----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:11:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pca2_1 (29) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.198578629999998 0.000000000000000 0.000000000000000 b 0.000000000000000 7.455624789999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.846402149999996 Atomic positions (fractional): *1 S 0.41620984769798 0.25317457171140 0.96000537500307 32.065 2 S 0.58379015230202 0.74682542828860 0.46000537500307 32.065 3 S 0.91620984769798 0.74682542828860 0.96000537500307 32.065 4 S 0.08379015230202 0.25317457171140 0.46000537500307 32.065 *5 S 0.68281096930578 0.25060449654862 0.91720145754130 32.065 6 S 0.31718903069422 0.74939550345138 0.41720145754130 32.065 7 S 0.18281096930578 0.74939550345138 0.91720145754130 32.065 8 S 0.81718903069422 0.25060449654862 0.41720145754130 32.065 *9 S 0.66174124588606 0.01121631793622 0.97342577557330 32.065 10 S 0.33825875411394 0.98878368206378 0.47342577557330 32.065 11 S 0.16174124588606 0.98878368206378 0.97342577557330 32.065 12 S 0.83825875411394 0.01121631793622 0.47342577557330 32.065 *13 S 0.52113216275085 0.46539620707442 0.12919585726382 32.065 14 S 0.47886783724915 0.53460379292558 0.62919585726382 32.065 15 S 0.02113216275085 0.53460379292558 0.12919585726382 32.065 16 S 0.97886783724915 0.46539620707442 0.62919585726382 32.065 *17 S 0.56611825577946 0.40267704911530 0.31705657956764 32.065 *18 S 0.60113941659488 0.57797530937454 0.04095970096022 32.065 19 S 0.10113941659488 0.42202469062546 0.04095970096022 32.065 20 S 0.89886058340512 0.57797530937454 0.54095970096022 32.065 *21 S 0.45575814448659 0.24731033132917 0.26526376404472 32.065 22 S 0.54424185551341 0.75268966867083 0.76526376404472 32.065 23 S 0.95575814448659 0.75268966867083 0.26526376404472 32.065 24 S 0.04424185551342 0.24731033132917 0.76526376404472 32.065 *25 S 0.98002662843677 0.02332393093900 0.62033740349486 32.065 26 S 0.01997337156323 0.97667606906100 0.12033740349486 32.065 27 S 0.48002662843677 0.97667606906100 0.62033740349486 32.065 28 S 0.51997337156323 0.02332393093900 0.12033740349486 32.065 *29 S 0.75723696921202 0.22661810955959 0.60506780629563 32.065 30 S 0.24276303078798 0.77338189044041 0.10506780629563 32.065 31 S 0.25723696921202 0.77338189044041 0.60506780629563 32.065 32 S 0.74276303078798 0.22661810955959 0.10506780629563 32.065 *33 S 0.73388753234062 0.40628826731177 0.69205099256577 32.065 34 S 0.26611246765938 0.59371173268823 0.19205099256577 32.065 35 S 0.23388753234062 0.59371173268823 0.69205099256577 32.065 36 S 0.76611246765938 0.40628826731177 0.19205099256577 32.065 *37 S 0.80915005951866 0.97292997204197 0.77629027492160 32.065 38 S 0.19084994048134 0.02707002795803 0.27629027492160 32.065 39 S 0.30915005951866 0.02707002795803 0.77629027492160 32.065 40 S 0.69084994048134 0.97292997204197 0.27629027492160 32.065 41 S 0.93388174422054 0.40267704911530 0.81705657956764 32.065 42 S 0.06611825577946 0.59732295088470 0.31705657956764 32.065 43 S 0.43388174422054 0.59732295088470 0.81705657956764 32.065 44 S 0.39886058340512 0.42202469062546 0.54095970096022 32.065 *45 K 0.77600457639931 0.65320950452617 0.37265913943804 39.098 46 K 0.22399542360069 0.34679049547383 0.87265913943804 39.098 47 K 0.27600457639931 0.34679049547383 0.37265913943804 39.098 48 K 0.72399542360069 0.65320950452617 0.87265913943804 39.098 *49 K 0.58438774922723 0.18332984511167 0.47139707442275 39.098 50 K 0.41561225077277 0.81667015488833 0.97139707442275 39.098 51 K 0.08438774922723 0.81667015488833 0.47139707442275 39.098 52 K 0.91561225077277 0.18332984511167 0.97139707442275 39.098 *53 K 0.46362750547851 0.79108658694955 0.27106260573425 39.098 54 K 0.53637249452149 0.20891341305045 0.77106260573425 39.098 55 K 0.96362750547851 0.20891341305045 0.27106260573425 39.098 56 K 0.03637249452149 0.79108658694955 0.77106260573425 39.098 *57 K 0.28843811883215 0.20145272089539 0.11916072447335 39.098 58 K 0.71156188116785 0.79854727910461 0.61916072447335 39.098 59 K 0.78843811883215 0.79854727910461 0.11916072447335 39.098 60 K 0.21156188116785 0.20145272089539 0.61916072447335 39.098 *61 Nb 0.56160382293511 0.25776057186701 0.02545782517154 92.906 62 Nb 0.43839617706489 0.74223942813299 0.52545782517154 92.906 63 Nb 0.06160382293511 0.74223942813299 0.02545782517154 92.906 64 Nb 0.93839617706489 0.25776057186701 0.52545782517154 92.906 *65 Nb 0.62270171792875 0.20167456273986 0.21160769352808 92.906 66 Nb 0.37729828207125 0.79832543726014 0.71160769352808 92.906 67 Nb 0.12270171792875 0.79832543726014 0.21160769352808 92.906 68 Nb 0.87729828207125 0.20167456273986 0.71160769352808 92.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.198578629999998 0.000000000000000 0.000000000000000 b 0.000000000000000 7.455624789999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.846402149999996 Atomic positions (fractional): *1 S 0.41620984769798 0.25317457171140 0.96000537500307 32.065 > 1 2 S 0.58379015230202 0.74682542828860 0.46000537500307 32.065 > 2 3 S 0.91620984769798 0.74682542828860 0.96000537500307 32.065 > 3 4 S 0.08379015230202 0.25317457171140 0.46000537500307 32.065 > 4 *5 S 0.68281096930578 0.25060449654862 0.91720145754130 32.065 > 5 6 S 0.31718903069422 0.74939550345138 0.41720145754130 32.065 > 6 7 S 0.18281096930578 0.74939550345138 0.91720145754130 32.065 > 7 8 S 0.81718903069422 0.25060449654862 0.41720145754130 32.065 > 8 *9 S 0.66174124588606 0.01121631793622 0.97342577557330 32.065 > 9 10 S 0.33825875411394 0.98878368206378 0.47342577557330 32.065 > 10 11 S 0.16174124588606 0.98878368206378 0.97342577557330 32.065 > 11 12 S 0.83825875411394 0.01121631793622 0.47342577557330 32.065 > 12 *13 S 0.52113216275085 0.46539620707442 0.12919585726382 32.065 > 13 14 S 0.47886783724915 0.53460379292558 0.62919585726382 32.065 > 14 15 S 0.02113216275085 0.53460379292558 0.12919585726382 32.065 > 15 16 S 0.97886783724915 0.46539620707442 0.62919585726382 32.065 > 16 *17 S 0.56611825577946 0.40267704911530 0.31705657956764 32.065 > 17 *18 S 0.60113941659488 0.57797530937454 0.04095970096022 32.065 > 18 19 S 0.10113941659488 0.42202469062546 0.04095970096022 32.065 > 19 20 S 0.89886058340512 0.57797530937454 0.54095970096022 32.065 > 20 *21 S 0.45575814448659 0.24731033132917 0.26526376404472 32.065 > 21 22 S 0.54424185551341 0.75268966867083 0.76526376404472 32.065 > 22 23 S 0.95575814448659 0.75268966867083 0.26526376404472 32.065 > 23 24 S 0.04424185551342 0.24731033132917 0.76526376404472 32.065 > 24 *25 S 0.98002662843677 0.02332393093900 0.62033740349486 32.065 > 25 26 S 0.01997337156323 0.97667606906100 0.12033740349486 32.065 > 26 27 S 0.48002662843677 0.97667606906100 0.62033740349486 32.065 > 27 28 S 0.51997337156323 0.02332393093900 0.12033740349486 32.065 > 28 *29 S 0.75723696921202 0.22661810955959 0.60506780629563 32.065 > 29 30 S 0.24276303078798 0.77338189044041 0.10506780629563 32.065 > 30 31 S 0.25723696921202 0.77338189044041 0.60506780629563 32.065 > 31 32 S 0.74276303078798 0.22661810955959 0.10506780629563 32.065 > 32 *33 S 0.73388753234062 0.40628826731177 0.69205099256577 32.065 > 33 34 S 0.26611246765938 0.59371173268823 0.19205099256577 32.065 > 34 35 S 0.23388753234062 0.59371173268823 0.69205099256577 32.065 > 35 36 S 0.76611246765938 0.40628826731177 0.19205099256577 32.065 > 36 *37 S 0.80915005951866 0.97292997204197 0.77629027492160 32.065 > 37 38 S 0.19084994048134 0.02707002795803 0.27629027492160 32.065 > 38 39 S 0.30915005951866 0.02707002795803 0.77629027492160 32.065 > 39 40 S 0.69084994048134 0.97292997204197 0.27629027492160 32.065 > 40 41 S 0.93388174422054 0.40267704911530 0.81705657956764 32.065 > 41 42 S 0.06611825577946 0.59732295088470 0.31705657956764 32.065 > 42 43 S 0.43388174422054 0.59732295088470 0.81705657956764 32.065 > 43 44 S 0.39886058340512 0.42202469062546 0.54095970096022 32.065 > 44 *45 K 0.77600457639931 0.65320950452617 0.37265913943804 39.098 > 45 46 K 0.22399542360069 0.34679049547383 0.87265913943804 39.098 > 46 47 K 0.27600457639931 0.34679049547383 0.37265913943804 39.098 > 47 48 K 0.72399542360069 0.65320950452617 0.87265913943804 39.098 > 48 *49 K 0.58438774922723 0.18332984511167 0.47139707442275 39.098 > 49 50 K 0.41561225077277 0.81667015488833 0.97139707442275 39.098 > 50 51 K 0.08438774922723 0.81667015488833 0.47139707442275 39.098 > 51 52 K 0.91561225077277 0.18332984511167 0.97139707442275 39.098 > 52 *53 K 0.46362750547851 0.79108658694955 0.27106260573425 39.098 > 53 54 K 0.53637249452149 0.20891341305045 0.77106260573425 39.098 > 54 55 K 0.96362750547851 0.20891341305045 0.27106260573425 39.098 > 55 56 K 0.03637249452149 0.79108658694955 0.77106260573425 39.098 > 56 *57 K 0.28843811883215 0.20145272089539 0.11916072447335 39.098 > 57 58 K 0.71156188116785 0.79854727910461 0.61916072447335 39.098 > 58 59 K 0.78843811883215 0.79854727910461 0.11916072447335 39.098 > 59 60 K 0.21156188116785 0.20145272089539 0.61916072447335 39.098 > 60 *61 Nb 0.56160382293511 0.25776057186701 0.02545782517154 92.906 > 61 62 Nb 0.43839617706489 0.74223942813299 0.52545782517154 92.906 > 62 63 Nb 0.06160382293511 0.74223942813299 0.02545782517154 92.906 > 63 64 Nb 0.93839617706489 0.25776057186701 0.52545782517154 92.906 > 64 *65 Nb 0.62270171792875 0.20167456273986 0.21160769352808 92.906 > 65 66 Nb 0.37729828207125 0.79832543726014 0.71160769352808 92.906 > 66 67 Nb 0.12270171792875 0.79832543726014 0.21160769352808 92.906 > 67 68 Nb 0.87729828207125 0.20167456273986 0.71160769352808 92.906 > 68 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.198578629999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.911249579999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.846402149999996 Atomic positions (fractional): *1 S 0.41620984769798 0.12658728585570 0.96000537500307 32.065 > 1 2 S 0.41620984769798 0.62658728585570 0.96000537500307 32.065 > 1 3 S 0.58379015230202 0.37341271414430 0.46000537500307 32.065 > 2 4 S 0.58379015230202 0.87341271414430 0.46000537500307 32.065 > 2 5 S 0.91620984769798 0.37341271414430 0.96000537500307 32.065 > 3 6 S 0.91620984769798 0.87341271414430 0.96000537500307 32.065 > 3 7 S 0.08379015230202 0.12658728585570 0.46000537500307 32.065 > 4 8 S 0.08379015230202 0.62658728585570 0.46000537500307 32.065 > 4 *9 S 0.68281096930578 0.12530224827431 0.91720145754130 32.065 > 5 10 S 0.68281096930578 0.62530224827431 0.91720145754130 32.065 > 5 11 S 0.31718903069422 0.37469775172569 0.41720145754130 32.065 > 6 12 S 0.31718903069422 0.87469775172569 0.41720145754130 32.065 > 6 13 S 0.18281096930578 0.37469775172569 0.91720145754130 32.065 > 7 14 S 0.18281096930578 0.87469775172569 0.91720145754130 32.065 > 7 15 S 0.81718903069422 0.12530224827431 0.41720145754130 32.065 > 8 16 S 0.81718903069422 0.62530224827431 0.41720145754130 32.065 > 8 *17 S 0.66174124588606 0.00560815896811 0.97342577557330 32.065 > 9 18 S 0.66174124588606 0.50560815896811 0.97342577557330 32.065 > 9 19 S 0.33825875411394 0.49439184103189 0.47342577557330 32.065 > 10 20 S 0.33825875411394 0.99439184103189 0.47342577557330 32.065 > 10 21 S 0.16174124588606 0.49439184103189 0.97342577557330 32.065 > 11 22 S 0.16174124588606 0.99439184103189 0.97342577557330 32.065 > 11 23 S 0.83825875411394 0.00560815896811 0.47342577557330 32.065 > 12 24 S 0.83825875411394 0.50560815896811 0.47342577557330 32.065 > 12 *25 S 0.52113216275085 0.23269810353721 0.12919585726382 32.065 > 13 26 S 0.52113216275085 0.73269810353721 0.12919585726382 32.065 > 13 27 S 0.47886783724915 0.26730189646279 0.62919585726382 32.065 > 14 28 S 0.47886783724915 0.76730189646279 0.62919585726382 32.065 > 14 29 S 0.02113216275085 0.26730189646279 0.12919585726382 32.065 > 15 30 S 0.02113216275085 0.76730189646279 0.12919585726382 32.065 > 15 31 S 0.97886783724915 0.23269810353721 0.62919585726382 32.065 > 16 32 S 0.97886783724915 0.73269810353721 0.62919585726382 32.065 > 16 *33 S 0.56611825577946 0.20133852455765 0.31705657956764 32.065 > 17 34 S 0.56611825577946 0.70133852455765 0.31705657956764 32.065 > 17 *35 S 0.60113941659488 0.28898765468727 0.04095970096022 32.065 > 18 36 S 0.60113941659488 0.78898765468727 0.04095970096022 32.065 > 18 37 S 0.10113941659488 0.21101234531273 0.04095970096022 32.065 > 19 38 S 0.10113941659488 0.71101234531273 0.04095970096022 32.065 > 19 39 S 0.89886058340512 0.28898765468727 0.54095970096022 32.065 > 20 40 S 0.89886058340512 0.78898765468727 0.54095970096022 32.065 > 20 *41 S 0.45575814448659 0.12365516566459 0.26526376404472 32.065 > 21 42 S 0.45575814448659 0.62365516566459 0.26526376404472 32.065 > 21 43 S 0.54424185551341 0.37634483433541 0.76526376404472 32.065 > 22 44 S 0.54424185551341 0.87634483433541 0.76526376404472 32.065 > 22 45 S 0.95575814448659 0.37634483433541 0.26526376404472 32.065 > 23 46 S 0.95575814448659 0.87634483433541 0.26526376404472 32.065 > 23 47 S 0.04424185551342 0.12365516566459 0.76526376404472 32.065 > 24 48 S 0.04424185551342 0.62365516566459 0.76526376404472 32.065 > 24 *49 S 0.98002662843677 0.01166196546950 0.62033740349486 32.065 > 25 50 S 0.98002662843677 0.51166196546950 0.62033740349486 32.065 > 25 51 S 0.01997337156323 0.48833803453050 0.12033740349486 32.065 > 26 52 S 0.01997337156323 0.98833803453050 0.12033740349486 32.065 > 26 53 S 0.48002662843677 0.48833803453050 0.62033740349486 32.065 > 27 54 S 0.48002662843677 0.98833803453050 0.62033740349486 32.065 > 27 55 S 0.51997337156323 0.01166196546950 0.12033740349486 32.065 > 28 56 S 0.51997337156323 0.51166196546950 0.12033740349486 32.065 > 28 *57 S 0.75723696921202 0.11330905477980 0.60506780629563 32.065 > 29 58 S 0.75723696921202 0.61330905477980 0.60506780629563 32.065 > 29 59 S 0.24276303078798 0.38669094522020 0.10506780629563 32.065 > 30 60 S 0.24276303078798 0.88669094522020 0.10506780629563 32.065 > 30 61 S 0.25723696921202 0.38669094522020 0.60506780629563 32.065 > 31 62 S 0.25723696921202 0.88669094522020 0.60506780629563 32.065 > 31 63 S 0.74276303078798 0.11330905477980 0.10506780629563 32.065 > 32 64 S 0.74276303078798 0.61330905477980 0.10506780629563 32.065 > 32 *65 S 0.73388753234062 0.20314413365589 0.69205099256577 32.065 > 33 66 S 0.73388753234062 0.70314413365589 0.69205099256577 32.065 > 33 67 S 0.26611246765938 0.29685586634411 0.19205099256577 32.065 > 34 68 S 0.26611246765938 0.79685586634411 0.19205099256577 32.065 > 34 69 S 0.23388753234062 0.29685586634411 0.69205099256577 32.065 > 35 70 S 0.23388753234062 0.79685586634411 0.69205099256577 32.065 > 35 71 S 0.76611246765938 0.20314413365589 0.19205099256577 32.065 > 36 72 S 0.76611246765938 0.70314413365589 0.19205099256577 32.065 > 36 *73 S 0.80915005951866 0.48646498602099 0.77629027492160 32.065 > 37 74 S 0.80915005951866 0.98646498602099 0.77629027492160 32.065 > 37 75 S 0.19084994048134 0.01353501397901 0.27629027492160 32.065 > 38 76 S 0.19084994048134 0.51353501397901 0.27629027492160 32.065 > 38 77 S 0.30915005951866 0.01353501397901 0.77629027492160 32.065 > 39 78 S 0.30915005951866 0.51353501397901 0.77629027492160 32.065 > 39 79 S 0.69084994048134 0.48646498602099 0.27629027492160 32.065 > 40 80 S 0.69084994048134 0.98646498602099 0.27629027492160 32.065 > 40 81 S 0.93388174422054 0.20133852455765 0.81705657956764 32.065 > 41 82 S 0.93388174422054 0.70133852455765 0.81705657956764 32.065 > 41 83 S 0.06611825577946 0.29866147544235 0.31705657956764 32.065 > 42 84 S 0.06611825577946 0.79866147544235 0.31705657956764 32.065 > 42 85 S 0.43388174422054 0.29866147544235 0.81705657956764 32.065 > 43 86 S 0.43388174422054 0.79866147544235 0.81705657956764 32.065 > 43 87 S 0.39886058340512 0.21101234531273 0.54095970096022 32.065 > 44 88 S 0.39886058340512 0.71101234531273 0.54095970096022 32.065 > 44 *89 K 0.77600457639931 0.32660475226309 0.37265913943804 39.098 > 45 90 K 0.77600457639931 0.82660475226309 0.37265913943804 39.098 > 45 91 K 0.22399542360069 0.17339524773691 0.87265913943804 39.098 > 46 92 K 0.22399542360069 0.67339524773691 0.87265913943804 39.098 > 46 93 K 0.27600457639931 0.17339524773691 0.37265913943804 39.098 > 47 94 K 0.27600457639931 0.67339524773691 0.37265913943804 39.098 > 47 95 K 0.72399542360069 0.32660475226309 0.87265913943804 39.098 > 48 96 K 0.72399542360069 0.82660475226309 0.87265913943804 39.098 > 48 *97 K 0.58438774922723 0.09166492255584 0.47139707442275 39.098 > 49 98 K 0.58438774922723 0.59166492255584 0.47139707442275 39.098 > 49 99 K 0.41561225077277 0.40833507744416 0.97139707442275 39.098 > 50 100 K 0.41561225077277 0.90833507744416 0.97139707442275 39.098 > 50 101 K 0.08438774922723 0.40833507744416 0.47139707442275 39.098 > 51 102 K 0.08438774922723 0.90833507744416 0.47139707442275 39.098 > 51 103 K 0.91561225077277 0.09166492255584 0.97139707442275 39.098 > 52 104 K 0.91561225077277 0.59166492255584 0.97139707442275 39.098 > 52 *105 K 0.46362750547851 0.39554329347477 0.27106260573425 39.098 > 53 106 K 0.46362750547851 0.89554329347477 0.27106260573425 39.098 > 53 107 K 0.53637249452149 0.10445670652523 0.77106260573425 39.098 > 54 108 K 0.53637249452149 0.60445670652523 0.77106260573425 39.098 > 54 109 K 0.96362750547851 0.10445670652523 0.27106260573425 39.098 > 55 110 K 0.96362750547851 0.60445670652523 0.27106260573425 39.098 > 55 111 K 0.03637249452149 0.39554329347477 0.77106260573425 39.098 > 56 112 K 0.03637249452149 0.89554329347477 0.77106260573425 39.098 > 56 *113 K 0.28843811883215 0.10072636044769 0.11916072447335 39.098 > 57 114 K 0.28843811883215 0.60072636044769 0.11916072447335 39.098 > 57 115 K 0.71156188116785 0.39927363955231 0.61916072447335 39.098 > 58 116 K 0.71156188116785 0.89927363955231 0.61916072447335 39.098 > 58 117 K 0.78843811883215 0.39927363955231 0.11916072447335 39.098 > 59 118 K 0.78843811883215 0.89927363955231 0.11916072447335 39.098 > 59 119 K 0.21156188116785 0.10072636044769 0.61916072447335 39.098 > 60 120 K 0.21156188116785 0.60072636044769 0.61916072447335 39.098 > 60 *121 Nb 0.56160382293511 0.12888028593351 0.02545782517154 92.906 > 61 122 Nb 0.56160382293511 0.62888028593351 0.02545782517154 92.906 > 61 123 Nb 0.43839617706489 0.37111971406649 0.52545782517154 92.906 > 62 124 Nb 0.43839617706489 0.87111971406649 0.52545782517154 92.906 > 62 125 Nb 0.06160382293511 0.37111971406649 0.02545782517154 92.906 > 63 126 Nb 0.06160382293511 0.87111971406649 0.02545782517154 92.906 > 63 127 Nb 0.93839617706489 0.12888028593351 0.52545782517154 92.906 > 64 128 Nb 0.93839617706489 0.62888028593351 0.52545782517154 92.906 > 64 *129 Nb 0.62270171792875 0.10083728136993 0.21160769352808 92.906 > 65 130 Nb 0.62270171792875 0.60083728136993 0.21160769352808 92.906 > 65 131 Nb 0.37729828207125 0.39916271863007 0.71160769352808 92.906 > 66 132 Nb 0.37729828207125 0.89916271863007 0.71160769352808 92.906 > 66 133 Nb 0.12270171792875 0.39916271863007 0.21160769352808 92.906 > 67 134 Nb 0.12270171792875 0.89916271863007 0.21160769352808 92.906 > 67 135 Nb 0.87729828207125 0.10083728136993 0.71160769352808 92.906 > 68 136 Nb 0.87729828207125 0.60083728136993 0.71160769352808 92.906 > 68 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6539721 0.0000000 0.0000000 0.0000000 4.6896092 0.0000000 0.0000000 0.0000000 5.4555333 -------------------------- Born effective charges -------------------------- 1 S -2.7496559 -0.0229297 -1.0576602 -0.0884723 -0.8011102 -0.0804943 -1.5893554 0.0133623 -1.9839930 2 S -2.7496559 -0.0229297 1.0576602 -0.0884723 -0.8011102 0.0804943 1.5893554 -0.0133623 -1.9839930 3 S -2.7496559 0.0229297 -1.0576602 0.0884723 -0.8011102 0.0804943 -1.5893554 -0.0133623 -1.9839930 4 S -2.7496559 0.0229297 1.0576602 0.0884723 -0.8011102 -0.0804943 1.5893554 0.0133623 -1.9839930 5 S -0.7622629 -0.3178513 0.6044470 -0.0509852 -0.4481923 0.0686122 0.4909884 0.7827236 -1.5173184 6 S -0.7622629 -0.3178513 -0.6044470 -0.0509852 -0.4481923 -0.0686122 -0.4909884 -0.7827236 -1.5173184 7 S -0.7622629 0.3178513 0.6044470 0.0509852 -0.4481923 -0.0686122 0.4909884 -0.7827236 -1.5173184 8 S -0.7622629 0.3178513 -0.6044470 0.0509852 -0.4481923 0.0686122 -0.4909884 0.7827236 -1.5173184 9 S -0.7770891 0.6786047 0.0296748 0.3961167 -0.8583548 -0.5100413 -0.2264299 -0.9645582 -0.4075095 10 S -0.7770891 0.6786047 -0.0296748 0.3961167 -0.8583548 0.5100413 0.2264299 0.9645582 -0.4075095 11 S -0.7770891 -0.6786047 0.0296748 -0.3961167 -0.8583548 0.5100413 -0.2264299 0.9645582 -0.4075095 12 S -0.7770891 -0.6786047 -0.0296748 -0.3961167 -0.8583548 -0.5100413 0.2264299 -0.9645582 -0.4075095 13 S -0.3576295 0.4040013 -0.0712056 0.6954647 -0.5237369 -0.9368039 -0.3402726 -0.8327441 -0.2941597 14 S -0.3576295 0.4040013 0.0712056 0.6954647 -0.5237369 0.9368039 0.3402726 0.8327441 -0.2941597 15 S -0.3576295 -0.4040013 -0.0712056 -0.6954647 -0.5237369 0.9368039 -0.3402726 0.8327441 -0.2941597 16 S -0.3576295 -0.4040013 0.0712056 -0.6954647 -0.5237369 -0.9368039 0.3402726 -0.8327441 -0.2941597 17 S -0.2398084 0.2067878 0.3035236 0.0167143 -0.7326863 -0.4838563 -0.2467966 -0.7694462 -1.3950551 18 S -0.4533358 -0.2575674 0.0102054 -0.5448646 -1.6328745 0.7294395 0.1646551 0.1678651 -0.8163963 19 S -0.4533358 0.2575674 0.0102054 0.5448646 -1.6328745 -0.7294395 0.1646551 -0.1678651 -0.8163963 20 S -0.4533358 0.2575674 -0.0102054 0.5448646 -1.6328745 0.7294395 -0.1646551 0.1678651 -0.8163963 21 S -1.5994008 0.1086717 0.4295719 0.3218201 -0.5046301 0.1792043 0.6610615 0.5245810 -0.5229047 22 S -1.5994008 0.1086717 -0.4295719 0.3218201 -0.5046301 -0.1792043 -0.6610615 -0.5245810 -0.5229047 23 S -1.5994008 -0.1086717 0.4295719 -0.3218201 -0.5046301 -0.1792043 0.6610615 -0.5245810 -0.5229047 24 S -1.5994008 -0.1086717 -0.4295719 -0.3218201 -0.5046301 0.1792043 -0.6610615 0.5245810 -0.5229047 25 S -0.9259737 0.5309699 0.2122789 0.4579297 -1.3828712 0.1466095 0.3295597 0.2758769 -1.7790817 26 S -0.9259737 0.5309699 -0.2122789 0.4579297 -1.3828712 -0.1466095 -0.3295597 -0.2758769 -1.7790817 27 S -0.9259737 -0.5309699 0.2122789 -0.4579297 -1.3828712 -0.1466095 0.3295597 -0.2758769 -1.7790817 28 S -0.9259737 -0.5309699 -0.2122789 -0.4579297 -1.3828712 0.1466095 -0.3295597 0.2758769 -1.7790817 29 S -0.9716137 -0.3513954 -0.7269480 -0.1968682 -0.0244279 0.4662345 -0.5515708 0.6547700 -0.3665494 30 S -0.9716137 -0.3513954 0.7269480 -0.1968682 -0.0244279 -0.4662345 0.5515708 -0.6547700 -0.3665494 31 S -0.9716137 0.3513954 -0.7269480 0.1968682 -0.0244279 -0.4662345 -0.5515708 -0.6547700 -0.3665494 32 S -0.9716137 0.3513954 0.7269480 0.1968682 -0.0244279 0.4662345 0.5515708 0.6547700 -0.3665494 33 S -0.9437498 0.6809938 0.5015732 0.5213326 -0.8312729 -0.2322956 0.0220083 -0.1957322 -0.8106142 34 S -0.9437498 0.6809938 -0.5015732 0.5213326 -0.8312729 0.2322956 -0.0220083 0.1957322 -0.8106142 35 S -0.9437498 -0.6809938 0.5015732 -0.5213326 -0.8312729 0.2322956 0.0220083 0.1957322 -0.8106142 36 S -0.9437498 -0.6809938 -0.5015732 -0.5213326 -0.8312729 -0.2322956 -0.0220083 -0.1957322 -0.8106142 37 S -1.3207105 -0.8755852 0.4343143 -0.8411738 -2.2650439 0.8873646 0.6959151 1.3779895 -1.8645696 38 S -1.3207105 -0.8755852 -0.4343143 -0.8411738 -2.2650439 -0.8873646 -0.6959151 -1.3779895 -1.8645696 39 S -1.3207105 0.8755852 0.4343143 0.8411738 -2.2650439 -0.8873646 0.6959151 -1.3779895 -1.8645696 40 S -1.3207105 0.8755852 -0.4343143 0.8411738 -2.2650439 0.8873646 -0.6959151 1.3779895 -1.8645696 41 S -0.2398084 -0.2067878 -0.3035236 -0.0167143 -0.7326863 -0.4838563 0.2467966 -0.7694462 -1.3950551 42 S -0.2398084 -0.2067878 0.3035236 -0.0167143 -0.7326863 0.4838563 -0.2467966 0.7694462 -1.3950551 43 S -0.2398084 0.2067878 -0.3035236 0.0167143 -0.7326863 0.4838563 0.2467966 0.7694462 -1.3950551 44 S -0.4533358 -0.2575674 -0.0102054 -0.5448646 -1.6328745 -0.7294395 -0.1646551 -0.1678651 -0.8163963 45 K 1.5568546 -0.0784934 0.0197349 -0.0158533 1.6117364 -0.1214014 0.0017766 -0.1374523 1.7743447 46 K 1.5568546 -0.0784934 -0.0197349 -0.0158533 1.6117364 0.1214014 -0.0017766 0.1374523 1.7743447 47 K 1.5568546 0.0784934 0.0197349 0.0158533 1.6117364 0.1214014 0.0017766 0.1374523 1.7743447 48 K 1.5568546 0.0784934 -0.0197349 0.0158533 1.6117364 -0.1214014 -0.0017766 -0.1374523 1.7743447 49 K 1.3506400 0.1681388 -0.0854690 0.0865533 1.2358534 -0.0725997 0.0013177 -0.1595645 1.3910119 50 K 1.3506400 0.1681388 0.0854690 0.0865533 1.2358534 0.0725997 -0.0013177 0.1595645 1.3910119 51 K 1.3506400 -0.1681388 -0.0854690 -0.0865533 1.2358534 0.0725997 0.0013177 0.1595645 1.3910119 52 K 1.3506400 -0.1681388 0.0854690 -0.0865533 1.2358534 -0.0725997 -0.0013177 -0.1595645 1.3910119 53 K 1.1794697 0.1059633 -0.0864153 0.1478129 1.3557331 -0.1382160 -0.1521500 -0.0430335 1.4411150 54 K 1.1794697 0.1059633 0.0864153 0.1478129 1.3557331 0.1382160 0.1521500 0.0430335 1.4411150 55 K 1.1794697 -0.1059633 -0.0864153 -0.1478129 1.3557331 0.1382160 -0.1521500 0.0430335 1.4411150 56 K 1.1794697 -0.1059633 0.0864153 -0.1478129 1.3557331 -0.1382160 0.1521500 -0.0430335 1.4411150 57 K 1.5496717 0.0939074 -0.1429961 0.1150070 1.3707159 -0.0667234 0.0385899 -0.0150895 0.6621239 58 K 1.5496717 0.0939074 0.1429961 0.1150070 1.3707159 0.0667234 -0.0385899 0.0150895 0.6621239 59 K 1.5496717 -0.0939074 -0.1429961 -0.1150070 1.3707159 0.0667234 0.0385899 0.0150895 0.6621239 60 K 1.5496717 -0.0939074 0.1429961 -0.1150070 1.3707159 -0.0667234 -0.0385899 -0.0150895 0.6621239 61 Nb 2.9381951 -0.1648689 0.3034130 -0.1462617 2.0208240 0.3527547 0.9924796 0.2164063 3.3264733 62 Nb 2.9381951 -0.1648689 -0.3034130 -0.1462617 2.0208240 -0.3527547 -0.9924796 -0.2164063 3.3264733 63 Nb 2.9381951 0.1648689 0.3034130 0.1462617 2.0208240 -0.3527547 0.9924796 -0.2164063 3.3264733 64 Nb 2.9381951 0.1648689 -0.3034130 0.1462617 2.0208240 0.3527547 -0.9924796 0.2164063 3.3264733 65 Nb 2.5263989 -0.6616539 -0.0718392 -0.6650928 2.4103383 -0.4436274 0.2289877 -0.9062113 3.1630829 66 Nb 2.5263989 -0.6616539 0.0718392 -0.6650928 2.4103383 0.4436274 -0.2289877 0.9062113 3.1630829 67 Nb 2.5263989 0.6616539 -0.0718392 0.6650928 2.4103383 0.4436274 0.2289877 0.9062113 3.1630829 68 Nb 2.5263989 0.6616539 0.0718392 0.6650928 2.4103383 -0.4436274 -0.2289877 -0.9062113 3.1630829 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 408/408 Permutation basis: 41820/41820 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 10608 Number of blocks in projector: 10608 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 2312 Use submatrix version of eigh solver. (1) Block: 500 / 2312 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 216 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 34 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1000 / 2312 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1500 / 2312 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 2000 / 2312 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 471 eigenvectors found. (1) Block: 2312 / 2312 (1) 286 eigenvectors found. (1) Complementary block size: 143 (1) Compute compressed projector. (1) Use standard solver. (1) 109 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2312 Use submatrix version of eigh solver. (1) Block: 500 / 2312 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 216 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1000 / 2312 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1500 / 2312 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 53 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 2000 / 2312 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 2312 / 2312 (1) 283 eigenvectors found. (1) Complementary block size: 143 (1) Compute compressed projector. (1) Use standard solver. (1) 109 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2312 Use submatrix version of eigh solver. (1) Block: 500 / 2312 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 216 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1000 / 2312 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1500 / 2312 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 2000 / 2312 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 2312 / 2312 (1) 298 eigenvectors found. (1) Complementary block size: 134 (1) Compute compressed projector. (1) Use standard solver. (1) 100 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1224 Use submatrix version of eigh solver. (1) Block: 500 / 1224 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1224 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1224 / 1224 (1) 216 eigenvectors found. (1) Complementary block size: 39 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1224 Use submatrix version of eigh solver. (1) Block: 500 / 1224 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1224 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1224 / 1224 (1) 216 eigenvectors found. (1) Complementary block size: 39 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1224 Use submatrix version of eigh solver. (1) Block: 500 / 1224 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1224 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1224 / 1224 (1) 216 eigenvectors found. (1) Complementary block size: 39 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. Tree of FC basis block matrices: - (10608, 10455), data: False |-- (1224, 1207), data: False |-- (1224, 22), data: (1224, 39) @ (39, 22) |-- (224, 216), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1224, 1207), data: False |-- (1224, 22), data: (1224, 39) @ (39, 22) |-- (224, 216), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1224, 1207), data: False |-- (1224, 22), data: (1224, 39) @ (39, 22) |-- (224, 216), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (2312, 2278), data: False |-- (2312, 100), data: (2312, 134) @ (134, 100) |-- (312, 298), data: True |-- (500, 478), data: False |-- (500, 18), data: (500, 40) @ (40, 18) |-- (250, 232), data: True |-- (250, 228), data: True |-- (500, 470), data: False |-- (500, 28), data: (500, 58) @ (58, 28) |-- (250, 222), data: True |-- (250, 220), data: True |-- (500, 466), data: False |-- (500, 32), data: (500, 66) @ (66, 32) |-- (250, 218), data: True |-- (250, 216), data: True |-- (500, 466), data: False |-- (500, 30), data: (500, 64) @ (64, 30) |-- (250, 216), data: True |-- (250, 220), data: True |-- (2312, 2278), data: False |-- (2312, 109), data: (2312, 143) @ (143, 109) |-- (312, 283), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True |-- (500, 472), data: False |-- (500, 25), data: (500, 53) @ (53, 25) |-- (250, 225), data: True |-- (250, 222), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 220), data: True |-- (250, 218), data: True |-- (500, 466), data: False |-- (500, 32), data: (500, 66) @ (66, 32) |-- (250, 216), data: True |-- (250, 218), data: True |-- (2312, 2278), data: False |-- (2312, 109), data: (2312, 143) @ (143, 109) |-- (312, 286), data: True |-- (500, 471), data: False |-- (500, 13), data: (500, 42) @ (42, 13) |-- (250, 224), data: True |-- (250, 234), data: True |-- (500, 478), data: False |-- (500, 20), data: (500, 42) @ (42, 20) |-- (250, 230), data: True |-- (250, 228), data: True |-- (500, 468), data: False |-- (500, 28), data: (500, 60) @ (60, 28) |-- (250, 222), data: True |-- (250, 218), data: True |-- (500, 466), data: False |-- (500, 34), data: (500, 68) @ (68, 34) |-- (250, 216), data: True |-- (250, 216), data: True ----- Solver_atoms: 1 -- 136 / 136 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 2080 - Time: 6.036 Solver_block: 200 / 2080 - Time: 5.583 Solver_block: 300 / 2080 - Time: 4.411 Solver_block: 400 / 2080 - Time: 4.584 Solver_block: 500 / 2080 - Time: 3.949 Solver_block: 600 / 2080 - Time: 4.554 Solver_block: 700 / 2080 - Time: 4.353 Solver_block: 800 / 2080 - Time: 5.635 Solver_block: 900 / 2080 - Time: 5.080 Solver_block: 1000 / 2080 - Time: 4.886 Solver_block: 1100 / 2080 - Time: 5.766 Solver_block: 1200 / 2080 - Time: 4.756 Solver_block: 1300 / 2080 - Time: 4.727 Solver_block: 1400 / 2080 - Time: 5.863 Solver_block: 1500 / 2080 - Time: 4.347 Solver_block: 1600 / 2080 - Time: 6.089 Solver_block: 1700 / 2080 - Time: 3.785 Solver_block: 1800 / 2080 - Time: 3.291 Solver_block: 1900 / 2080 - Time: 3.998 Solver_block: 2000 / 2080 - Time: 5.245 Solver_block: 2080 / 2080 - Time: 3.960 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 104.725 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 408/408 Permutation basis: 41820/41820 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 10608 Number of blocks in projector: 10608 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 2312 Use submatrix version of eigh solver. (1) Block: 500 / 2312 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 216 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 34 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1000 / 2312 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1500 / 2312 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 2000 / 2312 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 471 eigenvectors found. (1) Block: 2312 / 2312 (1) 286 eigenvectors found. (1) Complementary block size: 143 (1) Compute compressed projector. (1) Use standard solver. (1) 109 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2312 Use submatrix version of eigh solver. (1) Block: 500 / 2312 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 216 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1000 / 2312 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1500 / 2312 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 53 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 2000 / 2312 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 2312 / 2312 (1) 283 eigenvectors found. (1) Complementary block size: 143 (1) Compute compressed projector. (1) Use standard solver. (1) 109 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2312 Use submatrix version of eigh solver. (1) Block: 500 / 2312 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 216 eigenvectors found. (2) Complementary block size: 64 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1000 / 2312 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1500 / 2312 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 2000 / 2312 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 2312 / 2312 (1) 298 eigenvectors found. (1) Complementary block size: 134 (1) Compute compressed projector. (1) Use standard solver. (1) 100 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1224 Use submatrix version of eigh solver. (1) Block: 500 / 1224 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1224 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1224 / 1224 (1) 216 eigenvectors found. (1) Complementary block size: 39 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1224 Use submatrix version of eigh solver. (1) Block: 500 / 1224 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1224 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1224 / 1224 (1) 216 eigenvectors found. (1) Complementary block size: 39 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1224 Use submatrix version of eigh solver. (1) Block: 500 / 1224 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1224 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1224 / 1224 (1) 216 eigenvectors found. (1) Complementary block size: 39 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. Tree of FC basis block matrices: - (10608, 10455), data: False |-- (1224, 1207), data: False |-- (1224, 22), data: (1224, 39) @ (39, 22) |-- (224, 216), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1224, 1207), data: False |-- (1224, 22), data: (1224, 39) @ (39, 22) |-- (224, 216), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1224, 1207), data: False |-- (1224, 22), data: (1224, 39) @ (39, 22) |-- (224, 216), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (2312, 2278), data: False |-- (2312, 100), data: (2312, 134) @ (134, 100) |-- (312, 298), data: True |-- (500, 478), data: False |-- (500, 18), data: (500, 40) @ (40, 18) |-- (250, 232), data: True |-- (250, 228), data: True |-- (500, 470), data: False |-- (500, 28), data: (500, 58) @ (58, 28) |-- (250, 222), data: True |-- (250, 220), data: True |-- (500, 466), data: False |-- (500, 32), data: (500, 66) @ (66, 32) |-- (250, 218), data: True |-- (250, 216), data: True |-- (500, 466), data: False |-- (500, 30), data: (500, 64) @ (64, 30) |-- (250, 216), data: True |-- (250, 220), data: True |-- (2312, 2278), data: False |-- (2312, 109), data: (2312, 143) @ (143, 109) |-- (312, 283), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True |-- (500, 472), data: False |-- (500, 25), data: (500, 53) @ (53, 25) |-- (250, 225), data: True |-- (250, 222), data: True |-- (500, 468), data: False |-- (500, 30), data: (500, 62) @ (62, 30) |-- (250, 220), data: True |-- (250, 218), data: True |-- (500, 466), data: False |-- (500, 32), data: (500, 66) @ (66, 32) |-- (250, 216), data: True |-- (250, 218), data: True |-- (2312, 2278), data: False |-- (2312, 109), data: (2312, 143) @ (143, 109) |-- (312, 286), data: True |-- (500, 471), data: False |-- (500, 13), data: (500, 42) @ (42, 13) |-- (250, 224), data: True |-- (250, 234), data: True |-- (500, 478), data: False |-- (500, 20), data: (500, 42) @ (42, 20) |-- (250, 230), data: True |-- (250, 228), data: True |-- (500, 468), data: False |-- (500, 28), data: (500, 60) @ (60, 28) |-- (250, 222), data: True |-- (250, 218), data: True |-- (500, 466), data: False |-- (500, 34), data: (500, 68) @ (68, 34) |-- (250, 216), data: True |-- (250, 216), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:15:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:15:55]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pca2_1 (29) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.198578629999998 0.000000000000000 0.000000000000000 b 0.000000000000000 7.455624789999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.846402149999996 Atomic positions (fractional): 1 S 0.41620984769798 0.25317457171140 0.96000537500307 32.065 2 S 0.58379015230202 0.74682542828860 0.46000537500307 32.065 3 S 0.91620984769798 0.74682542828860 0.96000537500307 32.065 4 S 0.08379015230202 0.25317457171140 0.46000537500307 32.065 5 S 0.68281096930578 0.25060449654862 0.91720145754130 32.065 6 S 0.31718903069422 0.74939550345138 0.41720145754130 32.065 7 S 0.18281096930578 0.74939550345138 0.91720145754130 32.065 8 S 0.81718903069422 0.25060449654862 0.41720145754130 32.065 9 S 0.66174124588606 0.01121631793622 0.97342577557330 32.065 10 S 0.33825875411394 0.98878368206378 0.47342577557330 32.065 11 S 0.16174124588606 0.98878368206378 0.97342577557330 32.065 12 S 0.83825875411394 0.01121631793622 0.47342577557330 32.065 13 S 0.52113216275085 0.46539620707442 0.12919585726382 32.065 14 S 0.47886783724915 0.53460379292558 0.62919585726382 32.065 15 S 0.02113216275085 0.53460379292558 0.12919585726382 32.065 16 S 0.97886783724915 0.46539620707442 0.62919585726382 32.065 17 S 0.56611825577946 0.40267704911530 0.31705657956764 32.065 18 S 0.60113941659488 0.57797530937454 0.04095970096022 32.065 19 S 0.10113941659488 0.42202469062546 0.04095970096022 32.065 20 S 0.89886058340512 0.57797530937454 0.54095970096022 32.065 21 S 0.45575814448659 0.24731033132917 0.26526376404472 32.065 22 S 0.54424185551341 0.75268966867083 0.76526376404472 32.065 23 S 0.95575814448659 0.75268966867083 0.26526376404472 32.065 24 S 0.04424185551342 0.24731033132917 0.76526376404472 32.065 25 S 0.98002662843677 0.02332393093900 0.62033740349486 32.065 26 S 0.01997337156323 0.97667606906100 0.12033740349486 32.065 27 S 0.48002662843677 0.97667606906100 0.62033740349486 32.065 28 S 0.51997337156323 0.02332393093900 0.12033740349486 32.065 29 S 0.75723696921202 0.22661810955959 0.60506780629563 32.065 30 S 0.24276303078798 0.77338189044041 0.10506780629563 32.065 31 S 0.25723696921202 0.77338189044041 0.60506780629563 32.065 32 S 0.74276303078798 0.22661810955959 0.10506780629563 32.065 33 S 0.73388753234062 0.40628826731177 0.69205099256577 32.065 34 S 0.26611246765938 0.59371173268823 0.19205099256577 32.065 35 S 0.23388753234062 0.59371173268823 0.69205099256577 32.065 36 S 0.76611246765938 0.40628826731177 0.19205099256577 32.065 37 S 0.80915005951866 0.97292997204197 0.77629027492160 32.065 38 S 0.19084994048134 0.02707002795803 0.27629027492160 32.065 39 S 0.30915005951866 0.02707002795803 0.77629027492160 32.065 40 S 0.69084994048134 0.97292997204197 0.27629027492160 32.065 41 S 0.93388174422054 0.40267704911530 0.81705657956764 32.065 42 S 0.06611825577946 0.59732295088470 0.31705657956764 32.065 43 S 0.43388174422054 0.59732295088470 0.81705657956764 32.065 44 S 0.39886058340512 0.42202469062546 0.54095970096022 32.065 45 K 0.77600457639931 0.65320950452617 0.37265913943804 39.098 46 K 0.22399542360069 0.34679049547383 0.87265913943804 39.098 47 K 0.27600457639931 0.34679049547383 0.37265913943804 39.098 48 K 0.72399542360069 0.65320950452617 0.87265913943804 39.098 49 K 0.58438774922723 0.18332984511167 0.47139707442275 39.098 50 K 0.41561225077277 0.81667015488833 0.97139707442275 39.098 51 K 0.08438774922723 0.81667015488833 0.47139707442275 39.098 52 K 0.91561225077277 0.18332984511167 0.97139707442275 39.098 53 K 0.46362750547851 0.79108658694955 0.27106260573425 39.098 54 K 0.53637249452149 0.20891341305045 0.77106260573425 39.098 55 K 0.96362750547851 0.20891341305045 0.27106260573425 39.098 56 K 0.03637249452149 0.79108658694955 0.77106260573425 39.098 57 K 0.28843811883215 0.20145272089539 0.11916072447335 39.098 58 K 0.71156188116785 0.79854727910461 0.61916072447335 39.098 59 K 0.78843811883215 0.79854727910461 0.11916072447335 39.098 60 K 0.21156188116785 0.20145272089539 0.61916072447335 39.098 61 Nb 0.56160382293511 0.25776057186701 0.02545782517154 92.906 62 Nb 0.43839617706489 0.74223942813299 0.52545782517154 92.906 63 Nb 0.06160382293511 0.74223942813299 0.02545782517154 92.906 64 Nb 0.93839617706489 0.25776057186701 0.52545782517154 92.906 65 Nb 0.62270171792875 0.20167456273986 0.21160769352808 92.906 66 Nb 0.37729828207125 0.79832543726014 0.71160769352808 92.906 67 Nb 0.12270171792875 0.79832543726014 0.21160769352808 92.906 68 Nb 0.87729828207125 0.20167456273986 0.71160769352808 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.198578629999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.911249579999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.846402149999996 Atomic positions (fractional): 1 S 0.41620984769798 0.12658728585570 0.96000537500307 32.065 > 1 2 S 0.41620984769798 0.62658728585570 0.96000537500307 32.065 > 1 3 S 0.58379015230202 0.37341271414430 0.46000537500307 32.065 > 3 4 S 0.58379015230202 0.87341271414430 0.46000537500307 32.065 > 3 5 S 0.91620984769798 0.37341271414430 0.96000537500307 32.065 > 5 6 S 0.91620984769798 0.87341271414430 0.96000537500307 32.065 > 5 7 S 0.08379015230202 0.12658728585570 0.46000537500307 32.065 > 7 8 S 0.08379015230202 0.62658728585570 0.46000537500307 32.065 > 7 9 S 0.68281096930578 0.12530224827431 0.91720145754130 32.065 > 9 10 S 0.68281096930578 0.62530224827431 0.91720145754130 32.065 > 9 11 S 0.31718903069422 0.37469775172569 0.41720145754130 32.065 > 11 12 S 0.31718903069422 0.87469775172569 0.41720145754130 32.065 > 11 13 S 0.18281096930578 0.37469775172569 0.91720145754130 32.065 > 13 14 S 0.18281096930578 0.87469775172569 0.91720145754130 32.065 > 13 15 S 0.81718903069422 0.12530224827431 0.41720145754130 32.065 > 15 16 S 0.81718903069422 0.62530224827431 0.41720145754130 32.065 > 15 17 S 0.66174124588606 0.00560815896811 0.97342577557330 32.065 > 17 18 S 0.66174124588606 0.50560815896811 0.97342577557330 32.065 > 17 19 S 0.33825875411394 0.49439184103189 0.47342577557330 32.065 > 19 20 S 0.33825875411394 0.99439184103189 0.47342577557330 32.065 > 19 21 S 0.16174124588606 0.49439184103189 0.97342577557330 32.065 > 21 22 S 0.16174124588606 0.99439184103189 0.97342577557330 32.065 > 21 23 S 0.83825875411394 0.00560815896811 0.47342577557330 32.065 > 23 24 S 0.83825875411394 0.50560815896811 0.47342577557330 32.065 > 23 25 S 0.52113216275085 0.23269810353721 0.12919585726382 32.065 > 25 26 S 0.52113216275085 0.73269810353721 0.12919585726382 32.065 > 25 27 S 0.47886783724915 0.26730189646279 0.62919585726382 32.065 > 27 28 S 0.47886783724915 0.76730189646279 0.62919585726382 32.065 > 27 29 S 0.02113216275085 0.26730189646279 0.12919585726382 32.065 > 29 30 S 0.02113216275085 0.76730189646279 0.12919585726382 32.065 > 29 31 S 0.97886783724915 0.23269810353721 0.62919585726382 32.065 > 31 32 S 0.97886783724915 0.73269810353721 0.62919585726382 32.065 > 31 33 S 0.56611825577946 0.20133852455765 0.31705657956764 32.065 > 33 34 S 0.56611825577946 0.70133852455765 0.31705657956764 32.065 > 33 35 S 0.60113941659488 0.28898765468727 0.04095970096022 32.065 > 35 36 S 0.60113941659488 0.78898765468727 0.04095970096022 32.065 > 35 37 S 0.10113941659488 0.21101234531273 0.04095970096022 32.065 > 37 38 S 0.10113941659488 0.71101234531273 0.04095970096022 32.065 > 37 39 S 0.89886058340512 0.28898765468727 0.54095970096022 32.065 > 39 40 S 0.89886058340512 0.78898765468727 0.54095970096022 32.065 > 39 41 S 0.45575814448659 0.12365516566459 0.26526376404472 32.065 > 41 42 S 0.45575814448659 0.62365516566459 0.26526376404472 32.065 > 41 43 S 0.54424185551341 0.37634483433541 0.76526376404472 32.065 > 43 44 S 0.54424185551341 0.87634483433541 0.76526376404472 32.065 > 43 45 S 0.95575814448659 0.37634483433541 0.26526376404472 32.065 > 45 46 S 0.95575814448659 0.87634483433541 0.26526376404472 32.065 > 45 47 S 0.04424185551342 0.12365516566459 0.76526376404472 32.065 > 47 48 S 0.04424185551342 0.62365516566459 0.76526376404472 32.065 > 47 49 S 0.98002662843677 0.01166196546950 0.62033740349486 32.065 > 49 50 S 0.98002662843677 0.51166196546950 0.62033740349486 32.065 > 49 51 S 0.01997337156323 0.48833803453050 0.12033740349486 32.065 > 51 52 S 0.01997337156323 0.98833803453050 0.12033740349486 32.065 > 51 53 S 0.48002662843677 0.48833803453050 0.62033740349486 32.065 > 53 54 S 0.48002662843677 0.98833803453050 0.62033740349486 32.065 > 53 55 S 0.51997337156323 0.01166196546950 0.12033740349486 32.065 > 55 56 S 0.51997337156323 0.51166196546950 0.12033740349486 32.065 > 55 57 S 0.75723696921202 0.11330905477980 0.60506780629563 32.065 > 57 58 S 0.75723696921202 0.61330905477980 0.60506780629563 32.065 > 57 59 S 0.24276303078798 0.38669094522020 0.10506780629563 32.065 > 59 60 S 0.24276303078798 0.88669094522020 0.10506780629563 32.065 > 59 61 S 0.25723696921202 0.38669094522020 0.60506780629563 32.065 > 61 62 S 0.25723696921202 0.88669094522020 0.60506780629563 32.065 > 61 63 S 0.74276303078798 0.11330905477980 0.10506780629563 32.065 > 63 64 S 0.74276303078798 0.61330905477980 0.10506780629563 32.065 > 63 65 S 0.73388753234062 0.20314413365589 0.69205099256577 32.065 > 65 66 S 0.73388753234062 0.70314413365589 0.69205099256577 32.065 > 65 67 S 0.26611246765938 0.29685586634411 0.19205099256577 32.065 > 67 68 S 0.26611246765938 0.79685586634411 0.19205099256577 32.065 > 67 69 S 0.23388753234062 0.29685586634411 0.69205099256577 32.065 > 69 70 S 0.23388753234062 0.79685586634411 0.69205099256577 32.065 > 69 71 S 0.76611246765938 0.20314413365589 0.19205099256577 32.065 > 71 72 S 0.76611246765938 0.70314413365589 0.19205099256577 32.065 > 71 73 S 0.80915005951866 0.48646498602099 0.77629027492160 32.065 > 73 74 S 0.80915005951866 0.98646498602099 0.77629027492160 32.065 > 73 75 S 0.19084994048134 0.01353501397901 0.27629027492160 32.065 > 75 76 S 0.19084994048134 0.51353501397901 0.27629027492160 32.065 > 75 77 S 0.30915005951866 0.01353501397901 0.77629027492160 32.065 > 77 78 S 0.30915005951866 0.51353501397901 0.77629027492160 32.065 > 77 79 S 0.69084994048134 0.48646498602099 0.27629027492160 32.065 > 79 80 S 0.69084994048134 0.98646498602099 0.27629027492160 32.065 > 79 81 S 0.93388174422054 0.20133852455765 0.81705657956764 32.065 > 81 82 S 0.93388174422054 0.70133852455765 0.81705657956764 32.065 > 81 83 S 0.06611825577946 0.29866147544235 0.31705657956764 32.065 > 83 84 S 0.06611825577946 0.79866147544235 0.31705657956764 32.065 > 83 85 S 0.43388174422054 0.29866147544235 0.81705657956764 32.065 > 85 86 S 0.43388174422054 0.79866147544235 0.81705657956764 32.065 > 85 87 S 0.39886058340512 0.21101234531273 0.54095970096022 32.065 > 87 88 S 0.39886058340512 0.71101234531273 0.54095970096022 32.065 > 87 89 K 0.77600457639931 0.32660475226309 0.37265913943804 39.098 > 89 90 K 0.77600457639931 0.82660475226309 0.37265913943804 39.098 > 89 91 K 0.22399542360069 0.17339524773691 0.87265913943804 39.098 > 91 92 K 0.22399542360069 0.67339524773691 0.87265913943804 39.098 > 91 93 K 0.27600457639931 0.17339524773691 0.37265913943804 39.098 > 93 94 K 0.27600457639931 0.67339524773691 0.37265913943804 39.098 > 93 95 K 0.72399542360069 0.32660475226309 0.87265913943804 39.098 > 95 96 K 0.72399542360069 0.82660475226309 0.87265913943804 39.098 > 95 97 K 0.58438774922723 0.09166492255584 0.47139707442275 39.098 > 97 98 K 0.58438774922723 0.59166492255584 0.47139707442275 39.098 > 97 99 K 0.41561225077277 0.40833507744416 0.97139707442275 39.098 > 99 100 K 0.41561225077277 0.90833507744416 0.97139707442275 39.098 > 99 101 K 0.08438774922723 0.40833507744416 0.47139707442275 39.098 > 101 102 K 0.08438774922723 0.90833507744416 0.47139707442275 39.098 > 101 103 K 0.91561225077277 0.09166492255584 0.97139707442275 39.098 > 103 104 K 0.91561225077277 0.59166492255584 0.97139707442275 39.098 > 103 105 K 0.46362750547851 0.39554329347477 0.27106260573425 39.098 > 105 106 K 0.46362750547851 0.89554329347477 0.27106260573425 39.098 > 105 107 K 0.53637249452149 0.10445670652523 0.77106260573425 39.098 > 107 108 K 0.53637249452149 0.60445670652523 0.77106260573425 39.098 > 107 109 K 0.96362750547851 0.10445670652523 0.27106260573425 39.098 > 109 110 K 0.96362750547851 0.60445670652523 0.27106260573425 39.098 > 109 111 K 0.03637249452149 0.39554329347477 0.77106260573425 39.098 > 111 112 K 0.03637249452149 0.89554329347477 0.77106260573425 39.098 > 111 113 K 0.28843811883215 0.10072636044769 0.11916072447335 39.098 > 113 114 K 0.28843811883215 0.60072636044769 0.11916072447335 39.098 > 113 115 K 0.71156188116785 0.39927363955231 0.61916072447335 39.098 > 115 116 K 0.71156188116785 0.89927363955231 0.61916072447335 39.098 > 115 117 K 0.78843811883215 0.39927363955231 0.11916072447335 39.098 > 117 118 K 0.78843811883215 0.89927363955231 0.11916072447335 39.098 > 117 119 K 0.21156188116785 0.10072636044769 0.61916072447335 39.098 > 119 120 K 0.21156188116785 0.60072636044769 0.61916072447335 39.098 > 119 121 Nb 0.56160382293511 0.12888028593351 0.02545782517154 92.906 > 121 122 Nb 0.56160382293511 0.62888028593351 0.02545782517154 92.906 > 121 123 Nb 0.43839617706489 0.37111971406649 0.52545782517154 92.906 > 123 124 Nb 0.43839617706489 0.87111971406649 0.52545782517154 92.906 > 123 125 Nb 0.06160382293511 0.37111971406649 0.02545782517154 92.906 > 125 126 Nb 0.06160382293511 0.87111971406649 0.02545782517154 92.906 > 125 127 Nb 0.93839617706489 0.12888028593351 0.52545782517154 92.906 > 127 128 Nb 0.93839617706489 0.62888028593351 0.52545782517154 92.906 > 127 129 Nb 0.62270171792875 0.10083728136993 0.21160769352808 92.906 > 129 130 Nb 0.62270171792875 0.60083728136993 0.21160769352808 92.906 > 129 131 Nb 0.37729828207125 0.39916271863007 0.71160769352808 92.906 > 131 132 Nb 0.37729828207125 0.89916271863007 0.71160769352808 92.906 > 131 133 Nb 0.12270171792875 0.39916271863007 0.21160769352808 92.906 > 133 134 Nb 0.12270171792875 0.89916271863007 0.21160769352808 92.906 > 133 135 Nb 0.87729828207125 0.10083728136993 0.71160769352808 92.906 > 135 136 Nb 0.87729828207125 0.60083728136993 0.71160769352808 92.906 > 135 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6539721 0.0000000 0.0000000 0.0000000 4.6896092 0.0000000 0.0000000 0.0000000 5.4555333 -------------------------- Born effective charges -------------------------- 1 S -2.7496559 -0.0229297 -1.0576602 -0.0884723 -0.8011102 -0.0804943 -1.5893554 0.0133623 -1.9839930 2 S -2.7496559 -0.0229297 1.0576602 -0.0884723 -0.8011102 0.0804943 1.5893554 -0.0133623 -1.9839930 3 S -2.7496559 0.0229297 -1.0576602 0.0884723 -0.8011102 0.0804943 -1.5893554 -0.0133623 -1.9839930 4 S -2.7496559 0.0229297 1.0576602 0.0884723 -0.8011102 -0.0804943 1.5893554 0.0133623 -1.9839930 5 S -0.7622629 -0.3178513 0.6044470 -0.0509852 -0.4481923 0.0686122 0.4909884 0.7827236 -1.5173184 6 S -0.7622629 -0.3178513 -0.6044470 -0.0509852 -0.4481923 -0.0686122 -0.4909884 -0.7827236 -1.5173184 7 S -0.7622629 0.3178513 0.6044470 0.0509852 -0.4481923 -0.0686122 0.4909884 -0.7827236 -1.5173184 8 S -0.7622629 0.3178513 -0.6044470 0.0509852 -0.4481923 0.0686122 -0.4909884 0.7827236 -1.5173184 9 S -0.7770891 0.6786047 0.0296748 0.3961167 -0.8583548 -0.5100413 -0.2264299 -0.9645582 -0.4075095 10 S -0.7770891 0.6786047 -0.0296748 0.3961167 -0.8583548 0.5100413 0.2264299 0.9645582 -0.4075095 11 S -0.7770891 -0.6786047 0.0296748 -0.3961167 -0.8583548 0.5100413 -0.2264299 0.9645582 -0.4075095 12 S -0.7770891 -0.6786047 -0.0296748 -0.3961167 -0.8583548 -0.5100413 0.2264299 -0.9645582 -0.4075095 13 S -0.3576295 0.4040013 -0.0712056 0.6954647 -0.5237369 -0.9368039 -0.3402726 -0.8327441 -0.2941597 14 S -0.3576295 0.4040013 0.0712056 0.6954647 -0.5237369 0.9368039 0.3402726 0.8327441 -0.2941597 15 S -0.3576295 -0.4040013 -0.0712056 -0.6954647 -0.5237369 0.9368039 -0.3402726 0.8327441 -0.2941597 16 S -0.3576295 -0.4040013 0.0712056 -0.6954647 -0.5237369 -0.9368039 0.3402726 -0.8327441 -0.2941597 17 S -0.2398084 0.2067878 0.3035236 0.0167143 -0.7326863 -0.4838563 -0.2467966 -0.7694462 -1.3950551 18 S -0.4533358 -0.2575674 0.0102054 -0.5448646 -1.6328745 0.7294395 0.1646551 0.1678651 -0.8163963 19 S -0.4533358 0.2575674 0.0102054 0.5448646 -1.6328745 -0.7294395 0.1646551 -0.1678651 -0.8163963 20 S -0.4533358 0.2575674 -0.0102054 0.5448646 -1.6328745 0.7294395 -0.1646551 0.1678651 -0.8163963 21 S -1.5994008 0.1086717 0.4295719 0.3218201 -0.5046301 0.1792043 0.6610615 0.5245810 -0.5229047 22 S -1.5994008 0.1086717 -0.4295719 0.3218201 -0.5046301 -0.1792043 -0.6610615 -0.5245810 -0.5229047 23 S -1.5994008 -0.1086717 0.4295719 -0.3218201 -0.5046301 -0.1792043 0.6610615 -0.5245810 -0.5229047 24 S -1.5994008 -0.1086717 -0.4295719 -0.3218201 -0.5046301 0.1792043 -0.6610615 0.5245810 -0.5229047 25 S -0.9259737 0.5309699 0.2122789 0.4579297 -1.3828712 0.1466095 0.3295597 0.2758769 -1.7790817 26 S -0.9259737 0.5309699 -0.2122789 0.4579297 -1.3828712 -0.1466095 -0.3295597 -0.2758769 -1.7790817 27 S -0.9259737 -0.5309699 0.2122789 -0.4579297 -1.3828712 -0.1466095 0.3295597 -0.2758769 -1.7790817 28 S -0.9259737 -0.5309699 -0.2122789 -0.4579297 -1.3828712 0.1466095 -0.3295597 0.2758769 -1.7790817 29 S -0.9716137 -0.3513954 -0.7269480 -0.1968682 -0.0244279 0.4662345 -0.5515708 0.6547700 -0.3665494 30 S -0.9716137 -0.3513954 0.7269480 -0.1968682 -0.0244279 -0.4662345 0.5515708 -0.6547700 -0.3665494 31 S -0.9716137 0.3513954 -0.7269480 0.1968682 -0.0244279 -0.4662345 -0.5515708 -0.6547700 -0.3665494 32 S -0.9716137 0.3513954 0.7269480 0.1968682 -0.0244279 0.4662345 0.5515708 0.6547700 -0.3665494 33 S -0.9437498 0.6809938 0.5015732 0.5213326 -0.8312729 -0.2322956 0.0220083 -0.1957322 -0.8106142 34 S -0.9437498 0.6809938 -0.5015732 0.5213326 -0.8312729 0.2322956 -0.0220083 0.1957322 -0.8106142 35 S -0.9437498 -0.6809938 0.5015732 -0.5213326 -0.8312729 0.2322956 0.0220083 0.1957322 -0.8106142 36 S -0.9437498 -0.6809938 -0.5015732 -0.5213326 -0.8312729 -0.2322956 -0.0220083 -0.1957322 -0.8106142 37 S -1.3207105 -0.8755852 0.4343143 -0.8411738 -2.2650439 0.8873646 0.6959151 1.3779895 -1.8645696 38 S -1.3207105 -0.8755852 -0.4343143 -0.8411738 -2.2650439 -0.8873646 -0.6959151 -1.3779895 -1.8645696 39 S -1.3207105 0.8755852 0.4343143 0.8411738 -2.2650439 -0.8873646 0.6959151 -1.3779895 -1.8645696 40 S -1.3207105 0.8755852 -0.4343143 0.8411738 -2.2650439 0.8873646 -0.6959151 1.3779895 -1.8645696 41 S -0.2398084 -0.2067878 -0.3035236 -0.0167143 -0.7326863 -0.4838563 0.2467966 -0.7694462 -1.3950551 42 S -0.2398084 -0.2067878 0.3035236 -0.0167143 -0.7326863 0.4838563 -0.2467966 0.7694462 -1.3950551 43 S -0.2398084 0.2067878 -0.3035236 0.0167143 -0.7326863 0.4838563 0.2467966 0.7694462 -1.3950551 44 S -0.4533358 -0.2575674 -0.0102054 -0.5448646 -1.6328745 -0.7294395 -0.1646551 -0.1678651 -0.8163963 45 K 1.5568546 -0.0784934 0.0197349 -0.0158533 1.6117364 -0.1214014 0.0017766 -0.1374523 1.7743447 46 K 1.5568546 -0.0784934 -0.0197349 -0.0158533 1.6117364 0.1214014 -0.0017766 0.1374523 1.7743447 47 K 1.5568546 0.0784934 0.0197349 0.0158533 1.6117364 0.1214014 0.0017766 0.1374523 1.7743447 48 K 1.5568546 0.0784934 -0.0197349 0.0158533 1.6117364 -0.1214014 -0.0017766 -0.1374523 1.7743447 49 K 1.3506400 0.1681388 -0.0854690 0.0865533 1.2358534 -0.0725997 0.0013177 -0.1595645 1.3910119 50 K 1.3506400 0.1681388 0.0854690 0.0865533 1.2358534 0.0725997 -0.0013177 0.1595645 1.3910119 51 K 1.3506400 -0.1681388 -0.0854690 -0.0865533 1.2358534 0.0725997 0.0013177 0.1595645 1.3910119 52 K 1.3506400 -0.1681388 0.0854690 -0.0865533 1.2358534 -0.0725997 -0.0013177 -0.1595645 1.3910119 53 K 1.1794697 0.1059633 -0.0864153 0.1478129 1.3557331 -0.1382160 -0.1521500 -0.0430335 1.4411150 54 K 1.1794697 0.1059633 0.0864153 0.1478129 1.3557331 0.1382160 0.1521500 0.0430335 1.4411150 55 K 1.1794697 -0.1059633 -0.0864153 -0.1478129 1.3557331 0.1382160 -0.1521500 0.0430335 1.4411150 56 K 1.1794697 -0.1059633 0.0864153 -0.1478129 1.3557331 -0.1382160 0.1521500 -0.0430335 1.4411150 57 K 1.5496717 0.0939074 -0.1429961 0.1150070 1.3707159 -0.0667234 0.0385899 -0.0150895 0.6621239 58 K 1.5496717 0.0939074 0.1429961 0.1150070 1.3707159 0.0667234 -0.0385899 0.0150895 0.6621239 59 K 1.5496717 -0.0939074 -0.1429961 -0.1150070 1.3707159 0.0667234 0.0385899 0.0150895 0.6621239 60 K 1.5496717 -0.0939074 0.1429961 -0.1150070 1.3707159 -0.0667234 -0.0385899 -0.0150895 0.6621239 61 Nb 2.9381951 -0.1648689 0.3034130 -0.1462617 2.0208240 0.3527547 0.9924796 0.2164063 3.3264733 62 Nb 2.9381951 -0.1648689 -0.3034130 -0.1462617 2.0208240 -0.3527547 -0.9924796 -0.2164063 3.3264733 63 Nb 2.9381951 0.1648689 0.3034130 0.1462617 2.0208240 -0.3527547 0.9924796 -0.2164063 3.3264733 64 Nb 2.9381951 0.1648689 -0.3034130 0.1462617 2.0208240 0.3527547 -0.9924796 0.2164063 3.3264733 65 Nb 2.5263989 -0.6616539 -0.0718392 -0.6650928 2.4103383 -0.4436274 0.2289877 -0.9062113 3.1630829 66 Nb 2.5263989 -0.6616539 0.0718392 -0.6650928 2.4103383 0.4436274 -0.2289877 0.9062113 3.1630829 67 Nb 2.5263989 0.6616539 -0.0718392 0.6650928 2.4103383 0.4436274 0.2289877 0.9062113 3.1630829 68 Nb 2.5263989 0.6616539 0.0718392 0.6650928 2.4103383 -0.4436274 -0.2289877 -0.9062113 3.1630829 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 35, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:17:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:17:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pca2_1 (29) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.198578629999998 0.000000000000000 0.000000000000000 b 0.000000000000000 7.455624789999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.846402149999996 Atomic positions (fractional): 1 S 0.41620984769798 0.25317457171140 0.96000537500307 32.065 2 S 0.58379015230202 0.74682542828860 0.46000537500307 32.065 3 S 0.91620984769798 0.74682542828860 0.96000537500307 32.065 4 S 0.08379015230202 0.25317457171140 0.46000537500307 32.065 5 S 0.68281096930578 0.25060449654862 0.91720145754130 32.065 6 S 0.31718903069422 0.74939550345138 0.41720145754130 32.065 7 S 0.18281096930578 0.74939550345138 0.91720145754130 32.065 8 S 0.81718903069422 0.25060449654862 0.41720145754130 32.065 9 S 0.66174124588606 0.01121631793622 0.97342577557330 32.065 10 S 0.33825875411394 0.98878368206378 0.47342577557330 32.065 11 S 0.16174124588606 0.98878368206378 0.97342577557330 32.065 12 S 0.83825875411394 0.01121631793622 0.47342577557330 32.065 13 S 0.52113216275085 0.46539620707442 0.12919585726382 32.065 14 S 0.47886783724915 0.53460379292558 0.62919585726382 32.065 15 S 0.02113216275085 0.53460379292558 0.12919585726382 32.065 16 S 0.97886783724915 0.46539620707442 0.62919585726382 32.065 17 S 0.56611825577946 0.40267704911530 0.31705657956764 32.065 18 S 0.60113941659488 0.57797530937454 0.04095970096022 32.065 19 S 0.10113941659488 0.42202469062546 0.04095970096022 32.065 20 S 0.89886058340512 0.57797530937454 0.54095970096022 32.065 21 S 0.45575814448659 0.24731033132917 0.26526376404472 32.065 22 S 0.54424185551341 0.75268966867083 0.76526376404472 32.065 23 S 0.95575814448659 0.75268966867083 0.26526376404472 32.065 24 S 0.04424185551342 0.24731033132917 0.76526376404472 32.065 25 S 0.98002662843677 0.02332393093900 0.62033740349486 32.065 26 S 0.01997337156323 0.97667606906100 0.12033740349486 32.065 27 S 0.48002662843677 0.97667606906100 0.62033740349486 32.065 28 S 0.51997337156323 0.02332393093900 0.12033740349486 32.065 29 S 0.75723696921202 0.22661810955959 0.60506780629563 32.065 30 S 0.24276303078798 0.77338189044041 0.10506780629563 32.065 31 S 0.25723696921202 0.77338189044041 0.60506780629563 32.065 32 S 0.74276303078798 0.22661810955959 0.10506780629563 32.065 33 S 0.73388753234062 0.40628826731177 0.69205099256577 32.065 34 S 0.26611246765938 0.59371173268823 0.19205099256577 32.065 35 S 0.23388753234062 0.59371173268823 0.69205099256577 32.065 36 S 0.76611246765938 0.40628826731177 0.19205099256577 32.065 37 S 0.80915005951866 0.97292997204197 0.77629027492160 32.065 38 S 0.19084994048134 0.02707002795803 0.27629027492160 32.065 39 S 0.30915005951866 0.02707002795803 0.77629027492160 32.065 40 S 0.69084994048134 0.97292997204197 0.27629027492160 32.065 41 S 0.93388174422054 0.40267704911530 0.81705657956764 32.065 42 S 0.06611825577946 0.59732295088470 0.31705657956764 32.065 43 S 0.43388174422054 0.59732295088470 0.81705657956764 32.065 44 S 0.39886058340512 0.42202469062546 0.54095970096022 32.065 45 K 0.77600457639931 0.65320950452617 0.37265913943804 39.098 46 K 0.22399542360069 0.34679049547383 0.87265913943804 39.098 47 K 0.27600457639931 0.34679049547383 0.37265913943804 39.098 48 K 0.72399542360069 0.65320950452617 0.87265913943804 39.098 49 K 0.58438774922723 0.18332984511167 0.47139707442275 39.098 50 K 0.41561225077277 0.81667015488833 0.97139707442275 39.098 51 K 0.08438774922723 0.81667015488833 0.47139707442275 39.098 52 K 0.91561225077277 0.18332984511167 0.97139707442275 39.098 53 K 0.46362750547851 0.79108658694955 0.27106260573425 39.098 54 K 0.53637249452149 0.20891341305045 0.77106260573425 39.098 55 K 0.96362750547851 0.20891341305045 0.27106260573425 39.098 56 K 0.03637249452149 0.79108658694955 0.77106260573425 39.098 57 K 0.28843811883215 0.20145272089539 0.11916072447335 39.098 58 K 0.71156188116785 0.79854727910461 0.61916072447335 39.098 59 K 0.78843811883215 0.79854727910461 0.11916072447335 39.098 60 K 0.21156188116785 0.20145272089539 0.61916072447335 39.098 61 Nb 0.56160382293511 0.25776057186701 0.02545782517154 92.906 62 Nb 0.43839617706489 0.74223942813299 0.52545782517154 92.906 63 Nb 0.06160382293511 0.74223942813299 0.02545782517154 92.906 64 Nb 0.93839617706489 0.25776057186701 0.52545782517154 92.906 65 Nb 0.62270171792875 0.20167456273986 0.21160769352808 92.906 66 Nb 0.37729828207125 0.79832543726014 0.71160769352808 92.906 67 Nb 0.12270171792875 0.79832543726014 0.21160769352808 92.906 68 Nb 0.87729828207125 0.20167456273986 0.71160769352808 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.198578629999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.911249579999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.846402149999996 Atomic positions (fractional): 1 S 0.41620984769798 0.12658728585570 0.96000537500307 32.065 > 1 2 S 0.41620984769798 0.62658728585570 0.96000537500307 32.065 > 1 3 S 0.58379015230202 0.37341271414430 0.46000537500307 32.065 > 3 4 S 0.58379015230202 0.87341271414430 0.46000537500307 32.065 > 3 5 S 0.91620984769798 0.37341271414430 0.96000537500307 32.065 > 5 6 S 0.91620984769798 0.87341271414430 0.96000537500307 32.065 > 5 7 S 0.08379015230202 0.12658728585570 0.46000537500307 32.065 > 7 8 S 0.08379015230202 0.62658728585570 0.46000537500307 32.065 > 7 9 S 0.68281096930578 0.12530224827431 0.91720145754130 32.065 > 9 10 S 0.68281096930578 0.62530224827431 0.91720145754130 32.065 > 9 11 S 0.31718903069422 0.37469775172569 0.41720145754130 32.065 > 11 12 S 0.31718903069422 0.87469775172569 0.41720145754130 32.065 > 11 13 S 0.18281096930578 0.37469775172569 0.91720145754130 32.065 > 13 14 S 0.18281096930578 0.87469775172569 0.91720145754130 32.065 > 13 15 S 0.81718903069422 0.12530224827431 0.41720145754130 32.065 > 15 16 S 0.81718903069422 0.62530224827431 0.41720145754130 32.065 > 15 17 S 0.66174124588606 0.00560815896811 0.97342577557330 32.065 > 17 18 S 0.66174124588606 0.50560815896811 0.97342577557330 32.065 > 17 19 S 0.33825875411394 0.49439184103189 0.47342577557330 32.065 > 19 20 S 0.33825875411394 0.99439184103189 0.47342577557330 32.065 > 19 21 S 0.16174124588606 0.49439184103189 0.97342577557330 32.065 > 21 22 S 0.16174124588606 0.99439184103189 0.97342577557330 32.065 > 21 23 S 0.83825875411394 0.00560815896811 0.47342577557330 32.065 > 23 24 S 0.83825875411394 0.50560815896811 0.47342577557330 32.065 > 23 25 S 0.52113216275085 0.23269810353721 0.12919585726382 32.065 > 25 26 S 0.52113216275085 0.73269810353721 0.12919585726382 32.065 > 25 27 S 0.47886783724915 0.26730189646279 0.62919585726382 32.065 > 27 28 S 0.47886783724915 0.76730189646279 0.62919585726382 32.065 > 27 29 S 0.02113216275085 0.26730189646279 0.12919585726382 32.065 > 29 30 S 0.02113216275085 0.76730189646279 0.12919585726382 32.065 > 29 31 S 0.97886783724915 0.23269810353721 0.62919585726382 32.065 > 31 32 S 0.97886783724915 0.73269810353721 0.62919585726382 32.065 > 31 33 S 0.56611825577946 0.20133852455765 0.31705657956764 32.065 > 33 34 S 0.56611825577946 0.70133852455765 0.31705657956764 32.065 > 33 35 S 0.60113941659488 0.28898765468727 0.04095970096022 32.065 > 35 36 S 0.60113941659488 0.78898765468727 0.04095970096022 32.065 > 35 37 S 0.10113941659488 0.21101234531273 0.04095970096022 32.065 > 37 38 S 0.10113941659488 0.71101234531273 0.04095970096022 32.065 > 37 39 S 0.89886058340512 0.28898765468727 0.54095970096022 32.065 > 39 40 S 0.89886058340512 0.78898765468727 0.54095970096022 32.065 > 39 41 S 0.45575814448659 0.12365516566459 0.26526376404472 32.065 > 41 42 S 0.45575814448659 0.62365516566459 0.26526376404472 32.065 > 41 43 S 0.54424185551341 0.37634483433541 0.76526376404472 32.065 > 43 44 S 0.54424185551341 0.87634483433541 0.76526376404472 32.065 > 43 45 S 0.95575814448659 0.37634483433541 0.26526376404472 32.065 > 45 46 S 0.95575814448659 0.87634483433541 0.26526376404472 32.065 > 45 47 S 0.04424185551342 0.12365516566459 0.76526376404472 32.065 > 47 48 S 0.04424185551342 0.62365516566459 0.76526376404472 32.065 > 47 49 S 0.98002662843677 0.01166196546950 0.62033740349486 32.065 > 49 50 S 0.98002662843677 0.51166196546950 0.62033740349486 32.065 > 49 51 S 0.01997337156323 0.48833803453050 0.12033740349486 32.065 > 51 52 S 0.01997337156323 0.98833803453050 0.12033740349486 32.065 > 51 53 S 0.48002662843677 0.48833803453050 0.62033740349486 32.065 > 53 54 S 0.48002662843677 0.98833803453050 0.62033740349486 32.065 > 53 55 S 0.51997337156323 0.01166196546950 0.12033740349486 32.065 > 55 56 S 0.51997337156323 0.51166196546950 0.12033740349486 32.065 > 55 57 S 0.75723696921202 0.11330905477980 0.60506780629563 32.065 > 57 58 S 0.75723696921202 0.61330905477980 0.60506780629563 32.065 > 57 59 S 0.24276303078798 0.38669094522020 0.10506780629563 32.065 > 59 60 S 0.24276303078798 0.88669094522020 0.10506780629563 32.065 > 59 61 S 0.25723696921202 0.38669094522020 0.60506780629563 32.065 > 61 62 S 0.25723696921202 0.88669094522020 0.60506780629563 32.065 > 61 63 S 0.74276303078798 0.11330905477980 0.10506780629563 32.065 > 63 64 S 0.74276303078798 0.61330905477980 0.10506780629563 32.065 > 63 65 S 0.73388753234062 0.20314413365589 0.69205099256577 32.065 > 65 66 S 0.73388753234062 0.70314413365589 0.69205099256577 32.065 > 65 67 S 0.26611246765938 0.29685586634411 0.19205099256577 32.065 > 67 68 S 0.26611246765938 0.79685586634411 0.19205099256577 32.065 > 67 69 S 0.23388753234062 0.29685586634411 0.69205099256577 32.065 > 69 70 S 0.23388753234062 0.79685586634411 0.69205099256577 32.065 > 69 71 S 0.76611246765938 0.20314413365589 0.19205099256577 32.065 > 71 72 S 0.76611246765938 0.70314413365589 0.19205099256577 32.065 > 71 73 S 0.80915005951866 0.48646498602099 0.77629027492160 32.065 > 73 74 S 0.80915005951866 0.98646498602099 0.77629027492160 32.065 > 73 75 S 0.19084994048134 0.01353501397901 0.27629027492160 32.065 > 75 76 S 0.19084994048134 0.51353501397901 0.27629027492160 32.065 > 75 77 S 0.30915005951866 0.01353501397901 0.77629027492160 32.065 > 77 78 S 0.30915005951866 0.51353501397901 0.77629027492160 32.065 > 77 79 S 0.69084994048134 0.48646498602099 0.27629027492160 32.065 > 79 80 S 0.69084994048134 0.98646498602099 0.27629027492160 32.065 > 79 81 S 0.93388174422054 0.20133852455765 0.81705657956764 32.065 > 81 82 S 0.93388174422054 0.70133852455765 0.81705657956764 32.065 > 81 83 S 0.06611825577946 0.29866147544235 0.31705657956764 32.065 > 83 84 S 0.06611825577946 0.79866147544235 0.31705657956764 32.065 > 83 85 S 0.43388174422054 0.29866147544235 0.81705657956764 32.065 > 85 86 S 0.43388174422054 0.79866147544235 0.81705657956764 32.065 > 85 87 S 0.39886058340512 0.21101234531273 0.54095970096022 32.065 > 87 88 S 0.39886058340512 0.71101234531273 0.54095970096022 32.065 > 87 89 K 0.77600457639931 0.32660475226309 0.37265913943804 39.098 > 89 90 K 0.77600457639931 0.82660475226309 0.37265913943804 39.098 > 89 91 K 0.22399542360069 0.17339524773691 0.87265913943804 39.098 > 91 92 K 0.22399542360069 0.67339524773691 0.87265913943804 39.098 > 91 93 K 0.27600457639931 0.17339524773691 0.37265913943804 39.098 > 93 94 K 0.27600457639931 0.67339524773691 0.37265913943804 39.098 > 93 95 K 0.72399542360069 0.32660475226309 0.87265913943804 39.098 > 95 96 K 0.72399542360069 0.82660475226309 0.87265913943804 39.098 > 95 97 K 0.58438774922723 0.09166492255584 0.47139707442275 39.098 > 97 98 K 0.58438774922723 0.59166492255584 0.47139707442275 39.098 > 97 99 K 0.41561225077277 0.40833507744416 0.97139707442275 39.098 > 99 100 K 0.41561225077277 0.90833507744416 0.97139707442275 39.098 > 99 101 K 0.08438774922723 0.40833507744416 0.47139707442275 39.098 > 101 102 K 0.08438774922723 0.90833507744416 0.47139707442275 39.098 > 101 103 K 0.91561225077277 0.09166492255584 0.97139707442275 39.098 > 103 104 K 0.91561225077277 0.59166492255584 0.97139707442275 39.098 > 103 105 K 0.46362750547851 0.39554329347477 0.27106260573425 39.098 > 105 106 K 0.46362750547851 0.89554329347477 0.27106260573425 39.098 > 105 107 K 0.53637249452149 0.10445670652523 0.77106260573425 39.098 > 107 108 K 0.53637249452149 0.60445670652523 0.77106260573425 39.098 > 107 109 K 0.96362750547851 0.10445670652523 0.27106260573425 39.098 > 109 110 K 0.96362750547851 0.60445670652523 0.27106260573425 39.098 > 109 111 K 0.03637249452149 0.39554329347477 0.77106260573425 39.098 > 111 112 K 0.03637249452149 0.89554329347477 0.77106260573425 39.098 > 111 113 K 0.28843811883215 0.10072636044769 0.11916072447335 39.098 > 113 114 K 0.28843811883215 0.60072636044769 0.11916072447335 39.098 > 113 115 K 0.71156188116785 0.39927363955231 0.61916072447335 39.098 > 115 116 K 0.71156188116785 0.89927363955231 0.61916072447335 39.098 > 115 117 K 0.78843811883215 0.39927363955231 0.11916072447335 39.098 > 117 118 K 0.78843811883215 0.89927363955231 0.11916072447335 39.098 > 117 119 K 0.21156188116785 0.10072636044769 0.61916072447335 39.098 > 119 120 K 0.21156188116785 0.60072636044769 0.61916072447335 39.098 > 119 121 Nb 0.56160382293511 0.12888028593351 0.02545782517154 92.906 > 121 122 Nb 0.56160382293511 0.62888028593351 0.02545782517154 92.906 > 121 123 Nb 0.43839617706489 0.37111971406649 0.52545782517154 92.906 > 123 124 Nb 0.43839617706489 0.87111971406649 0.52545782517154 92.906 > 123 125 Nb 0.06160382293511 0.37111971406649 0.02545782517154 92.906 > 125 126 Nb 0.06160382293511 0.87111971406649 0.02545782517154 92.906 > 125 127 Nb 0.93839617706489 0.12888028593351 0.52545782517154 92.906 > 127 128 Nb 0.93839617706489 0.62888028593351 0.52545782517154 92.906 > 127 129 Nb 0.62270171792875 0.10083728136993 0.21160769352808 92.906 > 129 130 Nb 0.62270171792875 0.60083728136993 0.21160769352808 92.906 > 129 131 Nb 0.37729828207125 0.39916271863007 0.71160769352808 92.906 > 131 132 Nb 0.37729828207125 0.89916271863007 0.71160769352808 92.906 > 131 133 Nb 0.12270171792875 0.39916271863007 0.21160769352808 92.906 > 133 134 Nb 0.12270171792875 0.89916271863007 0.21160769352808 92.906 > 133 135 Nb 0.87729828207125 0.10083728136993 0.71160769352808 92.906 > 135 136 Nb 0.87729828207125 0.60083728136993 0.71160769352808 92.906 > 135 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6539721 0.0000000 0.0000000 0.0000000 4.6896092 0.0000000 0.0000000 0.0000000 5.4555333 -------------------------- Born effective charges -------------------------- 1 S -2.7496559 -0.0229297 -1.0576602 -0.0884723 -0.8011102 -0.0804943 -1.5893554 0.0133623 -1.9839930 2 S -2.7496559 -0.0229297 1.0576602 -0.0884723 -0.8011102 0.0804943 1.5893554 -0.0133623 -1.9839930 3 S -2.7496559 0.0229297 -1.0576602 0.0884723 -0.8011102 0.0804943 -1.5893554 -0.0133623 -1.9839930 4 S -2.7496559 0.0229297 1.0576602 0.0884723 -0.8011102 -0.0804943 1.5893554 0.0133623 -1.9839930 5 S -0.7622629 -0.3178513 0.6044470 -0.0509852 -0.4481923 0.0686122 0.4909884 0.7827236 -1.5173184 6 S -0.7622629 -0.3178513 -0.6044470 -0.0509852 -0.4481923 -0.0686122 -0.4909884 -0.7827236 -1.5173184 7 S -0.7622629 0.3178513 0.6044470 0.0509852 -0.4481923 -0.0686122 0.4909884 -0.7827236 -1.5173184 8 S -0.7622629 0.3178513 -0.6044470 0.0509852 -0.4481923 0.0686122 -0.4909884 0.7827236 -1.5173184 9 S -0.7770891 0.6786047 0.0296748 0.3961167 -0.8583548 -0.5100413 -0.2264299 -0.9645582 -0.4075095 10 S -0.7770891 0.6786047 -0.0296748 0.3961167 -0.8583548 0.5100413 0.2264299 0.9645582 -0.4075095 11 S -0.7770891 -0.6786047 0.0296748 -0.3961167 -0.8583548 0.5100413 -0.2264299 0.9645582 -0.4075095 12 S -0.7770891 -0.6786047 -0.0296748 -0.3961167 -0.8583548 -0.5100413 0.2264299 -0.9645582 -0.4075095 13 S -0.3576295 0.4040013 -0.0712056 0.6954647 -0.5237369 -0.9368039 -0.3402726 -0.8327441 -0.2941597 14 S -0.3576295 0.4040013 0.0712056 0.6954647 -0.5237369 0.9368039 0.3402726 0.8327441 -0.2941597 15 S -0.3576295 -0.4040013 -0.0712056 -0.6954647 -0.5237369 0.9368039 -0.3402726 0.8327441 -0.2941597 16 S -0.3576295 -0.4040013 0.0712056 -0.6954647 -0.5237369 -0.9368039 0.3402726 -0.8327441 -0.2941597 17 S -0.2398084 0.2067878 0.3035236 0.0167143 -0.7326863 -0.4838563 -0.2467966 -0.7694462 -1.3950551 18 S -0.4533358 -0.2575674 0.0102054 -0.5448646 -1.6328745 0.7294395 0.1646551 0.1678651 -0.8163963 19 S -0.4533358 0.2575674 0.0102054 0.5448646 -1.6328745 -0.7294395 0.1646551 -0.1678651 -0.8163963 20 S -0.4533358 0.2575674 -0.0102054 0.5448646 -1.6328745 0.7294395 -0.1646551 0.1678651 -0.8163963 21 S -1.5994008 0.1086717 0.4295719 0.3218201 -0.5046301 0.1792043 0.6610615 0.5245810 -0.5229047 22 S -1.5994008 0.1086717 -0.4295719 0.3218201 -0.5046301 -0.1792043 -0.6610615 -0.5245810 -0.5229047 23 S -1.5994008 -0.1086717 0.4295719 -0.3218201 -0.5046301 -0.1792043 0.6610615 -0.5245810 -0.5229047 24 S -1.5994008 -0.1086717 -0.4295719 -0.3218201 -0.5046301 0.1792043 -0.6610615 0.5245810 -0.5229047 25 S -0.9259737 0.5309699 0.2122789 0.4579297 -1.3828712 0.1466095 0.3295597 0.2758769 -1.7790817 26 S -0.9259737 0.5309699 -0.2122789 0.4579297 -1.3828712 -0.1466095 -0.3295597 -0.2758769 -1.7790817 27 S -0.9259737 -0.5309699 0.2122789 -0.4579297 -1.3828712 -0.1466095 0.3295597 -0.2758769 -1.7790817 28 S -0.9259737 -0.5309699 -0.2122789 -0.4579297 -1.3828712 0.1466095 -0.3295597 0.2758769 -1.7790817 29 S -0.9716137 -0.3513954 -0.7269480 -0.1968682 -0.0244279 0.4662345 -0.5515708 0.6547700 -0.3665494 30 S -0.9716137 -0.3513954 0.7269480 -0.1968682 -0.0244279 -0.4662345 0.5515708 -0.6547700 -0.3665494 31 S -0.9716137 0.3513954 -0.7269480 0.1968682 -0.0244279 -0.4662345 -0.5515708 -0.6547700 -0.3665494 32 S -0.9716137 0.3513954 0.7269480 0.1968682 -0.0244279 0.4662345 0.5515708 0.6547700 -0.3665494 33 S -0.9437498 0.6809938 0.5015732 0.5213326 -0.8312729 -0.2322956 0.0220083 -0.1957322 -0.8106142 34 S -0.9437498 0.6809938 -0.5015732 0.5213326 -0.8312729 0.2322956 -0.0220083 0.1957322 -0.8106142 35 S -0.9437498 -0.6809938 0.5015732 -0.5213326 -0.8312729 0.2322956 0.0220083 0.1957322 -0.8106142 36 S -0.9437498 -0.6809938 -0.5015732 -0.5213326 -0.8312729 -0.2322956 -0.0220083 -0.1957322 -0.8106142 37 S -1.3207105 -0.8755852 0.4343143 -0.8411738 -2.2650439 0.8873646 0.6959151 1.3779895 -1.8645696 38 S -1.3207105 -0.8755852 -0.4343143 -0.8411738 -2.2650439 -0.8873646 -0.6959151 -1.3779895 -1.8645696 39 S -1.3207105 0.8755852 0.4343143 0.8411738 -2.2650439 -0.8873646 0.6959151 -1.3779895 -1.8645696 40 S -1.3207105 0.8755852 -0.4343143 0.8411738 -2.2650439 0.8873646 -0.6959151 1.3779895 -1.8645696 41 S -0.2398084 -0.2067878 -0.3035236 -0.0167143 -0.7326863 -0.4838563 0.2467966 -0.7694462 -1.3950551 42 S -0.2398084 -0.2067878 0.3035236 -0.0167143 -0.7326863 0.4838563 -0.2467966 0.7694462 -1.3950551 43 S -0.2398084 0.2067878 -0.3035236 0.0167143 -0.7326863 0.4838563 0.2467966 0.7694462 -1.3950551 44 S -0.4533358 -0.2575674 -0.0102054 -0.5448646 -1.6328745 -0.7294395 -0.1646551 -0.1678651 -0.8163963 45 K 1.5568546 -0.0784934 0.0197349 -0.0158533 1.6117364 -0.1214014 0.0017766 -0.1374523 1.7743447 46 K 1.5568546 -0.0784934 -0.0197349 -0.0158533 1.6117364 0.1214014 -0.0017766 0.1374523 1.7743447 47 K 1.5568546 0.0784934 0.0197349 0.0158533 1.6117364 0.1214014 0.0017766 0.1374523 1.7743447 48 K 1.5568546 0.0784934 -0.0197349 0.0158533 1.6117364 -0.1214014 -0.0017766 -0.1374523 1.7743447 49 K 1.3506400 0.1681388 -0.0854690 0.0865533 1.2358534 -0.0725997 0.0013177 -0.1595645 1.3910119 50 K 1.3506400 0.1681388 0.0854690 0.0865533 1.2358534 0.0725997 -0.0013177 0.1595645 1.3910119 51 K 1.3506400 -0.1681388 -0.0854690 -0.0865533 1.2358534 0.0725997 0.0013177 0.1595645 1.3910119 52 K 1.3506400 -0.1681388 0.0854690 -0.0865533 1.2358534 -0.0725997 -0.0013177 -0.1595645 1.3910119 53 K 1.1794697 0.1059633 -0.0864153 0.1478129 1.3557331 -0.1382160 -0.1521500 -0.0430335 1.4411150 54 K 1.1794697 0.1059633 0.0864153 0.1478129 1.3557331 0.1382160 0.1521500 0.0430335 1.4411150 55 K 1.1794697 -0.1059633 -0.0864153 -0.1478129 1.3557331 0.1382160 -0.1521500 0.0430335 1.4411150 56 K 1.1794697 -0.1059633 0.0864153 -0.1478129 1.3557331 -0.1382160 0.1521500 -0.0430335 1.4411150 57 K 1.5496717 0.0939074 -0.1429961 0.1150070 1.3707159 -0.0667234 0.0385899 -0.0150895 0.6621239 58 K 1.5496717 0.0939074 0.1429961 0.1150070 1.3707159 0.0667234 -0.0385899 0.0150895 0.6621239 59 K 1.5496717 -0.0939074 -0.1429961 -0.1150070 1.3707159 0.0667234 0.0385899 0.0150895 0.6621239 60 K 1.5496717 -0.0939074 0.1429961 -0.1150070 1.3707159 -0.0667234 -0.0385899 -0.0150895 0.6621239 61 Nb 2.9381951 -0.1648689 0.3034130 -0.1462617 2.0208240 0.3527547 0.9924796 0.2164063 3.3264733 62 Nb 2.9381951 -0.1648689 -0.3034130 -0.1462617 2.0208240 -0.3527547 -0.9924796 -0.2164063 3.3264733 63 Nb 2.9381951 0.1648689 0.3034130 0.1462617 2.0208240 -0.3527547 0.9924796 -0.2164063 3.3264733 64 Nb 2.9381951 0.1648689 -0.3034130 0.1462617 2.0208240 0.3527547 -0.9924796 0.2164063 3.3264733 65 Nb 2.5263989 -0.6616539 -0.0718392 -0.6650928 2.4103383 -0.4436274 0.2289877 -0.9062113 3.1630829 66 Nb 2.5263989 -0.6616539 0.0718392 -0.6650928 2.4103383 0.4436274 -0.2289877 0.9062113 3.1630829 67 Nb 2.5263989 0.6616539 -0.0718392 0.6650928 2.4103383 0.4436274 0.2289877 0.9062113 3.1630829 68 Nb 2.5263989 0.6616539 0.0718392 0.6650928 2.4103383 -0.4436274 -0.2289877 -0.9062113 3.1630829 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 7 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.34, Number of G-points: 289, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.615 ( 0.000 0.000 0.000) 0.000 0.846 ( 0.000 0.000 -0.000) 0.000 0.913 ( 0.000 0.000 0.000) 0.000 0.947 ( 0.000 0.000 -0.000) 0.000 1.002 ( 0.000 0.000 -0.000) 0.000 1.058 ( 0.000 0.000 0.000) 0.000 1.060 ( 0.000 0.000 0.000) 0.000 1.075 ( 0.000 0.000 -0.000) 0.000 1.112 ( 0.000 0.000 -0.000) 0.000 1.113 ( 0.000 0.000 0.000) 0.000 1.218 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 -0.000) 0.000 1.304 ( 0.000 0.000 -0.000) 0.000 1.312 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 -0.000) 0.000 1.372 ( 0.000 0.000 0.000) 0.000 1.424 ( 0.000 0.000 0.000) 0.000 1.507 ( 0.000 0.000 -0.000) 0.000 1.591 ( 0.000 0.000 0.000) 0.000 1.656 ( 0.000 0.000 -0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.679 ( 0.000 0.000 0.000) 0.000 1.750 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.825 ( 0.000 0.000 0.000) 0.000 1.876 ( 0.000 0.000 0.000) 0.000 1.962 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.078 ( 0.000 0.000 -0.000) 0.000 2.096 ( 0.000 0.000 -0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.184 ( 0.000 0.000 -0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.325 ( 0.000 0.000 0.000) 0.000 2.360 ( 0.000 0.000 -0.000) 0.000 2.388 ( 0.000 0.000 -0.000) 0.000 2.448 ( 0.000 0.000 0.000) 0.000 2.484 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.550 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 -0.000) 0.000 2.661 ( 0.000 0.000 -0.000) 0.000 2.677 ( 0.000 0.000 -0.000) 0.000 2.677 ( 0.000 0.000 -0.000) 0.000 2.680 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 -0.000) 0.000 2.721 ( 0.000 0.000 -0.000) 0.000 2.772 ( 0.000 0.000 0.000) 0.000 2.781 ( 0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.856 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 2.914 ( 0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 -0.000) 0.000 2.973 ( 0.000 0.000 0.000) 0.000 3.064 ( 0.000 0.000 0.000) 0.000 3.083 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 -0.000) 0.000 3.121 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.232 ( 0.000 0.000 0.000) 0.000 3.273 ( 0.000 0.000 0.000) 0.000 3.299 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 -0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.382 ( 0.000 0.000 0.000) 0.000 3.386 ( 0.000 0.000 0.000) 0.000 3.403 ( 0.000 0.000 0.000) 0.000 3.447 ( 0.000 0.000 0.000) 0.000 3.457 ( 0.000 0.000 -0.000) 0.000 3.492 ( 0.000 0.000 0.000) 0.000 3.492 ( 0.000 0.000 0.000) 0.000 3.569 ( 0.000 0.000 0.000) 0.000 3.621 ( 0.000 0.000 0.000) 0.000 3.623 ( 0.000 0.000 0.000) 0.000 3.627 ( 0.000 0.000 0.000) 0.000 3.636 ( 0.000 0.000 -0.000) 0.000 3.646 ( 0.000 0.000 0.000) 0.000 3.713 ( 0.000 0.000 0.000) 0.000 3.747 ( 0.000 0.000 -0.000) 0.000 3.772 ( 0.000 0.000 -0.000) 0.000 3.887 ( 0.000 0.000 -0.000) 0.000 3.956 ( 0.000 0.000 0.000) 0.000 3.991 ( 0.000 0.000 0.000) 0.000 4.011 ( 0.000 0.000 0.000) 0.000 4.036 ( 0.000 0.000 0.000) 0.000 4.058 ( 0.000 0.000 0.000) 0.000 4.083 ( 0.000 0.000 0.000) 0.000 4.096 ( 0.000 0.000 -0.000) 0.000 4.113 ( 0.000 0.000 0.000) 0.000 4.157 ( 0.000 0.000 0.000) 0.000 4.161 ( 0.000 0.000 -0.000) 0.000 4.241 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.335 ( 0.000 0.000 -0.000) 0.000 4.349 ( 0.000 0.000 0.000) 0.000 4.385 ( 0.000 0.000 -0.000) 0.000 4.563 ( 0.000 0.000 0.000) 0.000 4.597 ( 0.000 0.000 0.000) 0.000 4.601 ( 0.000 0.000 0.000) 0.000 4.667 ( 0.000 0.000 -0.000) 0.000 4.686 ( 0.000 0.000 0.000) 0.000 4.720 ( 0.000 0.000 0.000) 0.000 4.751 ( 0.000 0.000 0.000) 0.000 4.763 ( 0.000 0.000 0.000) 0.000 4.796 ( 0.000 0.000 -0.000) 0.000 4.811 ( 0.000 0.000 0.000) 0.000 4.838 ( 0.000 0.000 -0.000) 0.000 4.862 ( 0.000 0.000 -0.000) 0.000 4.868 ( 0.000 0.000 0.000) 0.000 4.884 ( 0.000 0.000 -0.000) 0.000 4.934 ( 0.000 0.000 0.000) 0.000 4.947 ( 0.000 0.000 0.000) 0.000 4.973 ( 0.000 0.000 0.000) 0.000 5.022 ( 0.000 0.000 0.000) 0.000 5.050 ( 0.000 0.000 0.000) 0.000 5.059 ( 0.000 0.000 -0.000) 0.000 5.094 ( 0.000 0.000 -0.000) 0.000 5.127 ( 0.000 0.000 0.000) 0.000 5.164 ( 0.000 0.000 -0.000) 0.000 5.176 ( 0.000 0.000 -0.000) 0.000 5.244 ( 0.000 0.000 0.000) 0.000 5.255 ( 0.000 0.000 -0.000) 0.000 5.293 ( 0.000 0.000 0.000) 0.000 5.305 ( 0.000 0.000 0.000) 0.000 6.344 ( 0.000 0.000 0.000) 0.000 6.345 ( 0.000 0.000 0.000) 0.000 6.347 ( 0.000 0.000 0.000) 0.000 6.349 ( 0.000 0.000 -0.000) 0.000 6.709 ( 0.000 0.000 0.000) 0.000 6.713 ( 0.000 0.000 0.000) 0.000 6.720 ( 0.000 0.000 0.000) 0.000 6.728 ( 0.000 0.000 0.000) 0.000 7.047 ( 0.000 0.000 0.000) 0.000 7.070 ( 0.000 0.000 0.000) 0.000 7.078 ( 0.000 0.000 -0.000) 0.000 7.085 ( 0.000 0.000 -0.000) 0.000 7.429 ( 0.000 0.000 0.000) 0.000 7.446 ( 0.000 0.000 -0.000) 0.000 7.453 ( 0.000 0.000 -0.000) 0.000 7.457 ( 0.000 0.000 0.000) 0.000 8.093 ( 0.000 0.000 0.000) 0.000 8.109 ( 0.000 0.000 0.000) 0.000 8.118 ( 0.000 0.000 0.000) 0.000 8.128 ( 0.000 0.000 0.000) 0.000 8.277 ( 0.000 0.000 -0.000) 0.000 8.280 ( 0.000 0.000 0.000) 0.000 8.327 ( 0.000 0.000 0.000) 0.000 8.349 ( 0.000 0.000 -0.000) 0.000 8.508 ( 0.000 0.000 0.000) 0.000 8.515 ( 0.000 0.000 0.000) 0.000 8.518 ( 0.000 0.000 -0.000) 0.000 8.527 ( 0.000 0.000 -0.000) 0.000 8.737 ( 0.000 0.000 0.000) 0.000 8.755 ( 0.000 0.000 0.000) 0.000 8.772 ( 0.000 0.000 0.000) 0.000 8.810 ( 0.000 0.000 -0.000) 0.000 9.346 ( 0.000 0.000 -0.000) 0.000 9.354 ( 0.000 0.000 -0.000) 0.000 9.383 ( 0.000 0.000 -0.000) 0.000 9.482 ( 0.000 0.000 -0.000) 0.000 9.676 ( 0.000 0.000 0.000) 0.000 9.687 ( 0.000 0.000 0.000) 0.000 9.744 ( 0.000 0.000 0.000) 0.000 9.755 ( 0.000 0.000 0.000) 0.000 10.020 ( 0.000 0.000 -0.000) 0.000 10.031 ( 0.000 0.000 0.000) 0.000 10.032 ( 0.000 0.000 -0.000) 0.000 10.131 ( 0.000 0.000 -0.000) 0.000 10.231 ( 0.000 0.000 0.000) 0.000 10.257 ( 0.000 0.000 0.000) 0.000 10.359 ( 0.000 0.000 -0.000) 0.000 10.378 ( 0.000 0.000 0.000) 0.000 13.073 ( 0.000 0.000 -0.000) 0.000 13.131 ( 0.000 0.000 0.000) 0.000 13.330 ( 0.000 0.000 0.000) 0.000 13.395 ( 0.000 0.000 0.000) 0.000 13.545 ( 0.000 0.000 0.000) 0.000 13.550 ( 0.000 0.000 0.000) 0.000 13.712 ( 0.000 0.000 0.000) 0.000 13.764 ( 0.000 0.000 0.000) 0.000 14.616 ( 0.000 0.000 -0.000) 0.000 14.645 ( 0.000 0.000 -0.000) 0.000 14.671 ( 0.000 0.000 0.000) 0.000 14.682 ( 0.000 0.000 0.000) 0.000 14.740 ( 0.000 0.000 0.000) 0.000 14.766 ( 0.000 0.000 -0.000) 0.000 14.774 ( 0.000 0.000 0.000) 0.000 14.778 ( 0.000 0.000 0.000) 0.000 15.059 ( 0.000 0.000 0.000) 0.000 15.075 ( 0.000 0.000 -0.000) 0.000 15.088 ( 0.000 0.000 0.000) 0.000 15.097 ( 0.000 0.000 0.000) 0.000 15.468 ( 0.000 0.000 -0.000) 0.000 15.485 ( 0.000 0.000 -0.000) 0.000 15.493 ( 0.000 0.000 0.000) 0.000 15.520 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( 16.203 0.000 0.000) 16.203 0.383 ( 19.573 0.000 0.000) 19.573 0.586 ( 28.460 0.000 0.000) 28.460 0.642 ( 2.957 0.000 0.000) 2.957 0.810 ( -6.566 0.000 0.000) 6.566 0.873 ( -5.536 0.000 0.000) 5.536 0.896 ( -3.638 0.000 0.000) 3.638 0.967 ( -2.820 0.000 0.000) 2.820 0.994 ( -5.189 0.000 0.000) 5.189 1.047 ( -1.101 0.000 0.000) 1.101 1.053 ( -3.467 0.000 0.000) 3.467 1.081 ( 0.881 0.000 0.000) 0.881 1.180 ( 0.797 0.000 0.000) 0.797 1.196 ( -2.683 0.000 0.000) 2.683 1.202 ( -7.772 0.000 0.000) 7.772 1.291 ( -0.570 0.000 0.000) 0.570 1.291 ( 0.560 0.000 0.000) 0.560 1.369 ( -0.320 0.000 0.000) 0.320 1.420 ( 4.553 0.000 0.000) 4.553 1.477 ( 0.909 0.000 0.000) 0.909 1.488 ( 2.301 0.000 0.000) 2.301 1.626 ( 0.415 0.000 0.000) 0.415 1.643 ( -1.863 0.000 0.000) 1.863 1.689 ( -3.727 0.000 0.000) 3.727 1.705 ( 3.015 0.000 0.000) 3.015 1.735 ( 0.633 0.000 0.000) 0.633 1.807 ( -0.808 0.000 0.000) 0.808 1.821 ( -1.096 0.000 0.000) 1.096 1.889 ( 0.186 0.000 0.000) 0.186 1.909 ( -4.247 0.000 0.000) 4.247 1.929 ( -1.730 0.000 0.000) 1.730 1.994 ( -0.480 0.000 0.000) 0.480 2.047 ( -1.208 0.000 0.000) 1.208 2.083 ( -1.875 0.000 0.000) 1.875 2.098 ( 0.447 0.000 0.000) 0.447 2.131 ( -1.124 0.000 0.000) 1.124 2.134 ( 1.061 0.000 0.000) 1.061 2.167 ( 0.430 0.000 0.000) 0.430 2.197 ( -1.284 0.000 0.000) 1.284 2.277 ( -6.669 0.000 0.000) 6.669 2.357 ( 2.170 0.000 0.000) 2.170 2.374 ( -1.756 0.000 0.000) 1.756 2.448 ( -0.005 0.000 0.000) 0.005 2.480 ( -0.879 0.000 0.000) 0.879 2.546 ( 1.117 0.000 0.000) 1.117 2.591 ( 2.671 0.000 0.000) 2.671 2.621 ( 2.539 0.000 0.000) 2.539 2.644 ( 0.662 0.000 0.000) 0.662 2.646 ( -3.691 0.000 0.000) 3.691 2.685 ( -0.197 0.000 0.000) 0.197 2.700 ( 0.722 0.000 0.000) 0.722 2.736 ( 1.658 0.000 0.000) 1.658 2.766 ( 4.977 0.000 0.000) 4.977 2.794 ( 1.814 0.000 0.000) 1.814 2.800 ( 0.951 0.000 0.000) 0.951 2.807 ( -1.899 0.000 0.000) 1.899 2.858 ( 2.048 0.000 0.000) 2.048 2.894 ( -0.483 0.000 0.000) 0.483 2.921 ( 2.309 0.000 0.000) 2.309 2.945 ( 0.028 0.000 0.000) 0.028 2.953 ( 3.352 0.000 0.000) 3.352 2.981 ( 1.214 0.000 0.000) 1.214 3.036 ( -2.257 0.000 0.000) 2.257 3.078 ( -1.158 0.000 0.000) 1.158 3.121 ( 0.674 0.000 0.000) 0.674 3.186 ( -0.458 0.000 0.000) 0.458 3.215 ( -2.860 0.000 0.000) 2.860 3.235 ( 0.274 0.000 0.000) 0.274 3.261 ( 0.019 0.000 0.000) 0.019 3.299 ( -1.871 0.000 0.000) 1.871 3.328 ( -2.078 0.000 0.000) 2.078 3.336 ( -0.258 0.000 0.000) 0.258 3.377 ( -1.144 0.000 0.000) 1.144 3.421 ( -0.346 0.000 0.000) 0.346 3.440 ( 1.960 0.000 0.000) 1.960 3.468 ( 1.307 0.000 0.000) 1.307 3.490 ( 0.152 0.000 0.000) 0.152 3.492 ( 2.475 0.000 0.000) 2.475 3.534 ( -1.425 0.000 0.000) 1.425 3.543 ( -2.233 0.000 0.000) 2.233 3.625 ( -0.162 0.000 0.000) 0.162 3.633 ( 0.330 0.000 0.000) 0.330 3.654 ( 1.614 0.000 0.000) 1.614 3.661 ( -2.635 0.000 0.000) 2.635 3.704 ( 1.220 0.000 0.000) 1.220 3.744 ( -1.330 0.000 0.000) 1.330 3.767 ( 6.673 0.000 0.000) 6.673 3.802 ( 4.440 0.000 0.000) 4.440 3.902 ( 1.365 0.000 0.000) 1.365 3.938 ( -0.879 0.000 0.000) 0.879 4.011 ( 0.986 0.000 0.000) 0.986 4.019 ( -0.316 0.000 0.000) 0.316 4.036 ( -0.027 0.000 0.000) 0.027 4.048 ( -0.897 0.000 0.000) 0.897 4.099 ( -0.705 0.000 0.000) 0.705 4.129 ( -0.313 0.000 0.000) 0.313 4.144 ( 1.651 0.000 0.000) 1.651 4.148 ( -1.781 0.000 0.000) 1.781 4.206 ( -5.197 0.000 0.000) 5.197 4.240 ( -0.843 0.000 0.000) 0.843 4.303 ( 0.039 0.000 0.000) 0.039 4.320 ( -1.263 0.000 0.000) 1.263 4.359 ( 0.910 0.000 0.000) 0.910 4.389 ( -0.202 0.000 0.000) 0.202 4.564 ( 0.590 0.000 0.000) 0.590 4.598 ( -0.216 0.000 0.000) 0.216 4.604 ( -0.120 0.000 0.000) 0.120 4.650 ( -2.883 0.000 0.000) 2.883 4.700 ( 1.512 0.000 0.000) 1.512 4.736 ( 1.140 0.000 0.000) 1.140 4.756 ( -0.308 0.000 0.000) 0.308 4.760 ( 0.002 0.000 0.000) 0.002 4.806 ( 0.834 0.000 0.000) 0.834 4.813 ( 0.207 0.000 0.000) 0.207 4.834 ( -0.493 0.000 0.000) 0.493 4.844 ( -1.110 0.000 0.000) 1.110 4.899 ( 1.787 0.000 0.000) 1.787 4.899 ( 1.283 0.000 0.000) 1.283 4.934 ( -0.018 0.000 0.000) 0.018 4.951 ( -1.028 0.000 0.000) 1.028 4.974 ( 0.548 0.000 0.000) 0.548 5.021 ( -0.048 0.000 0.000) 0.048 5.041 ( -1.505 0.000 0.000) 1.505 5.052 ( -1.110 0.000 0.000) 1.110 5.093 ( 0.467 0.000 0.000) 0.467 5.120 ( -0.548 0.000 0.000) 0.548 5.178 ( 1.113 0.000 0.000) 1.113 5.186 ( 0.740 0.000 0.000) 0.740 5.249 ( 0.443 0.000 0.000) 0.443 5.268 ( 1.064 0.000 0.000) 1.064 5.284 ( -0.819 0.000 0.000) 0.819 5.301 ( -0.464 0.000 0.000) 0.464 6.343 ( -0.021 0.000 0.000) 0.021 6.344 ( -0.082 0.000 0.000) 0.082 6.348 ( 0.040 0.000 0.000) 0.040 6.349 ( -0.016 0.000 0.000) 0.016 6.708 ( -0.057 0.000 0.000) 0.057 6.711 ( -0.173 0.000 0.000) 0.173 6.722 ( 0.166 0.000 0.000) 0.166 6.727 ( -0.057 0.000 0.000) 0.057 7.049 ( 0.264 0.000 0.000) 0.264 7.064 ( -0.452 0.000 0.000) 0.452 7.082 ( 0.212 0.000 0.000) 0.212 7.086 ( -0.086 0.000 0.000) 0.086 7.431 ( 0.179 0.000 0.000) 0.179 7.446 ( -0.506 0.000 0.000) 0.506 7.450 ( 0.356 0.000 0.000) 0.356 7.460 ( 0.020 0.000 0.000) 0.020 8.094 ( 0.137 0.000 0.000) 0.137 8.105 ( -0.334 0.000 0.000) 0.334 8.118 ( 0.050 0.000 0.000) 0.050 8.126 ( -0.280 0.000 0.000) 0.280 8.292 ( 0.727 0.000 0.000) 0.727 8.297 ( 1.393 0.000 0.000) 1.393 8.322 ( -0.570 0.000 0.000) 0.570 8.344 ( -0.603 0.000 0.000) 0.603 8.507 ( -0.112 0.000 0.000) 0.112 8.507 ( -0.293 0.000 0.000) 0.293 8.529 ( 0.698 0.000 0.000) 0.698 8.550 ( -0.311 0.000 0.000) 0.311 8.745 ( 0.554 0.000 0.000) 0.554 8.766 ( 1.045 0.000 0.000) 1.045 8.768 ( -0.388 0.000 0.000) 0.388 8.805 ( -0.535 0.000 0.000) 0.535 9.345 ( 0.055 0.000 0.000) 0.055 9.352 ( -0.149 0.000 0.000) 0.149 9.402 ( 1.794 0.000 0.000) 1.794 9.482 ( -1.603 0.000 0.000) 1.603 9.684 ( 0.889 0.000 0.000) 0.889 9.696 ( 0.892 0.000 0.000) 0.892 9.734 ( -1.115 0.000 0.000) 1.115 9.743 ( -1.236 0.000 0.000) 1.236 10.023 ( 0.174 0.000 0.000) 0.174 10.025 ( -0.128 0.000 0.000) 0.128 10.051 ( 1.413 0.000 0.000) 1.413 10.118 ( -1.456 0.000 0.000) 1.456 10.256 ( 2.343 0.000 0.000) 2.343 10.345 ( -1.453 0.000 0.000) 1.453 10.379 ( 0.106 0.000 0.000) 0.106 10.400 ( -0.965 0.000 0.000) 0.965 13.081 ( 0.819 0.000 0.000) 0.819 13.122 ( -0.871 0.000 0.000) 0.871 13.333 ( 0.391 0.000 0.000) 0.391 13.391 ( -2.909 0.000 0.000) 2.909 13.606 ( 4.118 0.000 0.000) 4.118 13.705 ( -0.866 0.000 0.000) 0.866 13.769 ( 0.600 0.000 0.000) 0.600 13.818 ( -1.433 0.000 0.000) 1.433 14.623 ( 0.704 0.000 0.000) 0.704 14.660 ( -0.961 0.000 0.000) 0.961 14.671 ( -0.058 0.000 0.000) 0.058 14.678 ( -0.378 0.000 0.000) 0.378 14.748 ( 0.730 0.000 0.000) 0.730 14.771 ( -0.288 0.000 0.000) 0.288 14.779 ( 1.197 0.000 0.000) 1.197 14.827 ( -0.925 0.000 0.000) 0.925 15.061 ( 0.263 0.000 0.000) 0.263 15.073 ( -0.213 0.000 0.000) 0.213 15.091 ( 0.345 0.000 0.000) 0.345 15.114 ( -0.615 0.000 0.000) 0.615 15.470 ( 0.206 0.000 0.000) 0.206 15.481 ( -0.307 0.000 0.000) 0.307 15.500 ( 0.610 0.000 0.000) 0.610 15.531 ( -0.759 0.000 0.000) 0.759 ======================= Grid point 2 (3/24) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( -12.754 0.000 0.000) 12.754 0.600 ( 12.754 0.000 0.000) 12.754 0.699 ( -4.617 0.000 0.000) 4.617 0.699 ( 4.617 0.000 0.000) 4.617 0.774 ( -3.222 0.000 0.000) 3.222 0.774 ( 3.222 0.000 0.000) 3.222 0.939 ( -1.101 0.000 0.000) 1.101 0.939 ( 1.101 0.000 0.000) 1.101 0.967 ( -4.816 0.000 0.000) 4.816 0.967 ( 4.816 0.000 0.000) 4.816 1.082 ( -3.641 0.000 0.000) 3.641 1.082 ( 3.641 0.000 0.000) 3.641 1.155 ( -12.558 0.000 0.000) 12.558 1.155 ( 12.558 0.000 0.000) 12.558 1.186 ( -1.073 0.000 0.000) 1.073 1.186 ( 1.073 0.000 0.000) 1.073 1.320 ( -2.876 0.000 0.000) 2.876 1.320 ( 2.876 0.000 0.000) 2.876 1.467 ( -0.073 0.000 0.000) 0.073 1.467 ( 0.073 0.000 0.000) 0.073 1.576 ( -4.561 0.000 0.000) 4.561 1.576 ( 4.561 0.000 0.000) 4.561 1.632 ( -1.655 0.000 0.000) 1.655 1.632 ( 1.655 0.000 0.000) 1.655 1.771 ( -2.755 0.000 0.000) 2.755 1.771 ( 2.755 0.000 0.000) 2.755 1.782 ( -3.613 0.000 0.000) 3.613 1.782 ( 3.613 0.000 0.000) 3.613 1.875 ( -0.730 0.000 0.000) 0.730 1.875 ( 0.730 0.000 0.000) 0.730 1.976 ( -6.018 0.000 0.000) 6.018 1.976 ( 6.018 0.000 0.000) 6.018 2.012 ( -2.239 0.000 0.000) 2.239 2.012 ( 2.239 0.000 0.000) 2.239 2.116 ( -1.150 0.000 0.000) 1.150 2.116 ( 1.150 0.000 0.000) 1.150 2.176 ( -2.071 0.000 0.000) 2.071 2.176 ( 2.071 0.000 0.000) 2.071 2.187 ( -0.951 0.000 0.000) 0.951 2.187 ( 0.951 0.000 0.000) 0.951 2.359 ( -0.746 0.000 0.000) 0.746 2.359 ( 0.746 0.000 0.000) 0.746 2.466 ( -1.306 0.000 0.000) 1.306 2.466 ( 1.306 0.000 0.000) 1.306 2.573 ( -2.471 0.000 0.000) 2.471 2.573 ( 2.471 0.000 0.000) 2.471 2.642 ( -0.948 0.000 0.000) 0.948 2.642 ( 0.948 0.000 0.000) 0.948 2.673 ( -0.640 0.000 0.000) 0.640 2.673 ( 0.640 0.000 0.000) 0.640 2.712 ( -3.184 0.000 0.000) 3.184 2.712 ( 3.184 0.000 0.000) 3.184 2.812 ( -1.159 0.000 0.000) 1.159 2.812 ( 1.159 0.000 0.000) 1.159 2.828 ( -0.149 0.000 0.000) 0.149 2.828 ( 0.149 0.000 0.000) 0.149 2.873 ( -0.095 0.000 0.000) 0.095 2.873 ( 0.095 0.000 0.000) 0.095 2.943 ( -0.324 0.000 0.000) 0.324 2.943 ( 0.324 0.000 0.000) 0.324 2.995 ( -0.059 0.000 0.000) 0.059 2.995 ( 0.059 0.000 0.000) 0.059 3.038 ( -2.798 0.000 0.000) 2.798 3.038 ( 2.798 0.000 0.000) 2.798 3.157 ( -2.731 0.000 0.000) 2.731 3.157 ( 2.731 0.000 0.000) 2.731 3.213 ( -2.429 0.000 0.000) 2.429 3.213 ( 2.429 0.000 0.000) 2.429 3.267 ( -0.456 0.000 0.000) 0.456 3.267 ( 0.456 0.000 0.000) 0.456 3.314 ( -0.505 0.000 0.000) 0.505 3.314 ( 0.505 0.000 0.000) 0.505 3.386 ( -1.784 0.000 0.000) 1.784 3.386 ( 1.784 0.000 0.000) 1.784 3.492 ( -0.782 0.000 0.000) 0.782 3.492 ( 0.782 0.000 0.000) 0.782 3.504 ( -1.515 0.000 0.000) 1.515 3.504 ( 1.515 0.000 0.000) 1.515 3.528 ( -2.038 0.000 0.000) 2.038 3.528 ( 2.038 0.000 0.000) 2.038 3.600 ( -1.286 0.000 0.000) 1.286 3.600 ( 1.286 0.000 0.000) 1.286 3.659 ( -0.517 0.000 0.000) 0.517 3.659 ( 0.517 0.000 0.000) 0.517 3.721 ( -0.890 0.000 0.000) 0.890 3.721 ( 0.890 0.000 0.000) 0.890 3.867 ( -1.102 0.000 0.000) 1.102 3.867 ( 1.102 0.000 0.000) 1.102 3.927 ( -0.738 0.000 0.000) 0.738 3.927 ( 0.738 0.000 0.000) 0.738 4.018 ( -0.172 0.000 0.000) 0.172 4.018 ( 0.172 0.000 0.000) 0.172 4.036 ( -0.133 0.000 0.000) 0.133 4.036 ( 0.133 0.000 0.000) 0.133 4.078 ( -2.198 0.000 0.000) 2.198 4.078 ( 2.198 0.000 0.000) 2.198 4.147 ( -1.612 0.000 0.000) 1.612 4.147 ( 1.612 0.000 0.000) 1.612 4.198 ( -3.182 0.000 0.000) 3.182 4.198 ( 3.182 0.000 0.000) 3.182 4.306 ( -0.311 0.000 0.000) 0.311 4.306 ( 0.311 0.000 0.000) 0.311 4.378 ( -0.925 0.000 0.000) 0.925 4.378 ( 0.925 0.000 0.000) 0.925 4.594 ( -1.441 0.000 0.000) 1.441 4.594 ( 1.441 0.000 0.000) 1.441 4.600 ( -0.906 0.000 0.000) 0.906 4.600 ( 0.906 0.000 0.000) 0.906 4.738 ( -1.717 0.000 0.000) 1.717 4.738 ( 1.717 0.000 0.000) 1.717 4.754 ( -0.704 0.000 0.000) 0.704 4.754 ( 0.704 0.000 0.000) 0.704 4.819 ( -0.741 0.000 0.000) 0.741 4.819 ( 0.741 0.000 0.000) 0.741 4.826 ( -0.949 0.000 0.000) 0.949 4.826 ( 0.949 0.000 0.000) 0.949 4.916 ( -0.126 0.000 0.000) 0.126 4.916 ( 0.126 0.000 0.000) 0.126 4.936 ( -0.403 0.000 0.000) 0.403 4.936 ( 0.403 0.000 0.000) 0.403 5.003 ( -2.180 0.000 0.000) 2.180 5.003 ( 2.180 0.000 0.000) 2.180 5.027 ( -0.930 0.000 0.000) 0.930 5.027 ( 0.930 0.000 0.000) 0.930 5.108 ( -0.777 0.000 0.000) 0.777 5.108 ( 0.777 0.000 0.000) 0.777 5.192 ( -0.224 0.000 0.000) 0.224 5.192 ( 0.224 0.000 0.000) 0.224 5.265 ( -1.111 0.000 0.000) 1.111 5.265 ( 1.111 0.000 0.000) 1.111 5.288 ( -0.934 0.000 0.000) 0.934 5.288 ( 0.934 0.000 0.000) 0.934 6.343 ( -0.019 0.000 0.000) 0.019 6.343 ( 0.019 0.000 0.000) 0.019 6.348 ( -0.020 0.000 0.000) 0.020 6.348 ( 0.020 0.000 0.000) 0.020 6.708 ( -0.092 0.000 0.000) 0.092 6.708 ( 0.092 0.000 0.000) 0.092 6.725 ( -0.152 0.000 0.000) 0.152 6.725 ( 0.152 0.000 0.000) 0.152 7.056 ( -0.417 0.000 0.000) 0.417 7.056 ( 0.417 0.000 0.000) 0.417 7.084 ( -0.095 0.000 0.000) 0.095 7.084 ( 0.095 0.000 0.000) 0.095 7.437 ( -0.412 0.000 0.000) 0.412 7.437 ( 0.412 0.000 0.000) 0.412 7.457 ( -0.307 0.000 0.000) 0.307 7.457 ( 0.307 0.000 0.000) 0.307 8.099 ( -0.322 0.000 0.000) 0.322 8.099 ( 0.322 0.000 0.000) 0.322 8.121 ( -0.211 0.000 0.000) 0.211 8.121 ( 0.211 0.000 0.000) 0.211 8.308 ( -0.855 0.000 0.000) 0.855 8.308 ( 0.855 0.000 0.000) 0.855 8.325 ( -1.350 0.000 0.000) 1.350 8.325 ( 1.350 0.000 0.000) 1.350 8.505 ( -0.018 0.000 0.000) 0.018 8.505 ( 0.018 0.000 0.000) 0.018 8.542 ( -0.566 0.000 0.000) 0.566 8.542 ( 0.566 0.000 0.000) 0.566 8.758 ( -0.650 0.000 0.000) 0.650 8.758 ( 0.650 0.000 0.000) 0.650 8.789 ( -1.145 0.000 0.000) 1.145 8.789 ( 1.145 0.000 0.000) 1.145 9.348 ( -0.232 0.000 0.000) 0.232 9.348 ( 0.232 0.000 0.000) 0.232 9.443 ( -2.337 0.000 0.000) 2.337 9.443 ( 2.337 0.000 0.000) 2.337 9.707 ( -1.451 0.000 0.000) 1.451 9.707 ( 1.451 0.000 0.000) 1.451 9.718 ( -1.354 0.000 0.000) 1.354 9.718 ( 1.354 0.000 0.000) 1.354 10.024 ( -0.028 0.000 0.000) 0.028 10.024 ( 0.028 0.000 0.000) 0.028 10.084 ( -1.934 0.000 0.000) 1.934 10.084 ( 1.934 0.000 0.000) 1.934 10.305 ( -2.565 0.000 0.000) 2.565 10.305 ( 2.565 0.000 0.000) 2.565 10.385 ( -0.568 0.000 0.000) 0.568 10.385 ( 0.568 0.000 0.000) 0.568 13.101 ( -1.197 0.000 0.000) 1.197 13.101 ( 1.197 0.000 0.000) 1.197 13.349 ( -1.441 0.000 0.000) 1.441 13.349 ( 1.441 0.000 0.000) 1.441 13.673 ( -2.630 0.000 0.000) 2.630 13.673 ( 2.630 0.000 0.000) 2.630 13.789 ( -1.434 0.000 0.000) 1.434 13.789 ( 1.434 0.000 0.000) 1.434 14.640 ( -1.063 0.000 0.000) 1.063 14.640 ( 1.063 0.000 0.000) 1.063 14.672 ( -0.175 0.000 0.000) 0.175 14.672 ( 0.175 0.000 0.000) 0.175 14.762 ( -0.667 0.000 0.000) 0.667 14.762 ( 0.667 0.000 0.000) 0.667 14.804 ( -1.390 0.000 0.000) 1.390 14.804 ( 1.390 0.000 0.000) 1.390 15.067 ( -0.321 0.000 0.000) 0.321 15.067 ( 0.321 0.000 0.000) 0.321 15.101 ( -0.649 0.000 0.000) 0.649 15.101 ( 0.649 0.000 0.000) 0.649 15.475 ( -0.292 0.000 0.000) 0.292 15.475 ( 0.292 0.000 0.000) 0.292 15.515 ( -0.866 0.000 0.000) 0.866 15.515 ( 0.866 0.000 0.000) 0.866 ======================= Grid point 5 (4/24) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.252 ( 0.000 12.099 0.000) 12.099 0.314 ( 0.000 15.120 0.000) 15.120 0.597 ( 0.000 26.653 0.000) 26.653 0.627 ( 0.000 -1.268 0.000) 1.268 0.837 ( 0.000 1.347 0.000) 1.347 0.858 ( 0.000 -8.378 0.000) 8.378 0.948 ( 0.000 -0.236 0.000) 0.236 0.994 ( 0.000 3.887 0.000) 3.887 1.028 ( 0.000 2.175 0.000) 2.175 1.061 ( 0.000 -0.025 0.000) 0.025 1.073 ( 0.000 0.601 0.000) 0.601 1.134 ( 0.000 -0.776 0.000) 0.776 1.146 ( 0.000 2.534 0.000) 2.534 1.221 ( 0.000 2.114 0.000) 2.114 1.291 ( 0.000 1.060 0.000) 1.060 1.337 ( 0.000 3.753 0.000) 3.753 1.362 ( 0.000 0.375 0.000) 0.375 1.370 ( 0.000 2.679 0.000) 2.679 1.461 ( 0.000 5.318 0.000) 5.318 1.487 ( 0.000 2.732 0.000) 2.732 1.497 ( 0.000 1.248 0.000) 1.248 1.560 ( 0.000 -4.471 0.000) 4.471 1.561 ( 0.000 -6.384 0.000) 6.384 1.603 ( 0.000 -3.041 0.000) 3.041 1.695 ( 0.000 -1.722 0.000) 1.722 1.767 ( 0.000 -4.529 0.000) 4.529 1.802 ( 0.000 -1.416 0.000) 1.416 1.832 ( 0.000 -0.106 0.000) 0.106 1.866 ( 0.000 -7.208 0.000) 7.208 1.907 ( 0.000 -2.554 0.000) 2.554 1.924 ( 0.000 4.384 0.000) 4.384 1.957 ( 0.000 -6.086 0.000) 6.086 1.989 ( 0.000 -1.712 0.000) 1.712 2.077 ( 0.000 -5.135 0.000) 5.135 2.122 ( 0.000 0.354 0.000) 0.354 2.131 ( 0.000 1.453 0.000) 1.453 2.150 ( 0.000 -1.166 0.000) 1.166 2.193 ( 0.000 1.600 0.000) 1.600 2.260 ( 0.000 -7.116 0.000) 7.116 2.293 ( 0.000 6.038 0.000) 6.038 2.331 ( 0.000 -0.389 0.000) 0.389 2.345 ( 0.000 -3.620 0.000) 3.620 2.374 ( 0.000 -1.902 0.000) 1.902 2.489 ( 0.000 -0.853 0.000) 0.853 2.508 ( 0.000 -1.724 0.000) 1.724 2.543 ( 0.000 0.418 0.000) 0.418 2.594 ( 0.000 -4.845 0.000) 4.845 2.603 ( 0.000 -1.866 0.000) 1.866 2.651 ( 0.000 3.016 0.000) 3.016 2.681 ( 0.000 1.548 0.000) 1.548 2.712 ( 0.000 -1.501 0.000) 1.501 2.715 ( 0.000 -1.537 0.000) 1.537 2.747 ( 0.000 0.653 0.000) 0.653 2.748 ( 0.000 0.648 0.000) 0.648 2.828 ( 0.000 -0.003 0.000) 0.003 2.846 ( 0.000 3.188 0.000) 3.188 2.882 ( 0.000 3.529 0.000) 3.529 2.923 ( 0.000 1.810 0.000) 1.810 2.931 ( 0.000 0.068 0.000) 0.068 2.959 ( 0.000 1.962 0.000) 1.962 2.984 ( 0.000 0.476 0.000) 0.476 3.022 ( 0.000 -0.258 0.000) 0.258 3.036 ( 0.000 1.484 0.000) 1.484 3.092 ( 0.000 1.015 0.000) 1.015 3.100 ( 0.000 2.575 0.000) 2.575 3.212 ( 0.000 -0.304 0.000) 0.304 3.212 ( 0.000 0.300 0.000) 0.300 3.252 ( 0.000 6.275 0.000) 6.275 3.267 ( 0.000 -2.223 0.000) 2.223 3.274 ( 0.000 0.076 0.000) 0.076 3.312 ( 0.000 0.340 0.000) 0.340 3.333 ( 0.000 -4.841 0.000) 4.841 3.346 ( 0.000 -3.177 0.000) 3.177 3.375 ( 0.000 -0.658 0.000) 0.658 3.415 ( 0.000 -2.942 0.000) 2.942 3.449 ( 0.000 -1.042 0.000) 1.042 3.450 ( 0.000 -1.910 0.000) 1.910 3.502 ( 0.000 1.752 0.000) 1.752 3.555 ( 0.000 1.759 0.000) 1.759 3.567 ( 0.000 -0.845 0.000) 0.845 3.595 ( 0.000 -1.809 0.000) 1.809 3.615 ( 0.000 -0.612 0.000) 0.612 3.646 ( 0.000 -0.357 0.000) 0.357 3.690 ( 0.000 3.221 0.000) 3.221 3.691 ( 0.000 1.416 0.000) 1.416 3.720 ( 0.000 1.639 0.000) 1.639 3.793 ( 0.000 2.354 0.000) 2.354 3.798 ( 0.000 0.169 0.000) 0.169 3.882 ( 0.000 -0.320 0.000) 0.320 3.967 ( 0.000 0.448 0.000) 0.448 4.006 ( 0.000 -1.629 0.000) 1.629 4.017 ( 0.000 0.666 0.000) 0.666 4.024 ( 0.000 -2.676 0.000) 2.676 4.046 ( 0.000 -0.369 0.000) 0.369 4.099 ( 0.000 0.496 0.000) 0.496 4.101 ( 0.000 -0.896 0.000) 0.896 4.105 ( 0.000 -1.187 0.000) 1.187 4.150 ( 0.000 -1.195 0.000) 1.195 4.235 ( 0.000 -0.636 0.000) 0.636 4.292 ( 0.000 1.491 0.000) 1.491 4.304 ( 0.000 -0.135 0.000) 0.135 4.335 ( 0.000 0.170 0.000) 0.170 4.355 ( 0.000 -2.368 0.000) 2.368 4.423 ( 0.000 -2.247 0.000) 2.247 4.545 ( 0.000 -1.376 0.000) 1.376 4.592 ( 0.000 -0.607 0.000) 0.607 4.592 ( 0.000 -0.546 0.000) 0.546 4.678 ( 0.000 0.930 0.000) 0.930 4.680 ( 0.000 -0.465 0.000) 0.465 4.732 ( 0.000 0.843 0.000) 0.843 4.761 ( 0.000 -0.411 0.000) 0.411 4.771 ( 0.000 1.417 0.000) 1.417 4.802 ( 0.000 0.545 0.000) 0.545 4.809 ( 0.000 -0.270 0.000) 0.270 4.830 ( 0.000 -0.619 0.000) 0.619 4.863 ( 0.000 -0.336 0.000) 0.336 4.869 ( 0.000 -0.004 0.000) 0.004 4.893 ( 0.000 0.490 0.000) 0.490 4.920 ( 0.000 -1.143 0.000) 1.143 4.949 ( 0.000 -0.250 0.000) 0.250 4.969 ( 0.000 -0.648 0.000) 0.648 5.010 ( 0.000 -0.991 0.000) 0.991 5.053 ( 0.000 0.052 0.000) 0.052 5.073 ( 0.000 1.427 0.000) 1.427 5.121 ( 0.000 -0.362 0.000) 0.362 5.127 ( 0.000 2.621 0.000) 2.621 5.179 ( 0.000 1.333 0.000) 1.333 5.188 ( 0.000 1.047 0.000) 1.047 5.243 ( 0.000 0.005 0.000) 0.005 5.256 ( 0.000 0.184 0.000) 0.184 5.289 ( 0.000 -0.394 0.000) 0.394 5.299 ( 0.000 -0.564 0.000) 0.564 6.339 ( 0.000 -0.359 0.000) 0.359 6.340 ( 0.000 -0.357 0.000) 0.357 6.349 ( 0.000 0.071 0.000) 0.071 6.352 ( 0.000 0.141 0.000) 0.141 6.713 ( 0.000 0.578 0.000) 0.578 6.725 ( 0.000 0.344 0.000) 0.344 6.727 ( 0.000 1.216 0.000) 1.216 6.740 ( 0.000 0.986 0.000) 0.986 7.046 ( 0.000 -0.023 0.000) 0.023 7.069 ( 0.000 -0.207 0.000) 0.207 7.076 ( 0.000 -0.121 0.000) 0.121 7.086 ( 0.000 0.019 0.000) 0.019 7.423 ( 0.000 -0.488 0.000) 0.488 7.445 ( 0.000 -0.118 0.000) 0.118 7.451 ( 0.000 -0.181 0.000) 0.181 7.452 ( 0.000 -0.466 0.000) 0.466 8.099 ( 0.000 0.456 0.000) 0.456 8.113 ( 0.000 0.339 0.000) 0.339 8.119 ( 0.000 -0.049 0.000) 0.049 8.128 ( 0.000 -0.053 0.000) 0.053 8.268 ( 0.000 -0.950 0.000) 0.950 8.272 ( 0.000 -0.796 0.000) 0.796 8.323 ( 0.000 -0.984 0.000) 0.984 8.337 ( 0.000 -1.094 0.000) 1.094 8.510 ( 0.000 -0.209 0.000) 0.209 8.511 ( 0.000 0.225 0.000) 0.225 8.530 ( 0.000 0.718 0.000) 0.718 8.541 ( 0.000 1.059 0.000) 1.059 8.743 ( 0.000 0.544 0.000) 0.544 8.756 ( 0.000 0.010 0.000) 0.010 8.782 ( 0.000 -0.169 0.000) 0.169 8.807 ( 0.000 -0.274 0.000) 0.274 9.346 ( 0.000 0.049 0.000) 0.049 9.346 ( 0.000 -0.710 0.000) 0.710 9.378 ( 0.000 -1.134 0.000) 1.134 9.462 ( 0.000 -1.917 0.000) 1.917 9.670 ( 0.000 -0.429 0.000) 0.429 9.696 ( 0.000 -0.269 0.000) 0.269 9.751 ( 0.000 0.612 0.000) 0.612 9.758 ( 0.000 0.324 0.000) 0.324 10.032 ( 0.000 1.115 0.000) 1.115 10.038 ( 0.000 0.427 0.000) 0.427 10.148 ( 0.000 0.382 0.000) 0.382 10.154 ( 0.000 2.288 0.000) 2.288 10.244 ( 0.000 1.314 0.000) 1.314 10.261 ( 0.000 0.395 0.000) 0.395 10.361 ( 0.000 0.225 0.000) 0.225 10.390 ( 0.000 -0.856 0.000) 0.856 13.077 ( 0.000 0.430 0.000) 0.430 13.128 ( 0.000 -0.211 0.000) 0.211 13.394 ( 0.000 -0.048 0.000) 0.048 13.524 ( 0.000 -1.498 0.000) 1.498 13.526 ( 0.000 -1.616 0.000) 1.616 13.559 ( 0.000 0.309 0.000) 0.309 13.701 ( 0.000 -1.055 0.000) 1.055 13.779 ( 0.000 1.238 0.000) 1.238 14.612 ( 0.000 -0.328 0.000) 0.328 14.636 ( 0.000 -0.812 0.000) 0.812 14.666 ( 0.000 -0.460 0.000) 0.460 14.682 ( 0.000 -0.868 0.000) 0.868 14.759 ( 0.000 0.061 0.000) 0.061 14.780 ( 0.000 0.502 0.000) 0.502 14.801 ( 0.000 1.456 0.000) 1.456 14.848 ( 0.000 -0.336 0.000) 0.336 15.061 ( 0.000 0.254 0.000) 0.254 15.073 ( 0.000 -0.137 0.000) 0.137 15.095 ( 0.000 -0.161 0.000) 0.161 15.105 ( 0.000 -0.256 0.000) 0.256 15.461 ( 0.000 -0.679 0.000) 0.679 15.479 ( 0.000 -0.777 0.000) 0.777 15.485 ( 0.000 -0.812 0.000) 0.812 15.506 ( 0.000 -1.336 0.000) 1.336 ======================= Grid point 6 (5/24) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( 10.354 7.172 0.000) 12.595 0.431 ( 14.067 5.474 0.000) 15.094 0.644 ( 2.492 -1.064 0.000) 2.710 0.766 ( -4.584 -1.459 0.000) 4.810 0.812 ( 13.291 12.314 0.000) 18.118 0.857 ( -7.246 -1.012 0.000) 7.317 0.900 ( 2.831 3.648 0.000) 4.618 0.971 ( 1.353 2.580 0.000) 2.913 0.997 ( -5.066 -2.080 0.000) 5.476 1.060 ( -3.779 1.345 0.000) 4.011 1.075 ( 1.353 3.205 0.000) 3.479 1.124 ( -1.842 1.494 0.000) 2.372 1.159 ( -3.067 0.061 0.000) 3.067 1.184 ( 3.253 4.403 0.000) 5.475 1.275 ( -2.926 3.567 0.000) 4.613 1.304 ( -3.092 1.009 0.000) 3.252 1.354 ( -0.949 5.205 0.000) 5.291 1.369 ( -0.408 0.874 0.000) 0.965 1.434 ( 0.292 -1.022 0.000) 1.063 1.498 ( 0.362 0.985 0.000) 1.049 1.538 ( 2.813 3.440 0.000) 4.444 1.552 ( -0.044 -6.578 0.000) 6.578 1.593 ( -0.732 -2.505 0.000) 2.610 1.596 ( 0.102 -4.198 0.000) 4.199 1.685 ( 0.717 -3.371 0.000) 3.446 1.737 ( 0.258 -3.502 0.000) 3.512 1.773 ( -2.560 -1.978 0.000) 3.235 1.820 ( -2.630 -0.677 0.000) 2.716 1.850 ( -2.409 -1.658 0.000) 2.924 1.881 ( -0.810 -2.650 0.000) 2.771 1.929 ( 1.093 -0.728 0.000) 1.313 1.954 ( -0.745 -3.288 0.000) 3.372 1.997 ( -1.390 0.555 0.000) 1.497 2.035 ( -3.714 -3.700 0.000) 5.243 2.087 ( -0.357 -2.921 0.000) 2.942 2.114 ( -0.995 -2.834 0.000) 3.003 2.172 ( 0.851 0.309 0.000) 0.905 2.196 ( -1.281 2.589 0.000) 2.888 2.230 ( -0.462 0.629 0.000) 0.780 2.260 ( -3.195 -1.225 0.000) 3.422 2.310 ( 2.080 -1.087 0.000) 2.347 2.359 ( 0.835 -3.177 0.000) 3.285 2.419 ( -1.730 -0.388 0.000) 1.773 2.463 ( -3.169 0.182 0.000) 3.174 2.515 ( 3.412 -2.367 0.000) 4.152 2.563 ( 3.470 -3.248 0.000) 4.753 2.597 ( 0.739 -0.117 0.000) 0.748 2.640 ( 0.248 1.083 0.000) 1.111 2.669 ( 2.551 -0.086 0.000) 2.553 2.689 ( -0.475 0.736 0.000) 0.876 2.711 ( 0.713 -3.741 0.000) 3.809 2.722 ( 0.287 1.585 0.000) 1.611 2.750 ( 1.834 -1.780 0.000) 2.556 2.795 ( 1.192 1.635 0.000) 2.023 2.834 ( 1.147 1.830 0.000) 2.159 2.855 ( 0.318 1.959 0.000) 1.985 2.892 ( -0.305 2.239 0.000) 2.260 2.902 ( 0.194 0.600 0.000) 0.631 2.940 ( -1.404 2.304 0.000) 2.698 2.957 ( -0.220 0.832 0.000) 0.860 2.993 ( 1.277 1.159 0.000) 1.725 3.020 ( 2.296 4.542 0.000) 5.089 3.039 ( -0.101 -0.717 0.000) 0.724 3.095 ( 0.573 1.727 0.000) 1.819 3.120 ( -0.291 0.259 0.000) 0.389 3.191 ( -0.741 -2.260 0.000) 2.378 3.215 ( -0.711 1.132 0.000) 1.337 3.236 ( 0.066 0.428 0.000) 0.433 3.272 ( -0.145 1.014 0.000) 1.024 3.280 ( 0.720 1.087 0.000) 1.303 3.299 ( -2.266 0.223 0.000) 2.277 3.341 ( -1.100 -2.895 0.000) 3.097 3.365 ( 0.437 -2.089 0.000) 2.134 3.387 ( -0.455 -2.298 0.000) 2.342 3.426 ( 2.374 -2.647 0.000) 3.556 3.445 ( 1.045 -3.186 0.000) 3.353 3.482 ( 3.355 -0.597 0.000) 3.408 3.499 ( -0.208 2.072 0.000) 2.083 3.517 ( -2.499 1.201 0.000) 2.773 3.543 ( -2.157 -0.202 0.000) 2.166 3.589 ( -1.165 -2.402 0.000) 2.670 3.625 ( -1.240 -0.261 0.000) 1.267 3.656 ( 3.063 0.352 0.000) 3.083 3.691 ( 0.257 2.845 0.000) 2.857 3.715 ( 0.329 1.404 0.000) 1.442 3.748 ( 0.969 0.579 0.000) 1.129 3.763 ( 3.286 0.602 0.000) 3.341 3.814 ( 0.008 -0.100 0.000) 0.100 3.904 ( 1.946 0.088 0.000) 1.948 3.954 ( -2.063 0.076 0.000) 2.065 4.001 ( 1.394 -0.388 0.000) 1.447 4.023 ( 0.280 -0.554 0.000) 0.621 4.032 ( -0.074 -0.722 0.000) 0.725 4.049 ( 0.188 0.016 0.000) 0.189 4.081 ( -2.033 -1.200 0.000) 2.361 4.109 ( 0.781 -1.290 0.000) 1.508 4.127 ( 1.966 -1.260 0.000) 2.335 4.146 ( -0.312 -0.947 0.000) 0.997 4.231 ( -1.510 -0.668 0.000) 1.652 4.237 ( -5.096 2.179 0.000) 5.543 4.305 ( -0.208 -0.197 0.000) 0.286 4.322 ( -0.967 0.134 0.000) 0.976 4.365 ( 0.057 -1.067 0.000) 1.068 4.375 ( -1.024 -0.695 0.000) 1.238 4.550 ( 0.902 -1.028 0.000) 1.367 4.587 ( 0.277 -0.885 0.000) 0.927 4.606 ( -0.194 0.336 0.000) 0.388 4.646 ( -2.770 -0.550 0.000) 2.824 4.687 ( 1.042 -0.278 0.000) 1.078 4.744 ( 1.120 0.577 0.000) 1.260 4.753 ( -0.684 -0.409 0.000) 0.797 4.776 ( -0.328 0.871 0.000) 0.930 4.807 ( 0.449 0.099 0.000) 0.459 4.815 ( 0.589 0.453 0.000) 0.743 4.826 ( -0.179 -0.707 0.000) 0.729 4.849 ( -0.636 0.362 0.000) 0.732 4.899 ( 1.079 -0.139 0.000) 1.088 4.911 ( 1.436 0.324 0.000) 1.473 4.923 ( 0.282 -0.888 0.000) 0.932 4.941 ( -0.664 -0.593 0.000) 0.891 4.981 ( 1.280 0.006 0.000) 1.280 5.015 ( 0.556 -0.600 0.000) 0.818 5.042 ( -1.171 0.345 0.000) 1.221 5.064 ( -1.041 1.180 0.000) 1.574 5.110 ( -0.662 2.107 0.000) 2.209 5.118 ( -0.264 -0.114 0.000) 0.287 5.183 ( 0.292 0.611 0.000) 0.678 5.190 ( 0.140 0.754 0.000) 0.766 5.246 ( 0.534 -0.186 0.000) 0.565 5.266 ( 0.688 -0.079 0.000) 0.692 5.283 ( -0.525 -0.210 0.000) 0.565 5.297 ( -0.299 -0.419 0.000) 0.515 6.340 ( 0.101 -0.265 0.000) 0.284 6.342 ( 0.121 -0.210 0.000) 0.242 6.348 ( -0.116 0.009 0.000) 0.117 6.351 ( -0.149 0.084 0.000) 0.171 6.714 ( 0.106 0.698 0.000) 0.706 6.723 ( -0.271 1.052 0.000) 1.086 6.727 ( 0.174 0.594 0.000) 0.619 6.738 ( -0.214 0.918 0.000) 0.942 7.048 ( 0.215 -0.069 0.000) 0.226 7.063 ( -0.462 -0.162 0.000) 0.489 7.080 ( 0.249 -0.097 0.000) 0.267 7.086 ( -0.038 -0.006 0.000) 0.038 7.426 ( 0.255 -0.458 0.000) 0.524 7.442 ( -0.534 -0.335 0.000) 0.630 7.448 ( 0.278 -0.158 0.000) 0.320 7.456 ( 0.045 -0.303 0.000) 0.307 8.099 ( 0.078 0.402 0.000) 0.409 8.109 ( -0.326 0.390 0.000) 0.508 8.119 ( 0.122 0.005 0.000) 0.122 8.127 ( -0.181 0.054 0.000) 0.189 8.280 ( 0.843 -1.121 0.000) 1.403 8.287 ( 1.430 -0.939 0.000) 1.710 8.313 ( -0.767 -0.912 0.000) 1.192 8.335 ( -0.543 -0.977 0.000) 1.118 8.508 ( -0.065 0.194 0.000) 0.204 8.516 ( -0.104 0.549 0.000) 0.559 8.528 ( 0.484 0.115 0.000) 0.498 8.547 ( 0.035 0.236 0.000) 0.238 8.748 ( 0.445 0.322 0.000) 0.549 8.763 ( 0.348 -0.221 0.000) 0.412 8.775 ( -0.043 0.305 0.000) 0.308 8.804 ( -0.484 -0.247 0.000) 0.543 9.343 ( -0.133 -0.235 0.000) 0.270 9.346 ( -0.100 -0.661 0.000) 0.669 9.393 ( 1.504 -0.978 0.000) 1.794 9.457 ( -0.956 -2.130 0.000) 2.335 9.682 ( 1.138 -0.197 0.000) 1.155 9.700 ( 0.717 0.174 0.000) 0.738 9.739 ( -1.231 0.501 0.000) 1.330 9.746 ( -1.101 0.409 0.000) 1.174 10.033 ( 0.151 0.860 0.000) 0.873 10.041 ( 0.188 1.349 0.000) 1.363 10.098 ( -1.058 3.113 0.000) 3.288 10.141 ( -1.343 2.227 0.000) 2.600 10.265 ( 2.036 0.911 0.000) 2.230 10.327 ( 2.127 -2.820 0.000) 3.533 10.350 ( -0.816 0.033 0.000) 0.817 10.385 ( -0.718 -1.083 0.000) 1.299 13.085 ( 0.767 0.387 0.000) 0.859 13.122 ( -0.710 -0.046 0.000) 0.712 13.366 ( -0.984 1.592 0.000) 1.871 13.417 ( -3.681 2.429 0.000) 4.411 13.586 ( 3.211 -1.953 0.000) 3.758 13.648 ( 1.133 -6.104 0.000) 6.208 13.723 ( 2.549 -1.762 0.000) 3.098 13.792 ( 0.260 -0.139 0.000) 0.295 14.618 ( 0.646 -0.380 0.000) 0.749 14.646 ( 0.724 -1.243 0.000) 1.438 14.655 ( -0.965 -0.468 0.000) 1.072 14.674 ( -0.742 -0.759 0.000) 1.062 14.759 ( 0.211 0.444 0.000) 0.491 14.777 ( -0.395 0.546 0.000) 0.673 14.801 ( 0.581 1.560 0.000) 1.665 14.839 ( -0.838 0.478 0.000) 0.965 15.063 ( 0.188 0.190 0.000) 0.267 15.072 ( -0.182 -0.091 0.000) 0.204 15.093 ( 0.146 0.046 0.000) 0.153 15.107 ( -0.194 -0.451 0.000) 0.491 15.463 ( 0.199 -0.688 0.000) 0.716 15.474 ( -0.320 -0.704 0.000) 0.773 15.491 ( 0.459 -0.918 0.000) 1.026 15.509 ( -0.122 -1.690 0.000) 1.694 ======================= Grid point 7 (6/24) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( -4.512 1.024 0.000) 4.627 0.604 ( 4.512 1.024 0.000) 4.627 0.681 ( -1.744 -1.137 0.000) 2.082 0.681 ( 1.744 -1.137 0.000) 2.082 0.799 ( -8.095 1.313 0.000) 8.201 0.799 ( 8.095 1.313 0.000) 8.201 0.924 ( -0.806 0.444 0.000) 0.920 0.924 ( 0.806 0.444 0.000) 0.920 1.050 ( -0.547 1.125 0.000) 1.251 1.050 ( 0.547 1.125 0.000) 1.251 1.103 ( -0.746 3.934 0.000) 4.004 1.103 ( 0.746 3.934 0.000) 4.004 1.184 ( -4.462 4.039 0.000) 6.018 1.184 ( 4.462 4.039 0.000) 6.018 1.254 ( -7.078 7.329 0.000) 10.189 1.254 ( 7.078 7.329 0.000) 10.189 1.330 ( -1.755 1.130 0.000) 2.087 1.330 ( 1.755 1.130 0.000) 2.087 1.473 ( -1.294 -0.354 0.000) 1.342 1.473 ( 1.294 -0.354 0.000) 1.342 1.549 ( -0.019 -3.644 0.000) 3.644 1.549 ( 0.019 -3.644 0.000) 3.644 1.592 ( -1.071 -1.944 0.000) 2.220 1.592 ( 1.071 -1.944 0.000) 2.220 1.727 ( -0.514 -2.993 0.000) 3.037 1.727 ( 0.514 -2.993 0.000) 3.037 1.762 ( -2.021 -2.726 0.000) 3.394 1.762 ( 2.021 -2.726 0.000) 3.394 1.862 ( -0.584 -1.476 0.000) 1.587 1.862 ( 0.584 -1.476 0.000) 1.587 1.931 ( -0.086 -1.924 0.000) 1.926 1.931 ( 0.086 -1.924 0.000) 1.926 1.976 ( -0.259 -1.190 0.000) 1.218 1.976 ( 0.259 -1.190 0.000) 1.218 2.101 ( -0.078 -4.333 0.000) 4.334 2.101 ( 0.078 -4.333 0.000) 4.334 2.185 ( -0.004 1.383 0.000) 1.383 2.185 ( 0.004 1.383 0.000) 1.383 2.237 ( -0.322 2.468 0.000) 2.489 2.237 ( 0.322 2.468 0.000) 2.489 2.337 ( -2.834 -0.522 0.000) 2.882 2.337 ( 2.834 -0.522 0.000) 2.882 2.412 ( -0.515 -5.061 0.000) 5.087 2.412 ( 0.515 -5.061 0.000) 5.087 2.572 ( -0.989 1.199 0.000) 1.555 2.572 ( 0.989 1.199 0.000) 1.555 2.634 ( -0.434 -1.618 0.000) 1.676 2.634 ( 0.434 -1.618 0.000) 1.676 2.695 ( -0.980 0.257 0.000) 1.013 2.695 ( 0.980 0.257 0.000) 1.013 2.725 ( -0.052 0.627 0.000) 0.629 2.725 ( 0.052 0.627 0.000) 0.629 2.770 ( -0.532 -0.266 0.000) 0.595 2.770 ( 0.532 -0.266 0.000) 0.595 2.869 ( -0.453 0.729 0.000) 0.858 2.869 ( 0.453 0.729 0.000) 0.858 2.897 ( -2.524 2.140 0.000) 3.309 2.897 ( 2.524 2.140 0.000) 3.309 2.926 ( -2.162 -0.436 0.000) 2.206 2.926 ( 2.162 -0.436 0.000) 2.206 3.029 ( -0.003 2.075 0.000) 2.075 3.029 ( 0.003 2.075 0.000) 2.075 3.072 ( -2.632 2.589 0.000) 3.692 3.072 ( 2.632 2.589 0.000) 3.692 3.156 ( -3.372 -0.633 0.000) 3.431 3.156 ( 3.372 -0.633 0.000) 3.431 3.230 ( -2.378 1.415 0.000) 2.767 3.230 ( 2.378 1.415 0.000) 2.767 3.256 ( -0.267 -0.087 0.000) 0.281 3.256 ( 0.267 -0.087 0.000) 0.281 3.305 ( -0.244 -0.947 0.000) 0.978 3.305 ( 0.244 -0.947 0.000) 0.978 3.370 ( -0.149 -1.365 0.000) 1.373 3.370 ( 0.149 -1.365 0.000) 1.373 3.467 ( -0.712 -2.766 0.000) 2.856 3.467 ( 0.712 -2.766 0.000) 2.856 3.483 ( -0.863 -1.034 0.000) 1.347 3.483 ( 0.863 -1.034 0.000) 1.347 3.530 ( -0.065 1.296 0.000) 1.298 3.530 ( 0.065 1.296 0.000) 1.298 3.590 ( -1.983 -0.822 0.000) 2.147 3.590 ( 1.983 -0.822 0.000) 2.147 3.692 ( -0.057 2.471 0.000) 2.471 3.692 ( 0.057 2.471 0.000) 2.471 3.729 ( -0.795 0.919 0.000) 1.215 3.729 ( 0.795 0.919 0.000) 1.215 3.824 ( -0.021 -2.827 0.000) 2.827 3.824 ( 0.021 -2.827 0.000) 2.827 3.930 ( -0.039 -0.570 0.000) 0.571 3.930 ( 0.039 -0.570 0.000) 0.571 4.021 ( -0.126 -0.198 0.000) 0.235 4.021 ( 0.126 -0.198 0.000) 0.235 4.037 ( -0.906 -0.535 0.000) 1.052 4.037 ( 0.906 -0.535 0.000) 1.052 4.099 ( -3.745 1.797 0.000) 4.153 4.099 ( 3.745 1.797 0.000) 4.153 4.129 ( -0.472 -1.234 0.000) 1.322 4.129 ( 0.472 -1.234 0.000) 1.322 4.194 ( -2.060 -0.449 0.000) 2.108 4.194 ( 2.060 -0.449 0.000) 2.108 4.308 ( -0.396 0.039 0.000) 0.398 4.308 ( 0.396 0.039 0.000) 0.398 4.369 ( -0.077 -0.871 0.000) 0.875 4.369 ( 0.077 -0.871 0.000) 0.875 4.585 ( -2.020 -0.709 0.000) 2.140 4.585 ( 2.020 -0.709 0.000) 2.140 4.598 ( -0.211 0.038 0.000) 0.214 4.598 ( 0.211 0.038 0.000) 0.214 4.723 ( -1.061 -1.105 0.000) 1.532 4.723 ( 1.061 -1.105 0.000) 1.532 4.764 ( -0.162 0.841 0.000) 0.857 4.764 ( 0.162 0.841 0.000) 0.857 4.816 ( -0.041 -0.316 0.000) 0.319 4.816 ( 0.041 -0.316 0.000) 0.319 4.835 ( -0.378 0.703 0.000) 0.799 4.835 ( 0.378 0.703 0.000) 0.799 4.918 ( -0.578 -0.069 0.000) 0.582 4.918 ( 0.578 -0.069 0.000) 0.582 4.929 ( -0.083 -0.609 0.000) 0.614 4.929 ( 0.083 -0.609 0.000) 0.614 5.012 ( -1.718 0.582 0.000) 1.814 5.012 ( 1.718 0.582 0.000) 1.814 5.035 ( -1.623 0.797 0.000) 1.808 5.035 ( 1.623 0.797 0.000) 1.808 5.111 ( -0.107 0.567 0.000) 0.577 5.111 ( 0.107 0.567 0.000) 0.577 5.189 ( -0.119 0.044 0.000) 0.127 5.189 ( 0.119 0.044 0.000) 0.127 5.261 ( -0.819 -0.335 0.000) 0.885 5.261 ( 0.819 -0.335 0.000) 0.885 5.287 ( -0.551 -0.076 0.000) 0.556 5.287 ( 0.551 -0.076 0.000) 0.556 6.342 ( -0.089 -0.070 0.000) 0.113 6.342 ( 0.089 -0.070 0.000) 0.113 6.348 ( -0.114 -0.085 0.000) 0.142 6.348 ( 0.114 -0.085 0.000) 0.142 6.717 ( -0.250 0.934 0.000) 0.967 6.717 ( 0.250 0.934 0.000) 0.967 6.733 ( -0.301 0.703 0.000) 0.764 6.733 ( 0.301 0.703 0.000) 0.764 7.054 ( -0.393 -0.136 0.000) 0.416 7.054 ( 0.393 -0.136 0.000) 0.416 7.084 ( -0.158 -0.023 0.000) 0.160 7.084 ( 0.158 -0.023 0.000) 0.160 7.433 ( -0.347 -0.378 0.000) 0.514 7.433 ( 0.347 -0.378 0.000) 0.514 7.454 ( -0.199 -0.253 0.000) 0.322 7.454 ( 0.199 -0.253 0.000) 0.322 8.103 ( -0.282 0.376 0.000) 0.470 8.103 ( 0.282 0.376 0.000) 0.470 8.122 ( -0.167 0.126 0.000) 0.209 8.122 ( 0.167 0.126 0.000) 0.209 8.297 ( -0.678 -1.051 0.000) 1.251 8.297 ( 0.678 -1.051 0.000) 1.251 8.316 ( -1.149 -0.952 0.000) 1.493 8.316 ( 1.149 -0.952 0.000) 1.493 8.510 ( -0.295 0.510 0.000) 0.589 8.510 ( 0.295 0.510 0.000) 0.589 8.541 ( -0.627 -0.002 0.000) 0.627 8.541 ( 0.627 -0.002 0.000) 0.627 8.758 ( -0.424 0.014 0.000) 0.424 8.758 ( 0.424 0.014 0.000) 0.424 8.789 ( -0.931 -0.048 0.000) 0.932 8.789 ( 0.931 -0.048 0.000) 0.932 9.343 ( -0.016 -0.516 0.000) 0.516 9.343 ( 0.016 -0.516 0.000) 0.516 9.428 ( -1.814 -1.487 0.000) 2.345 9.428 ( 1.814 -1.487 0.000) 2.345 9.709 ( -1.538 0.212 0.000) 1.553 9.709 ( 1.538 0.212 0.000) 1.553 9.722 ( -1.236 0.400 0.000) 1.299 9.722 ( 1.236 0.400 0.000) 1.299 10.039 ( -0.114 1.357 0.000) 1.362 10.039 ( 0.114 1.357 0.000) 1.362 10.110 ( -1.522 2.261 0.000) 2.726 10.110 ( 1.522 2.261 0.000) 2.726 10.308 ( -2.123 0.274 0.000) 2.140 10.308 ( 2.123 0.274 0.000) 2.140 10.365 ( -0.747 -1.578 0.000) 1.746 10.365 ( 0.747 -1.578 0.000) 1.746 13.103 ( -1.040 0.225 0.000) 1.064 13.103 ( 1.040 0.225 0.000) 1.064 13.371 ( -0.305 1.887 0.000) 1.911 13.371 ( 0.305 1.887 0.000) 1.911 13.635 ( -0.312 -3.687 0.000) 3.700 13.635 ( 0.312 -3.687 0.000) 3.700 13.772 ( -0.697 -1.107 0.000) 1.308 13.772 ( 0.697 -1.107 0.000) 1.308 14.635 ( -0.969 -0.453 0.000) 1.069 14.635 ( 0.969 -0.453 0.000) 1.069 14.660 ( -0.526 -1.003 0.000) 1.132 14.660 ( 0.526 -1.003 0.000) 1.132 14.768 ( -0.528 0.492 0.000) 0.722 14.768 ( 0.528 0.492 0.000) 0.722 14.819 ( -1.066 1.035 0.000) 1.486 14.819 ( 1.066 1.035 0.000) 1.486 15.067 ( -0.070 0.034 0.000) 0.078 15.067 ( 0.070 0.034 0.000) 0.078 15.099 ( -0.254 -0.134 0.000) 0.287 15.099 ( 0.254 -0.134 0.000) 0.287 15.468 ( -0.235 -0.697 0.000) 0.735 15.468 ( 0.235 -0.697 0.000) 0.735 15.501 ( -0.495 -1.252 0.000) 1.346 15.501 ( 0.495 -1.252 0.000) 1.346 ======================= Grid point 10 (7/24) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 0.000 -3.152 0.000) 3.152 0.458 ( 0.000 9.725 0.000) 9.725 0.670 ( 0.000 9.982 0.000) 9.982 0.762 ( 0.000 -1.850 0.000) 1.850 0.792 ( 0.000 0.543 0.000) 0.543 0.942 ( 0.000 -1.192 0.000) 1.192 0.949 ( 0.000 -1.335 0.000) 1.335 1.007 ( 0.000 -0.920 0.000) 0.920 1.090 ( 0.000 0.270 0.000) 0.270 1.105 ( 0.000 5.021 0.000) 5.021 1.153 ( 0.000 2.987 0.000) 2.987 1.198 ( 0.000 10.871 0.000) 10.871 1.210 ( 0.000 3.544 0.000) 3.544 1.269 ( 0.000 0.834 0.000) 0.834 1.285 ( 0.000 5.986 0.000) 5.986 1.342 ( 0.000 -4.808 0.000) 4.808 1.372 ( 0.000 -0.367 0.000) 0.367 1.407 ( 0.000 -5.617 0.000) 5.617 1.439 ( 0.000 2.887 0.000) 2.887 1.455 ( 0.000 1.112 0.000) 1.112 1.456 ( 0.000 -3.602 0.000) 3.602 1.539 ( 0.000 -2.072 0.000) 2.072 1.612 ( 0.000 4.535 0.000) 4.535 1.627 ( 0.000 -4.655 0.000) 4.655 1.638 ( 0.000 6.859 0.000) 6.859 1.682 ( 0.000 -2.537 0.000) 2.537 1.736 ( 0.000 -4.596 0.000) 4.596 1.771 ( 0.000 -2.651 0.000) 2.651 1.846 ( 0.000 1.395 0.000) 1.395 1.850 ( 0.000 -1.799 0.000) 1.799 1.862 ( 0.000 -4.392 0.000) 4.392 1.931 ( 0.000 -4.518 0.000) 4.518 1.940 ( 0.000 -4.978 0.000) 4.978 1.991 ( 0.000 -5.069 0.000) 5.069 2.082 ( 0.000 -5.458 0.000) 5.458 2.120 ( 0.000 -0.228 0.000) 0.228 2.159 ( 0.000 2.052 0.000) 2.052 2.163 ( 0.000 3.448 0.000) 3.448 2.230 ( 0.000 0.548 0.000) 0.548 2.267 ( 0.000 -2.761 0.000) 2.761 2.324 ( 0.000 -0.291 0.000) 0.291 2.414 ( 0.000 4.607 0.000) 4.607 2.418 ( 0.000 3.735 0.000) 3.735 2.464 ( 0.000 -0.220 0.000) 0.220 2.505 ( 0.000 -0.284 0.000) 0.284 2.514 ( 0.000 -1.565 0.000) 1.565 2.559 ( 0.000 -0.244 0.000) 0.244 2.594 ( 0.000 1.407 0.000) 1.407 2.657 ( 0.000 -0.904 0.000) 0.904 2.683 ( 0.000 -1.894 0.000) 1.894 2.685 ( 0.000 -0.674 0.000) 0.674 2.700 ( 0.000 0.308 0.000) 0.308 2.736 ( 0.000 -0.368 0.000) 0.368 2.780 ( 0.000 0.798 0.000) 0.798 2.837 ( 0.000 0.462 0.000) 0.462 2.873 ( 0.000 -2.849 0.000) 2.849 2.891 ( 0.000 -0.087 0.000) 0.087 2.924 ( 0.000 -0.044 0.000) 0.044 2.926 ( 0.000 -1.285 0.000) 1.285 2.937 ( 0.000 0.899 0.000) 0.899 3.021 ( 0.000 -0.128 0.000) 0.128 3.028 ( 0.000 1.280 0.000) 1.280 3.089 ( 0.000 1.635 0.000) 1.635 3.126 ( 0.000 2.253 0.000) 2.253 3.171 ( 0.000 -0.170 0.000) 0.170 3.207 ( 0.000 -0.794 0.000) 0.794 3.219 ( 0.000 0.902 0.000) 0.902 3.227 ( 0.000 -0.646 0.000) 0.646 3.252 ( 0.000 -2.806 0.000) 2.806 3.273 ( 0.000 -1.000 0.000) 1.000 3.279 ( 0.000 -3.055 0.000) 3.055 3.313 ( 0.000 5.620 0.000) 5.620 3.341 ( 0.000 -4.009 0.000) 4.009 3.371 ( 0.000 0.184 0.000) 0.184 3.397 ( 0.000 -0.785 0.000) 0.785 3.426 ( 0.000 4.735 0.000) 4.735 3.427 ( 0.000 -0.786 0.000) 0.786 3.527 ( 0.000 -2.491 0.000) 2.491 3.528 ( 0.000 -0.049 0.000) 0.049 3.557 ( 0.000 0.502 0.000) 0.502 3.596 ( 0.000 1.665 0.000) 1.665 3.602 ( 0.000 -2.935 0.000) 2.935 3.638 ( 0.000 2.837 0.000) 2.837 3.739 ( 0.000 2.995 0.000) 2.995 3.745 ( 0.000 2.046 0.000) 2.046 3.761 ( 0.000 1.197 0.000) 1.197 3.784 ( 0.000 -1.555 0.000) 1.555 3.845 ( 0.000 2.175 0.000) 2.175 3.891 ( 0.000 1.454 0.000) 1.454 3.949 ( 0.000 -4.609 0.000) 4.609 3.962 ( 0.000 -0.703 0.000) 0.703 3.983 ( 0.000 -1.053 0.000) 1.053 4.014 ( 0.000 -2.893 0.000) 2.893 4.036 ( 0.000 0.116 0.000) 0.116 4.070 ( 0.000 -1.498 0.000) 1.498 4.080 ( 0.000 -1.225 0.000) 1.225 4.113 ( 0.000 0.729 0.000) 0.729 4.120 ( 0.000 -1.469 0.000) 1.469 4.208 ( 0.000 -2.141 0.000) 2.141 4.293 ( 0.000 -0.711 0.000) 0.711 4.324 ( 0.000 -0.937 0.000) 0.937 4.324 ( 0.000 1.453 0.000) 1.453 4.344 ( 0.000 0.620 0.000) 0.620 4.374 ( 0.000 -2.300 0.000) 2.300 4.525 ( 0.000 -0.617 0.000) 0.617 4.566 ( 0.000 -1.762 0.000) 1.762 4.592 ( 0.000 0.335 0.000) 0.335 4.684 ( 0.000 0.794 0.000) 0.794 4.700 ( 0.000 1.384 0.000) 1.384 4.746 ( 0.000 0.538 0.000) 0.538 4.756 ( 0.000 -0.081 0.000) 0.081 4.783 ( 0.000 -0.455 0.000) 0.455 4.798 ( 0.000 -0.790 0.000) 0.790 4.812 ( 0.000 0.515 0.000) 0.515 4.822 ( 0.000 -0.365 0.000) 0.365 4.859 ( 0.000 -0.020 0.000) 0.020 4.868 ( 0.000 -0.156 0.000) 0.156 4.893 ( 0.000 -0.498 0.000) 0.498 4.894 ( 0.000 -1.483 0.000) 1.483 4.935 ( 0.000 -1.027 0.000) 1.027 4.967 ( 0.000 0.440 0.000) 0.440 4.992 ( 0.000 -0.748 0.000) 0.748 5.050 ( 0.000 -0.374 0.000) 0.374 5.102 ( 0.000 0.860 0.000) 0.860 5.125 ( 0.000 1.274 0.000) 1.274 5.170 ( 0.000 1.689 0.000) 1.689 5.202 ( 0.000 0.753 0.000) 0.753 5.220 ( 0.000 2.121 0.000) 2.121 5.246 ( 0.000 0.299 0.000) 0.299 5.262 ( 0.000 0.327 0.000) 0.327 5.280 ( 0.000 -0.480 0.000) 0.480 5.289 ( 0.000 -0.429 0.000) 0.429 6.333 ( 0.000 -0.329 0.000) 0.329 6.334 ( 0.000 -0.185 0.000) 0.185 6.350 ( 0.000 -0.032 0.000) 0.032 6.353 ( 0.000 -0.012 0.000) 0.012 6.728 ( 0.000 0.901 0.000) 0.901 6.736 ( 0.000 0.631 0.000) 0.631 6.753 ( 0.000 1.346 0.000) 1.346 6.760 ( 0.000 1.027 0.000) 1.027 7.046 ( 0.000 -0.018 0.000) 0.018 7.065 ( 0.000 -0.244 0.000) 0.244 7.075 ( 0.000 0.019 0.000) 0.019 7.085 ( 0.000 -0.128 0.000) 0.128 7.414 ( 0.000 -0.392 0.000) 0.392 7.441 ( 0.000 -0.199 0.000) 0.199 7.442 ( 0.000 -0.551 0.000) 0.551 7.448 ( 0.000 -0.119 0.000) 0.119 8.106 ( 0.000 0.329 0.000) 0.329 8.116 ( 0.000 -0.014 0.000) 0.014 8.120 ( 0.000 0.212 0.000) 0.212 8.126 ( 0.000 -0.166 0.000) 0.166 8.245 ( 0.000 -1.235 0.000) 1.235 8.254 ( 0.000 -0.913 0.000) 0.913 8.303 ( 0.000 -1.072 0.000) 1.072 8.315 ( 0.000 -1.074 0.000) 1.074 8.508 ( 0.000 -0.103 0.000) 0.103 8.515 ( 0.000 0.195 0.000) 0.195 8.546 ( 0.000 0.841 0.000) 0.841 8.562 ( 0.000 0.999 0.000) 0.999 8.754 ( 0.000 -0.140 0.000) 0.140 8.755 ( 0.000 0.611 0.000) 0.611 8.778 ( 0.000 -0.172 0.000) 0.172 8.799 ( 0.000 -0.500 0.000) 0.500 9.331 ( 0.000 -0.814 0.000) 0.814 9.348 ( 0.000 0.150 0.000) 0.150 9.351 ( 0.000 -1.481 0.000) 1.481 9.418 ( 0.000 -2.435 0.000) 2.435 9.663 ( 0.000 -0.277 0.000) 0.277 9.692 ( 0.000 -0.111 0.000) 0.111 9.763 ( 0.000 0.561 0.000) 0.561 9.766 ( 0.000 0.419 0.000) 0.419 10.043 ( 0.000 0.117 0.000) 0.117 10.057 ( 0.000 1.366 0.000) 1.366 10.155 ( 0.000 0.245 0.000) 0.245 10.205 ( 0.000 2.536 0.000) 2.536 10.272 ( 0.000 0.759 0.000) 0.759 10.276 ( 0.000 1.863 0.000) 1.863 10.367 ( 0.000 0.388 0.000) 0.388 10.371 ( 0.000 -1.087 0.000) 1.087 13.087 ( 0.000 0.546 0.000) 0.546 13.125 ( 0.000 -0.137 0.000) 0.137 13.394 ( 0.000 0.102 0.000) 0.102 13.493 ( 0.000 -1.667 0.000) 1.667 13.496 ( 0.000 -1.251 0.000) 1.251 13.562 ( 0.000 0.047 0.000) 0.047 13.679 ( 0.000 -1.056 0.000) 1.056 13.801 ( 0.000 0.911 0.000) 0.911 14.605 ( 0.000 -0.406 0.000) 0.406 14.620 ( 0.000 -0.784 0.000) 0.784 14.656 ( 0.000 -0.543 0.000) 0.543 14.664 ( 0.000 -0.881 0.000) 0.881 14.767 ( 0.000 0.608 0.000) 0.608 14.789 ( 0.000 0.342 0.000) 0.342 14.824 ( 0.000 0.819 0.000) 0.819 14.840 ( 0.000 -0.392 0.000) 0.392 15.068 ( 0.000 0.409 0.000) 0.409 15.070 ( 0.000 -0.147 0.000) 0.147 15.093 ( 0.000 -0.010 0.000) 0.010 15.098 ( 0.000 -0.426 0.000) 0.426 15.446 ( 0.000 -0.828 0.000) 0.828 15.461 ( 0.000 -0.930 0.000) 0.930 15.466 ( 0.000 -1.054 0.000) 1.054 15.478 ( 0.000 -1.386 0.000) 1.386 ======================= Grid point 11 (8/24) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 6.095 0.044 0.000) 6.095 0.534 ( 7.737 5.977 0.000) 9.776 0.679 ( 0.198 7.373 0.000) 7.376 0.747 ( -0.478 -1.785 0.000) 1.848 0.814 ( 1.393 -2.350 0.000) 2.732 0.880 ( -8.395 0.604 0.000) 8.416 0.954 ( 0.845 -0.674 0.000) 1.081 0.980 ( -4.202 0.668 0.000) 4.255 1.028 ( -0.609 -0.425 0.000) 0.743 1.123 ( -0.564 0.949 0.000) 1.104 1.152 ( -0.822 4.634 0.000) 4.707 1.166 ( -1.164 3.330 0.000) 3.527 1.213 ( -0.325 2.440 0.000) 2.461 1.272 ( -0.513 -1.360 0.000) 1.453 1.325 ( -1.760 0.440 0.000) 1.814 1.334 ( 4.740 2.059 0.000) 5.168 1.378 ( -1.225 5.474 0.000) 5.609 1.411 ( 0.078 0.304 0.000) 0.314 1.433 ( 0.933 -1.251 0.000) 1.561 1.446 ( 0.553 -1.810 0.000) 1.893 1.475 ( 0.187 2.511 0.000) 2.518 1.559 ( -0.302 1.207 0.000) 1.244 1.583 ( -0.263 0.476 0.000) 0.544 1.608 ( 0.607 -3.471 0.000) 3.524 1.652 ( -0.561 -3.661 0.000) 3.704 1.669 ( 1.381 6.526 0.000) 6.671 1.740 ( -1.330 -1.452 0.000) 1.969 1.763 ( 0.488 -3.065 0.000) 3.103 1.825 ( -3.194 -0.928 0.000) 3.326 1.850 ( 0.000 -1.749 0.000) 1.749 1.900 ( 1.758 -1.415 0.000) 2.256 1.909 ( 0.067 -3.621 0.000) 3.621 1.951 ( -1.698 -3.606 0.000) 3.986 1.958 ( -0.299 -6.177 0.000) 6.185 2.026 ( -3.227 -2.048 0.000) 3.822 2.072 ( -4.964 -2.960 0.000) 5.780 2.170 ( 0.519 0.233 0.000) 0.569 2.199 ( -1.913 -0.180 0.000) 1.922 2.229 ( 5.880 3.596 0.000) 6.892 2.260 ( 0.851 -2.246 0.000) 2.402 2.305 ( -2.008 3.807 0.000) 4.304 2.372 ( -3.758 0.891 0.000) 3.862 2.408 ( -3.049 0.160 0.000) 3.053 2.483 ( -2.943 3.310 0.000) 4.429 2.496 ( 3.450 -3.238 0.000) 4.732 2.533 ( 3.123 0.859 0.000) 3.239 2.580 ( 0.230 -1.541 0.000) 1.558 2.609 ( 0.706 -4.860 0.000) 4.911 2.659 ( 3.090 1.117 0.000) 3.286 2.687 ( -1.208 -0.834 0.000) 1.468 2.705 ( 1.331 2.203 0.000) 2.574 2.718 ( 1.307 -0.855 0.000) 1.562 2.734 ( 1.773 -1.536 0.000) 2.345 2.827 ( 0.037 1.668 0.000) 1.669 2.851 ( 0.922 -1.117 0.000) 1.448 2.878 ( -0.589 -0.222 0.000) 0.629 2.906 ( -0.539 0.448 0.000) 0.701 2.913 ( 1.903 1.033 0.000) 2.165 2.939 ( 1.255 -1.286 0.000) 1.797 2.947 ( 1.398 -0.586 0.000) 1.515 3.005 ( -0.180 0.596 0.000) 0.622 3.055 ( 1.700 1.708 0.000) 2.410 3.076 ( -0.661 -0.781 0.000) 1.023 3.120 ( -2.277 -0.865 0.000) 2.436 3.140 ( 0.174 2.371 0.000) 2.377 3.169 ( -1.560 0.949 0.000) 1.826 3.213 ( -0.313 -2.118 0.000) 2.141 3.224 ( -0.505 -2.112 0.000) 2.172 3.258 ( -0.873 -4.062 0.000) 4.154 3.284 ( 0.216 -1.158 0.000) 1.178 3.303 ( -0.291 1.325 0.000) 1.356 3.323 ( -0.610 3.614 0.000) 3.666 3.355 ( 2.833 -1.450 0.000) 3.183 3.369 ( 1.496 0.052 0.000) 1.497 3.400 ( 0.087 3.469 0.000) 3.470 3.438 ( 1.794 2.034 0.000) 2.712 3.470 ( 2.859 -0.767 0.000) 2.960 3.511 ( -1.006 -0.847 0.000) 1.315 3.528 ( -1.934 -0.450 0.000) 1.986 3.550 ( -0.322 0.795 0.000) 0.858 3.575 ( -0.508 1.507 0.000) 1.590 3.601 ( -0.235 -2.104 0.000) 2.117 3.669 ( 2.525 1.526 0.000) 2.950 3.723 ( -0.078 0.343 0.000) 0.352 3.752 ( 0.115 0.170 0.000) 0.205 3.764 ( -1.336 0.643 0.000) 1.483 3.783 ( 0.916 1.129 0.000) 1.454 3.825 ( -1.627 2.426 0.000) 2.921 3.896 ( 0.409 -1.057 0.000) 1.134 3.918 ( -2.190 -3.261 0.000) 3.928 3.992 ( 0.655 -2.271 0.000) 2.364 4.003 ( 2.763 0.459 0.000) 2.801 4.010 ( 0.033 -2.698 0.000) 2.698 4.037 ( 0.503 -0.667 0.000) 0.835 4.064 ( -1.785 -0.589 0.000) 1.879 4.086 ( 1.103 -1.053 0.000) 1.525 4.110 ( 0.405 -0.388 0.000) 0.561 4.128 ( 0.976 -0.364 0.000) 1.042 4.204 ( -0.608 -1.676 0.000) 1.783 4.269 ( -5.060 0.579 0.000) 5.093 4.299 ( -0.003 -0.363 0.000) 0.363 4.321 ( -0.963 -0.409 0.000) 1.046 4.349 ( 0.429 -0.055 0.000) 0.433 4.356 ( -0.432 -0.758 0.000) 0.872 4.536 ( 1.301 -0.384 0.000) 1.356 4.574 ( 0.910 -0.766 0.000) 1.190 4.599 ( 0.314 -0.718 0.000) 0.784 4.646 ( -3.061 0.692 0.000) 3.138 4.695 ( -0.615 0.810 0.000) 1.018 4.741 ( -1.392 -0.550 0.000) 1.496 4.756 ( 1.266 0.484 0.000) 1.355 4.784 ( -0.024 0.022 0.000) 0.033 4.809 ( 0.744 -0.367 0.000) 0.830 4.817 ( -0.087 0.332 0.000) 0.343 4.821 ( 0.442 -0.148 0.000) 0.466 4.853 ( -0.275 0.011 0.000) 0.275 4.891 ( 0.695 -0.607 0.000) 0.923 4.899 ( 0.908 -1.261 0.000) 1.554 4.907 ( 1.031 -0.872 0.000) 1.350 4.927 ( -0.609 -0.866 0.000) 1.059 4.982 ( 1.570 0.266 0.000) 1.593 5.007 ( 1.553 -0.204 0.000) 1.566 5.046 ( -0.460 -0.111 0.000) 0.473 5.094 ( -1.480 1.673 0.000) 2.234 5.121 ( 0.123 0.512 0.000) 0.526 5.153 ( -1.315 1.858 0.000) 2.276 5.198 ( -0.271 0.907 0.000) 0.947 5.217 ( -0.642 1.661 0.000) 1.780 5.244 ( 0.182 0.019 0.000) 0.183 5.263 ( -0.130 -0.247 0.000) 0.279 5.279 ( 0.155 -0.052 0.000) 0.163 5.289 ( -0.006 -0.292 0.000) 0.292 6.336 ( 0.249 -0.175 0.000) 0.304 6.337 ( 0.298 -0.218 0.000) 0.370 6.347 ( -0.211 -0.029 0.000) 0.213 6.351 ( -0.237 -0.057 0.000) 0.244 6.731 ( 0.307 0.991 0.000) 1.038 6.739 ( 0.341 0.728 0.000) 0.804 6.749 ( -0.396 1.288 0.000) 1.348 6.757 ( -0.348 0.977 0.000) 1.037 7.047 ( 0.157 -0.009 0.000) 0.157 7.059 ( -0.404 -0.147 0.000) 0.429 7.079 ( 0.264 -0.055 0.000) 0.270 7.085 ( -0.016 -0.120 0.000) 0.121 7.417 ( 0.285 -0.409 0.000) 0.498 7.434 ( -0.537 -0.435 0.000) 0.691 7.444 ( 0.218 -0.214 0.000) 0.305 7.451 ( 0.050 -0.229 0.000) 0.234 8.106 ( 0.062 0.329 0.000) 0.335 8.115 ( -0.279 0.064 0.000) 0.286 8.121 ( 0.231 0.224 0.000) 0.321 8.127 ( -0.026 -0.030 0.000) 0.040 8.255 ( 0.824 -1.334 0.000) 1.567 8.265 ( 1.175 -1.097 0.000) 1.608 8.292 ( -0.880 -1.139 0.000) 1.439 8.313 ( -0.527 -1.177 0.000) 1.290 8.512 ( 0.367 0.157 0.000) 0.399 8.523 ( 0.729 0.248 0.000) 0.770 8.539 ( -0.598 0.747 0.000) 0.956 8.557 ( -0.489 0.657 0.000) 0.818 8.755 ( 0.156 0.343 0.000) 0.377 8.759 ( 0.184 -0.122 0.000) 0.221 8.778 ( 0.111 -0.008 0.000) 0.111 8.796 ( -0.395 -0.510 0.000) 0.645 9.330 ( -0.030 -0.807 0.000) 0.808 9.336 ( -0.479 -0.567 0.000) 0.742 9.371 ( 1.227 -1.093 0.000) 1.643 9.412 ( -0.636 -2.309 0.000) 2.395 9.679 ( 1.562 -0.066 0.000) 1.563 9.703 ( 1.117 0.123 0.000) 1.124 9.749 ( -1.370 0.493 0.000) 1.456 9.756 ( -1.034 0.498 0.000) 1.148 10.048 ( 0.733 0.576 0.000) 0.932 10.072 ( 0.943 1.767 0.000) 2.003 10.136 ( -0.951 0.849 0.000) 1.275 10.189 ( -1.651 2.290 0.000) 2.823 10.287 ( 1.307 1.088 0.000) 1.700 10.297 ( 1.693 -0.073 0.000) 1.695 10.353 ( -1.106 -0.023 0.000) 1.106 10.365 ( -0.800 -0.601 0.000) 1.000 13.094 ( 0.637 0.482 0.000) 0.799 13.121 ( -0.436 -0.037 0.000) 0.438 13.389 ( 0.059 0.997 0.000) 0.999 13.453 ( -2.509 1.028 0.000) 2.711 13.537 ( 1.944 -3.109 0.000) 3.667 13.561 ( 0.004 -2.289 0.000) 2.289 13.703 ( 2.433 -0.715 0.000) 2.536 13.795 ( -0.985 0.232 0.000) 1.012 14.610 ( 0.578 -0.418 0.000) 0.713 14.626 ( 0.613 -0.860 0.000) 1.056 14.645 ( -0.938 -0.522 0.000) 1.074 14.657 ( -0.712 -0.827 0.000) 1.091 14.770 ( 0.301 0.603 0.000) 0.673 14.786 ( -0.317 0.362 0.000) 0.481 14.824 ( 0.243 0.786 0.000) 0.823 14.840 ( -0.157 -0.171 0.000) 0.232 15.068 ( 0.033 0.240 0.000) 0.242 15.070 ( -0.021 0.036 0.000) 0.041 15.093 ( 0.077 -0.016 0.000) 0.079 15.099 ( -0.010 -0.386 0.000) 0.386 15.447 ( 0.184 -0.833 0.000) 0.853 15.457 ( -0.279 -0.893 0.000) 0.936 15.470 ( 0.279 -1.129 0.000) 1.163 15.478 ( -0.063 -1.414 0.000) 1.415 ======================= Grid point 12 (9/24) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -2.988 1.596 0.000) 3.387 0.648 ( 2.988 1.596 0.000) 3.387 0.694 ( -2.588 3.979 0.000) 4.747 0.694 ( 2.588 3.979 0.000) 4.747 0.778 ( -3.399 -3.590 0.000) 4.944 0.778 ( 3.399 -3.590 0.000) 4.944 0.944 ( -0.445 1.493 0.000) 1.558 0.944 ( 0.445 1.493 0.000) 1.558 1.059 ( -2.268 1.212 0.000) 2.571 1.059 ( 2.268 1.212 0.000) 2.571 1.154 ( -0.001 0.991 0.000) 0.991 1.154 ( 0.001 0.991 0.000) 0.991 1.253 ( -2.837 2.611 0.000) 3.856 1.253 ( 2.837 2.611 0.000) 3.856 1.305 ( -0.892 -3.825 0.000) 3.928 1.305 ( 0.892 -3.825 0.000) 3.928 1.406 ( -0.026 2.422 0.000) 2.423 1.406 ( 0.026 2.422 0.000) 2.423 1.456 ( -0.011 -0.938 0.000) 0.938 1.456 ( 0.011 -0.938 0.000) 0.938 1.508 ( -1.113 3.374 0.000) 3.553 1.508 ( 1.113 3.374 0.000) 3.553 1.617 ( -1.672 2.176 0.000) 2.744 1.617 ( 1.672 2.176 0.000) 2.744 1.676 ( -1.734 0.199 0.000) 1.746 1.676 ( 1.734 0.199 0.000) 1.746 1.735 ( -1.061 -0.411 0.000) 1.138 1.735 ( 1.061 -0.411 0.000) 1.138 1.817 ( -1.684 -2.811 0.000) 3.277 1.817 ( 1.684 -2.811 0.000) 3.277 1.899 ( -0.005 -1.798 0.000) 1.798 1.899 ( 0.005 -1.798 0.000) 1.798 1.961 ( -0.440 -0.553 0.000) 0.707 1.961 ( 0.440 -0.553 0.000) 0.707 1.998 ( -0.822 -5.615 0.000) 5.675 1.998 ( 0.822 -5.615 0.000) 5.675 2.182 ( -0.199 -0.852 0.000) 0.875 2.182 ( 0.199 -0.852 0.000) 0.875 2.274 ( -1.339 1.978 0.000) 2.389 2.274 ( 1.339 1.978 0.000) 2.389 2.341 ( -1.713 -0.905 0.000) 1.937 2.341 ( 1.713 -0.905 0.000) 1.937 2.372 ( -3.047 3.019 0.000) 4.289 2.372 ( 3.047 3.019 0.000) 4.289 2.549 ( -1.310 -3.660 0.000) 3.888 2.549 ( 1.310 -3.660 0.000) 3.888 2.622 ( -0.712 -0.303 0.000) 0.774 2.622 ( 0.712 -0.303 0.000) 0.774 2.664 ( -0.474 -2.226 0.000) 2.276 2.664 ( 0.474 -2.226 0.000) 2.276 2.742 ( -0.264 2.221 0.000) 2.237 2.742 ( 0.264 2.221 0.000) 2.237 2.780 ( -0.939 -2.374 0.000) 2.553 2.780 ( 0.939 -2.374 0.000) 2.553 2.867 ( -0.101 0.170 0.000) 0.198 2.867 ( 0.101 0.170 0.000) 0.198 2.897 ( -0.360 0.890 0.000) 0.960 2.897 ( 0.360 0.890 0.000) 0.960 2.976 ( -1.514 3.477 0.000) 3.792 2.976 ( 1.514 3.477 0.000) 3.792 3.031 ( -0.553 -2.009 0.000) 2.083 3.031 ( 0.553 -2.009 0.000) 2.083 3.100 ( -0.320 -1.109 0.000) 1.155 3.100 ( 0.320 -1.109 0.000) 1.155 3.145 ( -0.915 1.873 0.000) 2.084 3.145 ( 0.915 1.873 0.000) 2.084 3.211 ( -0.920 -4.692 0.000) 4.781 3.211 ( 0.920 -4.692 0.000) 4.781 3.254 ( -1.850 -0.677 0.000) 1.970 3.254 ( 1.850 -0.677 0.000) 1.970 3.315 ( -0.526 3.270 0.000) 3.312 3.315 ( 0.526 3.270 0.000) 3.312 3.385 ( -0.280 2.026 0.000) 2.045 3.385 ( 0.280 2.026 0.000) 2.045 3.437 ( -1.798 0.657 0.000) 1.914 3.437 ( 1.798 0.657 0.000) 1.914 3.482 ( -0.030 0.389 0.000) 0.390 3.482 ( 0.030 0.389 0.000) 0.390 3.541 ( -1.620 -0.306 0.000) 1.649 3.541 ( 1.620 -0.306 0.000) 1.649 3.583 ( -0.799 0.275 0.000) 0.845 3.583 ( 0.799 0.275 0.000) 0.845 3.726 ( -0.586 0.410 0.000) 0.715 3.726 ( 0.586 0.410 0.000) 0.715 3.737 ( -0.326 -1.345 0.000) 1.384 3.737 ( 0.326 -1.345 0.000) 1.384 3.798 ( -0.344 1.235 0.000) 1.282 3.798 ( 0.344 1.235 0.000) 1.282 3.898 ( -0.001 -2.432 0.000) 2.432 3.898 ( 0.001 -2.432 0.000) 2.432 4.005 ( -0.258 -2.431 0.000) 2.445 4.005 ( 0.258 -2.431 0.000) 2.445 4.023 ( -0.753 0.223 0.000) 0.785 4.023 ( 0.753 0.223 0.000) 0.785 4.101 ( -0.035 -0.697 0.000) 0.698 4.101 ( 0.035 -0.697 0.000) 0.698 4.126 ( -3.142 0.075 0.000) 3.143 4.126 ( 3.142 0.075 0.000) 3.143 4.185 ( -0.241 -0.277 0.000) 0.367 4.185 ( 0.241 -0.277 0.000) 0.367 4.305 ( -0.431 -0.325 0.000) 0.540 4.305 ( 0.431 -0.325 0.000) 0.540 4.354 ( -0.024 -0.356 0.000) 0.356 4.354 ( 0.024 -0.356 0.000) 0.356 4.574 ( -2.119 -0.405 0.000) 2.157 4.574 ( 2.119 -0.405 0.000) 2.157 4.600 ( -1.029 0.078 0.000) 1.032 4.600 ( 1.029 0.078 0.000) 1.032 4.706 ( -0.800 -0.507 0.000) 0.947 4.706 ( 0.800 -0.507 0.000) 0.947 4.779 ( -0.248 0.629 0.000) 0.677 4.779 ( 0.248 0.629 0.000) 0.677 4.811 ( -0.002 -0.073 0.000) 0.073 4.811 ( 0.002 -0.073 0.000) 0.073 4.842 ( -0.723 -0.086 0.000) 0.728 4.842 ( 0.723 -0.086 0.000) 0.728 4.904 ( -0.454 -1.193 0.000) 1.277 4.904 ( 0.454 -1.193 0.000) 1.277 4.917 ( -0.040 -0.649 0.000) 0.650 4.917 ( 0.040 -0.649 0.000) 0.650 5.019 ( -1.368 0.173 0.000) 1.379 5.019 ( 1.368 0.173 0.000) 1.379 5.052 ( -2.169 0.858 0.000) 2.333 5.052 ( 2.169 0.858 0.000) 2.333 5.132 ( -0.420 1.315 0.000) 1.381 5.132 ( 0.420 1.315 0.000) 1.381 5.201 ( -0.640 1.046 0.000) 1.227 5.201 ( 0.640 1.046 0.000) 1.227 5.254 ( -0.661 -0.371 0.000) 0.758 5.254 ( 0.661 -0.371 0.000) 0.758 5.286 ( -0.153 -0.003 0.000) 0.153 5.286 ( 0.153 -0.003 0.000) 0.153 6.341 ( -0.182 -0.044 0.000) 0.187 6.341 ( 0.182 -0.044 0.000) 0.187 6.345 ( -0.262 -0.157 0.000) 0.306 6.345 ( 0.262 -0.157 0.000) 0.306 6.739 ( -0.452 1.178 0.000) 1.262 6.739 ( 0.452 1.178 0.000) 1.262 6.748 ( -0.476 0.848 0.000) 0.973 6.748 ( 0.476 0.848 0.000) 0.973 7.052 ( -0.341 -0.066 0.000) 0.347 7.052 ( 0.341 -0.066 0.000) 0.347 7.083 ( -0.183 -0.082 0.000) 0.201 7.083 ( 0.183 -0.082 0.000) 0.201 7.424 ( -0.375 -0.422 0.000) 0.564 7.424 ( 0.375 -0.422 0.000) 0.564 7.449 ( -0.118 -0.235 0.000) 0.263 7.449 ( 0.118 -0.235 0.000) 0.263 8.110 ( -0.235 0.264 0.000) 0.354 8.110 ( 0.235 0.264 0.000) 0.354 8.125 ( -0.153 0.123 0.000) 0.197 8.125 ( 0.153 0.123 0.000) 0.197 8.273 ( -0.852 -1.294 0.000) 1.549 8.273 ( 0.852 -1.294 0.000) 1.549 8.293 ( -1.249 -1.241 0.000) 1.760 8.293 ( 1.249 -1.241 0.000) 1.760 8.522 ( -0.665 0.602 0.000) 0.897 8.522 ( 0.665 0.602 0.000) 0.897 8.543 ( -0.906 0.251 0.000) 0.940 8.543 ( 0.906 0.251 0.000) 0.940 8.759 ( -0.035 0.068 0.000) 0.076 8.759 ( 0.035 0.068 0.000) 0.076 8.786 ( -0.511 -0.278 0.000) 0.581 8.786 ( 0.511 -0.278 0.000) 0.581 9.331 ( -0.035 -0.730 0.000) 0.731 9.331 ( 0.035 -0.730 0.000) 0.731 9.394 ( -1.128 -1.730 0.000) 2.065 9.394 ( 1.128 -1.730 0.000) 2.065 9.715 ( -1.885 0.328 0.000) 1.914 9.715 ( 1.885 0.328 0.000) 1.914 9.731 ( -1.409 0.402 0.000) 1.465 9.731 ( 1.409 0.402 0.000) 1.465 10.068 ( -0.955 1.491 0.000) 1.771 10.068 ( 0.955 1.491 0.000) 1.771 10.150 ( -1.864 1.537 0.000) 2.416 10.150 ( 1.864 1.537 0.000) 2.416 10.313 ( -0.448 0.116 0.000) 0.463 10.313 ( 0.448 0.116 0.000) 0.463 10.344 ( -0.572 -0.319 0.000) 0.655 10.344 ( 0.572 -0.319 0.000) 0.655 13.108 ( -0.773 0.244 0.000) 0.810 13.108 ( 0.773 0.244 0.000) 0.810 13.408 ( -0.312 1.766 0.000) 1.793 13.408 ( 0.312 1.766 0.000) 1.793 13.558 ( -0.013 -3.598 0.000) 3.598 13.558 ( 0.013 -3.598 0.000) 3.598 13.758 ( -1.373 -0.419 0.000) 1.435 13.758 ( 1.373 -0.419 0.000) 1.435 14.626 ( -0.891 -0.468 0.000) 1.006 14.626 ( 0.891 -0.468 0.000) 1.006 14.641 ( -0.745 -0.849 0.000) 1.129 14.641 ( 0.745 -0.849 0.000) 1.129 14.778 ( -0.478 0.493 0.000) 0.686 14.778 ( 0.478 0.493 0.000) 0.686 14.833 ( -0.458 0.360 0.000) 0.583 14.833 ( 0.458 0.360 0.000) 0.583 15.069 ( -0.008 0.142 0.000) 0.142 15.069 ( 0.008 0.142 0.000) 0.142 15.096 ( -0.068 -0.169 0.000) 0.182 15.096 ( 0.068 -0.169 0.000) 0.182 15.452 ( -0.239 -0.856 0.000) 0.889 15.452 ( 0.239 -0.856 0.000) 0.889 15.475 ( -0.154 -1.293 0.000) 1.302 15.475 ( 0.154 -1.293 0.000) 1.302 ======================= Grid point 15 (10/24) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 0.000 0.261 0.000) 0.261 0.628 ( 0.000 6.928 0.000) 6.928 0.686 ( 0.000 -3.807 0.000) 3.807 0.763 ( 0.000 -2.382 0.000) 2.382 0.871 ( 0.000 -2.016 0.000) 2.016 0.897 ( 0.000 10.603 0.000) 10.603 0.941 ( 0.000 -6.342 0.000) 6.342 0.981 ( 0.000 5.001 0.000) 5.001 1.097 ( 0.000 -8.870 0.000) 8.870 1.120 ( 0.000 3.630 0.000) 3.630 1.179 ( 0.000 -1.176 0.000) 1.176 1.202 ( 0.000 -5.793 0.000) 5.793 1.261 ( 0.000 6.309 0.000) 6.309 1.290 ( 0.000 3.807 0.000) 3.807 1.343 ( 0.000 -0.042 0.000) 0.042 1.354 ( 0.000 1.036 0.000) 1.036 1.383 ( 0.000 2.609 0.000) 2.609 1.414 ( 0.000 -1.417 0.000) 1.417 1.432 ( 0.000 -2.243 0.000) 2.243 1.460 ( 0.000 0.320 0.000) 0.320 1.497 ( 0.000 2.372 0.000) 2.372 1.518 ( 0.000 -0.122 0.000) 0.122 1.570 ( 0.000 0.390 0.000) 0.390 1.614 ( 0.000 -0.054 0.000) 0.054 1.655 ( 0.000 -2.177 0.000) 2.177 1.697 ( 0.000 -1.524 0.000) 1.524 1.711 ( 0.000 1.105 0.000) 1.105 1.775 ( 0.000 -3.684 0.000) 3.684 1.787 ( 0.000 3.297 0.000) 3.297 1.807 ( 0.000 -2.349 0.000) 2.349 1.829 ( 0.000 -3.748 0.000) 3.748 1.876 ( 0.000 -0.960 0.000) 0.960 1.886 ( 0.000 2.455 0.000) 2.455 1.938 ( 0.000 -1.575 0.000) 1.575 2.041 ( 0.000 -0.409 0.000) 0.409 2.050 ( 0.000 -2.920 0.000) 2.920 2.210 ( 0.000 0.457 0.000) 0.457 2.215 ( 0.000 2.593 0.000) 2.593 2.233 ( 0.000 -0.113 0.000) 0.113 2.294 ( 0.000 2.362 0.000) 2.362 2.330 ( 0.000 2.154 0.000) 2.154 2.426 ( 0.000 -0.207 0.000) 0.207 2.429 ( 0.000 -4.236 0.000) 4.236 2.483 ( 0.000 -0.244 0.000) 0.244 2.506 ( 0.000 1.950 0.000) 1.950 2.523 ( 0.000 0.017 0.000) 0.017 2.564 ( 0.000 1.962 0.000) 1.962 2.625 ( 0.000 -0.100 0.000) 0.100 2.654 ( 0.000 0.793 0.000) 0.793 2.655 ( 0.000 0.307 0.000) 0.307 2.706 ( 0.000 0.210 0.000) 0.210 2.712 ( 0.000 3.519 0.000) 3.519 2.760 ( 0.000 -1.964 0.000) 1.964 2.764 ( 0.000 3.100 0.000) 3.100 2.801 ( 0.000 -3.732 0.000) 3.732 2.834 ( 0.000 -1.200 0.000) 1.200 2.865 ( 0.000 -2.081 0.000) 2.081 2.893 ( 0.000 -2.452 0.000) 2.452 2.936 ( 0.000 1.479 0.000) 1.479 2.983 ( 0.000 2.817 0.000) 2.817 3.018 ( 0.000 -0.016 0.000) 0.016 3.034 ( 0.000 -0.887 0.000) 0.887 3.083 ( 0.000 -1.139 0.000) 1.139 3.125 ( 0.000 -1.168 0.000) 1.168 3.155 ( 0.000 -2.972 0.000) 2.972 3.162 ( 0.000 -0.086 0.000) 0.086 3.208 ( 0.000 -0.907 0.000) 0.907 3.229 ( 0.000 0.569 0.000) 0.569 3.236 ( 0.000 -1.430 0.000) 1.430 3.246 ( 0.000 0.989 0.000) 0.989 3.271 ( 0.000 0.197 0.000) 0.197 3.287 ( 0.000 -1.168 0.000) 1.168 3.353 ( 0.000 -1.719 0.000) 1.719 3.402 ( 0.000 1.698 0.000) 1.698 3.411 ( 0.000 1.589 0.000) 1.589 3.450 ( 0.000 1.504 0.000) 1.504 3.467 ( 0.000 -0.465 0.000) 0.465 3.511 ( 0.000 1.754 0.000) 1.754 3.528 ( 0.000 1.557 0.000) 1.557 3.563 ( 0.000 -1.075 0.000) 1.075 3.593 ( 0.000 2.338 0.000) 2.338 3.647 ( 0.000 2.432 0.000) 2.432 3.694 ( 0.000 -5.222 0.000) 5.222 3.706 ( 0.000 3.748 0.000) 3.748 3.755 ( 0.000 -1.056 0.000) 1.056 3.791 ( 0.000 1.940 0.000) 1.940 3.806 ( 0.000 1.590 0.000) 1.590 3.844 ( 0.000 -2.179 0.000) 2.179 3.871 ( 0.000 -2.153 0.000) 2.153 3.918 ( 0.000 0.242 0.000) 0.242 3.940 ( 0.000 -2.011 0.000) 2.011 3.964 ( 0.000 0.776 0.000) 0.776 3.964 ( 0.000 -1.849 0.000) 1.849 4.021 ( 0.000 -0.831 0.000) 0.831 4.049 ( 0.000 -0.823 0.000) 0.823 4.068 ( 0.000 -0.158 0.000) 0.158 4.108 ( 0.000 0.054 0.000) 0.054 4.135 ( 0.000 1.520 0.000) 1.520 4.169 ( 0.000 -1.802 0.000) 1.802 4.281 ( 0.000 -0.510 0.000) 0.510 4.309 ( 0.000 -0.429 0.000) 0.429 4.333 ( 0.000 -0.422 0.000) 0.422 4.354 ( 0.000 0.408 0.000) 0.408 4.356 ( 0.000 0.205 0.000) 0.205 4.520 ( 0.000 -0.034 0.000) 0.034 4.538 ( 0.000 -0.887 0.000) 0.887 4.600 ( 0.000 0.332 0.000) 0.332 4.701 ( 0.000 0.639 0.000) 0.639 4.730 ( 0.000 1.613 0.000) 1.613 4.749 ( 0.000 -0.023 0.000) 0.023 4.760 ( 0.000 0.298 0.000) 0.298 4.761 ( 0.000 -1.509 0.000) 1.509 4.784 ( 0.000 -0.477 0.000) 0.477 4.814 ( 0.000 -0.332 0.000) 0.332 4.822 ( 0.000 0.532 0.000) 0.532 4.856 ( 0.000 -1.043 0.000) 1.043 4.863 ( 0.000 0.426 0.000) 0.426 4.876 ( 0.000 -0.208 0.000) 0.208 4.879 ( 0.000 -0.751 0.000) 0.751 4.917 ( 0.000 -0.594 0.000) 0.594 4.978 ( 0.000 0.487 0.000) 0.487 4.983 ( 0.000 -0.206 0.000) 0.206 5.041 ( 0.000 -0.389 0.000) 0.389 5.108 ( 0.000 0.109 0.000) 0.109 5.155 ( 0.000 1.159 0.000) 1.159 5.192 ( 0.000 0.645 0.000) 0.645 5.206 ( 0.000 -0.145 0.000) 0.145 5.253 ( 0.000 0.254 0.000) 0.254 5.254 ( 0.000 1.150 0.000) 1.150 5.266 ( 0.000 -0.057 0.000) 0.057 5.273 ( 0.000 -0.165 0.000) 0.165 5.285 ( 0.000 -0.048 0.000) 0.048 6.329 ( 0.000 -0.132 0.000) 0.132 6.332 ( 0.000 -0.038 0.000) 0.038 6.349 ( 0.000 -0.024 0.000) 0.024 6.353 ( 0.000 -0.027 0.000) 0.027 6.742 ( 0.000 0.432 0.000) 0.432 6.746 ( 0.000 0.303 0.000) 0.303 6.772 ( 0.000 0.573 0.000) 0.573 6.775 ( 0.000 0.432 0.000) 0.432 7.046 ( 0.000 -0.005 0.000) 0.005 7.061 ( 0.000 -0.104 0.000) 0.104 7.077 ( 0.000 0.152 0.000) 0.152 7.082 ( 0.000 -0.195 0.000) 0.195 7.409 ( 0.000 -0.122 0.000) 0.122 7.434 ( 0.000 -0.231 0.000) 0.231 7.439 ( 0.000 -0.082 0.000) 0.082 7.447 ( 0.000 -0.041 0.000) 0.041 8.113 ( 0.000 0.357 0.000) 0.357 8.117 ( 0.000 0.055 0.000) 0.055 8.121 ( 0.000 -0.328 0.000) 0.328 8.122 ( 0.000 -0.048 0.000) 0.048 8.226 ( 0.000 -0.599 0.000) 0.599 8.243 ( 0.000 -0.228 0.000) 0.228 8.286 ( 0.000 -0.585 0.000) 0.585 8.300 ( 0.000 -0.459 0.000) 0.459 8.506 ( 0.000 -0.050 0.000) 0.050 8.518 ( 0.000 0.088 0.000) 0.088 8.558 ( 0.000 0.355 0.000) 0.355 8.576 ( 0.000 0.422 0.000) 0.422 8.752 ( 0.000 -0.099 0.000) 0.099 8.765 ( 0.000 0.375 0.000) 0.375 8.776 ( 0.000 -0.084 0.000) 0.084 8.790 ( 0.000 -0.383 0.000) 0.383 9.320 ( 0.000 -0.143 0.000) 0.143 9.328 ( 0.000 -0.873 0.000) 0.873 9.354 ( 0.000 0.565 0.000) 0.565 9.378 ( 0.000 -1.549 0.000) 1.549 9.660 ( 0.000 -0.072 0.000) 0.072 9.691 ( 0.000 -0.004 0.000) 0.004 9.771 ( 0.000 0.213 0.000) 0.213 9.772 ( 0.000 0.192 0.000) 0.192 10.044 ( 0.000 0.035 0.000) 0.035 10.078 ( 0.000 0.654 0.000) 0.654 10.156 ( 0.000 -0.031 0.000) 0.031 10.239 ( 0.000 0.885 0.000) 0.885 10.285 ( 0.000 0.459 0.000) 0.459 10.308 ( 0.000 1.235 0.000) 1.235 10.351 ( 0.000 -0.813 0.000) 0.813 10.373 ( 0.000 0.221 0.000) 0.221 13.096 ( 0.000 0.253 0.000) 0.253 13.123 ( 0.000 -0.032 0.000) 0.032 13.396 ( 0.000 0.070 0.000) 0.070 13.467 ( 0.000 -0.765 0.000) 0.765 13.481 ( 0.000 -0.381 0.000) 0.381 13.562 ( 0.000 -0.000 0.000) 0.000 13.665 ( 0.000 -0.394 0.000) 0.394 13.813 ( 0.000 0.290 0.000) 0.290 14.599 ( 0.000 -0.179 0.000) 0.179 14.609 ( 0.000 -0.296 0.000) 0.296 14.648 ( 0.000 -0.231 0.000) 0.231 14.652 ( 0.000 -0.358 0.000) 0.358 14.777 ( 0.000 0.320 0.000) 0.320 14.793 ( 0.000 0.093 0.000) 0.093 14.832 ( 0.000 0.181 0.000) 0.181 14.834 ( 0.000 -0.166 0.000) 0.166 15.069 ( 0.000 -0.026 0.000) 0.026 15.076 ( 0.000 0.369 0.000) 0.369 15.090 ( 0.000 -0.383 0.000) 0.383 15.094 ( 0.000 0.030 0.000) 0.030 15.433 ( 0.000 -0.365 0.000) 0.365 15.448 ( 0.000 -0.399 0.000) 0.399 15.450 ( 0.000 -0.474 0.000) 0.474 15.459 ( 0.000 -0.546 0.000) 0.546 ======================= Grid point 16 (11/24) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 8.173 0.661 0.000) 8.199 0.650 ( 2.782 3.890 0.000) 4.782 0.689 ( 0.212 -3.306 0.000) 3.313 0.738 ( -2.432 -1.412 0.000) 2.812 0.829 ( -4.821 -2.629 0.000) 5.491 0.829 ( -4.505 1.647 0.000) 4.797 0.978 ( 0.624 4.091 0.000) 4.138 0.994 ( 3.106 3.266 0.000) 4.507 1.087 ( -3.268 2.027 0.000) 3.846 1.134 ( 2.187 -6.710 0.000) 7.057 1.144 ( -2.907 -2.685 0.000) 3.957 1.164 ( -0.079 2.318 0.000) 2.320 1.224 ( -3.522 2.478 0.000) 4.306 1.267 ( -1.122 -1.919 0.000) 2.223 1.314 ( -0.469 1.557 0.000) 1.626 1.353 ( -2.450 2.439 0.000) 3.457 1.412 ( -0.134 -0.068 0.000) 0.150 1.429 ( 1.414 0.748 0.000) 1.600 1.452 ( 1.297 2.206 0.000) 2.559 1.493 ( 1.286 0.699 0.000) 1.464 1.503 ( 0.413 1.211 0.000) 1.280 1.528 ( 0.503 -0.907 0.000) 1.037 1.564 ( -4.440 -3.245 0.000) 5.500 1.587 ( -1.349 -2.224 0.000) 2.602 1.625 ( 5.794 -2.285 0.000) 6.229 1.716 ( -0.120 -0.085 0.000) 0.147 1.736 ( 2.186 1.355 0.000) 2.572 1.766 ( -2.337 0.556 0.000) 2.403 1.795 ( 2.142 -1.191 0.000) 2.451 1.822 ( -0.050 0.399 0.000) 0.402 1.834 ( -0.006 -2.116 0.000) 2.116 1.866 ( -0.191 -2.021 0.000) 2.030 1.903 ( 0.217 0.581 0.000) 0.620 1.941 ( 1.546 1.274 0.000) 2.004 2.003 ( -2.596 -1.481 0.000) 2.989 2.017 ( -3.222 -0.750 0.000) 3.308 2.155 ( -1.141 -0.776 0.000) 1.380 2.204 ( -2.003 -0.535 0.000) 2.073 2.256 ( 1.583 2.345 0.000) 2.829 2.325 ( 2.664 2.922 0.000) 3.954 2.367 ( -1.370 1.363 0.000) 1.933 2.386 ( -1.475 1.256 0.000) 1.937 2.436 ( -4.121 2.997 0.000) 5.096 2.447 ( 2.430 -1.598 0.000) 2.909 2.482 ( -0.049 -4.648 0.000) 4.648 2.516 ( -1.560 -0.885 0.000) 1.793 2.554 ( -0.344 1.706 0.000) 1.741 2.608 ( -1.586 -0.858 0.000) 1.803 2.643 ( -0.089 -1.513 0.000) 1.516 2.681 ( 0.162 1.949 0.000) 1.955 2.689 ( 1.069 0.538 0.000) 1.197 2.746 ( 0.834 -0.478 0.000) 0.961 2.763 ( -0.360 3.237 0.000) 3.257 2.788 ( -1.083 -1.969 0.000) 2.247 2.806 ( 2.451 -2.563 0.000) 3.546 2.859 ( 0.738 -2.987 0.000) 3.077 2.915 ( 5.549 0.925 0.000) 5.626 2.929 ( 2.354 -0.360 0.000) 2.381 2.941 ( -0.427 0.501 0.000) 0.658 2.977 ( 1.912 2.664 0.000) 3.279 3.011 ( -0.806 -0.632 0.000) 1.024 3.042 ( 0.451 -0.086 0.000) 0.459 3.070 ( -0.671 0.080 0.000) 0.675 3.108 ( -0.651 -0.281 0.000) 0.709 3.136 ( -1.585 -3.760 0.000) 4.081 3.144 ( -3.282 -2.308 0.000) 4.013 3.179 ( -1.215 0.547 0.000) 1.332 3.201 ( 0.805 -0.367 0.000) 0.884 3.216 ( -0.324 0.036 0.000) 0.326 3.292 ( 0.358 1.563 0.000) 1.604 3.319 ( 3.434 -0.183 0.000) 3.439 3.343 ( 3.924 0.529 0.000) 3.960 3.370 ( 0.674 -0.207 0.000) 0.705 3.408 ( -0.185 1.267 0.000) 1.280 3.436 ( 3.086 1.270 0.000) 3.337 3.456 ( 0.586 0.715 0.000) 0.925 3.475 ( 0.668 -0.403 0.000) 0.780 3.506 ( -0.500 1.329 0.000) 1.420 3.537 ( 1.085 1.415 0.000) 1.783 3.565 ( 0.272 -1.332 0.000) 1.359 3.582 ( -0.827 2.987 0.000) 3.099 3.620 ( -2.503 1.768 0.000) 3.064 3.675 ( -1.121 -4.443 0.000) 4.582 3.703 ( -0.555 1.554 0.000) 1.650 3.730 ( -1.549 -1.135 0.000) 1.920 3.779 ( -1.158 0.937 0.000) 1.489 3.802 ( -0.860 -0.408 0.000) 0.951 3.843 ( -2.592 -2.687 0.000) 3.734 3.863 ( 1.338 0.951 0.000) 1.641 3.901 ( -1.073 1.554 0.000) 1.888 3.940 ( 0.666 -2.796 0.000) 2.874 3.946 ( -0.049 -2.797 0.000) 2.797 4.017 ( 0.435 0.330 0.000) 0.546 4.033 ( 3.981 0.486 0.000) 4.011 4.057 ( -0.963 -0.157 0.000) 0.975 4.069 ( 1.465 -0.779 0.000) 1.659 4.103 ( -0.336 -0.109 0.000) 0.353 4.143 ( 0.731 1.545 0.000) 1.709 4.175 ( 0.334 -1.538 0.000) 1.574 4.268 ( -3.871 -0.179 0.000) 3.875 4.292 ( -1.024 -0.264 0.000) 1.058 4.308 ( -0.497 -0.556 0.000) 0.746 4.354 ( 0.045 0.299 0.000) 0.303 4.355 ( -0.001 0.249 0.000) 0.249 4.533 ( 1.325 -0.035 0.000) 1.325 4.556 ( 1.875 -0.668 0.000) 1.990 4.595 ( -0.640 0.017 0.000) 0.640 4.660 ( -3.415 0.486 0.000) 3.449 4.712 ( -1.284 0.855 0.000) 1.542 4.730 ( -1.695 -0.660 0.000) 1.819 4.763 ( 1.198 0.172 0.000) 1.210 4.781 ( 0.892 -0.138 0.000) 0.903 4.803 ( 1.458 -0.128 0.000) 1.464 4.812 ( 0.116 -0.454 0.000) 0.468 4.828 ( -0.336 0.555 0.000) 0.649 4.851 ( -0.593 -0.280 0.000) 0.656 4.876 ( 0.881 -0.725 0.000) 1.141 4.880 ( 0.200 -0.538 0.000) 0.574 4.894 ( 1.289 -0.326 0.000) 1.330 4.914 ( -0.318 -0.379 0.000) 0.495 4.986 ( 1.377 0.040 0.000) 1.377 5.009 ( 2.176 0.285 0.000) 2.195 5.040 ( -0.235 -0.385 0.000) 0.451 5.116 ( -0.292 0.571 0.000) 0.641 5.134 ( -1.130 0.610 0.000) 1.284 5.177 ( -1.225 0.672 0.000) 1.398 5.209 ( 0.171 0.194 0.000) 0.259 5.243 ( -0.698 0.734 0.000) 1.013 5.247 ( -0.716 0.290 0.000) 0.772 5.259 ( -0.516 -0.161 0.000) 0.541 5.280 ( 0.529 0.070 0.000) 0.534 5.287 ( 0.151 -0.026 0.000) 0.153 6.333 ( 0.387 -0.107 0.000) 0.402 6.335 ( 0.300 -0.027 0.000) 0.301 6.347 ( -0.216 -0.018 0.000) 0.217 6.350 ( -0.289 -0.042 0.000) 0.292 6.746 ( 0.419 0.460 0.000) 0.622 6.750 ( 0.452 0.332 0.000) 0.561 6.768 ( -0.469 0.561 0.000) 0.731 6.771 ( -0.413 0.415 0.000) 0.585 7.047 ( 0.156 0.005 0.000) 0.156 7.057 ( -0.321 -0.058 0.000) 0.326 7.079 ( 0.166 0.052 0.000) 0.174 7.083 ( 0.051 -0.129 0.000) 0.139 7.412 ( 0.247 -0.141 0.000) 0.284 7.428 ( -0.500 -0.188 0.000) 0.534 7.441 ( 0.224 -0.097 0.000) 0.244 7.448 ( 0.005 -0.066 0.000) 0.066 8.112 ( -0.028 0.229 0.000) 0.230 8.115 ( -0.139 0.013 0.000) 0.140 8.123 ( 0.241 0.005 0.000) 0.241 8.125 ( 0.176 -0.107 0.000) 0.206 8.235 ( 0.815 -0.629 0.000) 1.029 8.251 ( 0.884 -0.318 0.000) 0.939 8.274 ( -0.974 -0.608 0.000) 1.148 8.295 ( -0.649 -0.527 0.000) 0.836 8.513 ( 0.705 0.039 0.000) 0.706 8.527 ( 0.876 0.133 0.000) 0.886 8.549 ( -0.823 0.309 0.000) 0.880 8.568 ( -0.819 0.327 0.000) 0.882 8.754 ( 0.260 -0.097 0.000) 0.278 8.764 ( -0.138 0.274 0.000) 0.307 8.777 ( 0.112 -0.068 0.000) 0.131 8.787 ( -0.308 -0.343 0.000) 0.461 9.319 ( -0.084 -0.220 0.000) 0.236 9.323 ( -0.319 -0.596 0.000) 0.676 9.360 ( 0.512 0.061 0.000) 0.515 9.376 ( -0.214 -1.307 0.000) 1.324 9.679 ( 1.823 0.005 0.000) 1.823 9.705 ( 1.379 0.077 0.000) 1.381 9.756 ( -1.433 0.194 0.000) 1.446 9.763 ( -1.022 0.208 0.000) 1.043 10.055 ( 1.259 0.177 0.000) 1.272 10.102 ( 1.986 1.159 0.000) 2.300 10.138 ( -1.413 -0.386 0.000) 1.465 10.218 ( -2.112 0.730 0.000) 2.235 10.295 ( 0.911 0.259 0.000) 0.947 10.318 ( 0.815 1.176 0.000) 1.431 10.342 ( -0.797 -0.783 0.000) 1.117 10.366 ( -0.775 0.213 0.000) 0.804 13.101 ( 0.503 0.211 0.000) 0.546 13.120 ( -0.306 -0.012 0.000) 0.306 13.403 ( 0.913 0.439 0.000) 1.013 13.460 ( -0.817 -0.054 0.000) 0.819 13.492 ( 0.870 -1.227 0.000) 1.504 13.539 ( -1.880 -0.366 0.000) 1.915 13.694 ( 2.758 -0.242 0.000) 2.768 13.798 ( -1.570 0.108 0.000) 1.574 14.604 ( 0.559 -0.182 0.000) 0.588 14.615 ( 0.573 -0.313 0.000) 0.653 14.638 ( -0.900 -0.223 0.000) 0.927 14.646 ( -0.678 -0.337 0.000) 0.757 14.779 ( 0.214 0.287 0.000) 0.357 14.790 ( -0.239 0.104 0.000) 0.261 14.833 ( 0.109 0.243 0.000) 0.267 14.836 ( 0.077 -0.197 0.000) 0.211 15.069 ( 0.077 0.018 0.000) 0.079 15.075 ( -0.115 0.234 0.000) 0.261 15.091 ( 0.138 -0.184 0.000) 0.230 15.095 ( 0.044 -0.062 0.000) 0.076 15.435 ( 0.171 -0.370 0.000) 0.408 15.444 ( -0.248 -0.402 0.000) 0.472 15.453 ( 0.206 -0.480 0.000) 0.522 15.458 ( -0.042 -0.539 0.000) 0.540 ======================= Grid point 17 (12/24) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( -6.504 -0.245 0.000) 6.509 0.664 ( 6.504 -0.245 0.000) 6.509 0.701 ( -0.457 -1.566 0.000) 1.631 0.701 ( 0.457 -1.566 0.000) 1.631 0.749 ( -1.216 -0.350 0.000) 1.265 0.749 ( 1.216 -0.349 0.000) 1.265 0.998 ( -0.655 3.792 0.000) 3.848 0.998 ( 0.655 3.792 0.000) 3.848 1.090 ( -2.768 1.271 0.000) 3.046 1.090 ( 2.768 1.271 0.000) 3.046 1.168 ( -0.233 0.388 0.000) 0.453 1.168 ( 0.233 0.388 0.000) 0.453 1.216 ( -4.403 -2.867 0.000) 5.254 1.216 ( 4.403 -2.867 0.000) 5.254 1.315 ( -0.483 3.696 0.000) 3.728 1.315 ( 0.484 3.696 0.000) 3.728 1.430 ( -1.196 -0.099 0.000) 1.200 1.430 ( 1.196 -0.099 0.000) 1.200 1.448 ( -0.202 -0.750 0.000) 0.777 1.448 ( 0.202 -0.750 0.000) 0.777 1.513 ( -0.115 -1.304 0.000) 1.309 1.513 ( 0.115 -1.304 0.000) 1.309 1.595 ( -0.831 -2.239 0.000) 2.388 1.595 ( 0.831 -2.239 0.000) 2.388 1.703 ( -0.674 -0.287 0.000) 0.732 1.703 ( 0.674 -0.287 0.000) 0.732 1.746 ( -3.059 -0.441 0.000) 3.091 1.746 ( 3.059 -0.441 0.000) 3.091 1.792 ( -0.793 0.415 0.000) 0.895 1.792 ( 0.793 0.415 0.000) 0.895 1.885 ( -0.426 -0.002 0.000) 0.426 1.885 ( 0.426 -0.002 0.000) 0.426 1.907 ( -5.769 -0.914 0.000) 5.841 1.907 ( 5.769 -0.914 0.000) 5.841 1.984 ( -1.144 1.007 0.000) 1.524 1.984 ( 1.144 1.007 0.000) 1.524 2.172 ( -1.812 -0.241 0.000) 1.828 2.172 ( 1.812 -0.241 0.000) 1.828 2.298 ( -0.983 0.271 0.000) 1.020 2.298 ( 0.983 0.271 0.000) 1.020 2.359 ( -0.749 2.617 0.000) 2.722 2.359 ( 0.749 2.617 0.000) 2.722 2.441 ( -0.665 0.620 0.000) 0.909 2.441 ( 0.665 0.620 0.000) 0.909 2.499 ( -1.658 1.061 0.000) 1.969 2.499 ( 1.658 1.061 0.000) 1.969 2.554 ( -3.255 -3.486 0.000) 4.769 2.554 ( 3.255 -3.486 0.000) 4.769 2.687 ( -1.423 -0.533 0.000) 1.520 2.687 ( 1.423 -0.533 0.000) 1.520 2.698 ( -0.641 -1.712 0.000) 1.828 2.698 ( 0.641 -1.712 0.000) 1.828 2.780 ( -1.173 1.042 0.000) 1.569 2.780 ( 1.173 1.042 0.000) 1.569 2.843 ( -1.200 -1.601 0.000) 2.001 2.843 ( 1.200 -1.601 0.000) 2.001 2.943 ( -0.231 1.830 0.000) 1.845 2.943 ( 0.231 1.830 0.000) 1.845 2.995 ( -0.415 -1.106 0.000) 1.181 2.995 ( 0.415 -1.106 0.000) 1.181 3.030 ( -1.717 2.389 0.000) 2.942 3.030 ( 1.717 2.389 0.000) 2.942 3.086 ( -1.091 -1.543 0.000) 1.890 3.086 ( 1.091 -1.543 0.000) 1.890 3.111 ( -0.440 -3.177 0.000) 3.207 3.111 ( 0.440 -3.177 0.000) 3.207 3.174 ( -1.057 0.666 0.000) 1.249 3.174 ( 1.057 0.666 0.000) 1.249 3.264 ( -1.624 1.564 0.000) 2.254 3.264 ( 1.624 1.564 0.000) 2.254 3.381 ( -0.636 0.839 0.000) 1.053 3.381 ( 0.636 0.839 0.000) 1.053 3.386 ( -0.399 0.483 0.000) 0.626 3.386 ( 0.399 0.483 0.000) 0.626 3.473 ( -0.847 -0.098 0.000) 0.853 3.473 ( 0.847 -0.098 0.000) 0.853 3.486 ( -0.675 1.475 0.000) 1.622 3.486 ( 0.675 1.475 0.000) 1.622 3.554 ( -0.263 1.508 0.000) 1.531 3.554 ( 0.263 1.508 0.000) 1.531 3.586 ( -0.279 -0.043 0.000) 0.282 3.586 ( 0.279 -0.043 0.000) 0.282 3.678 ( -0.572 -2.600 0.000) 2.663 3.678 ( 0.572 -2.600 0.000) 2.663 3.737 ( -0.691 0.077 0.000) 0.695 3.737 ( 0.691 0.077 0.000) 0.695 3.802 ( -0.644 -1.548 0.000) 1.677 3.802 ( 0.644 -1.548 0.000) 1.677 3.885 ( -0.811 1.434 0.000) 1.648 3.885 ( 0.811 1.434 0.000) 1.648 3.950 ( -0.124 -2.608 0.000) 2.611 3.950 ( 0.124 -2.608 0.000) 2.611 4.030 ( -1.143 0.344 0.000) 1.193 4.030 ( 1.143 0.344 0.000) 1.193 4.092 ( -0.792 -0.226 0.000) 0.824 4.092 ( 0.792 -0.226 0.000) 0.824 4.129 ( -3.740 0.219 0.000) 3.746 4.129 ( 3.740 0.219 0.000) 3.746 4.183 ( -1.599 -0.004 0.000) 1.599 4.183 ( 1.599 -0.004 0.000) 1.599 4.296 ( -0.588 -0.408 0.000) 0.716 4.296 ( 0.588 -0.408 0.000) 0.716 4.355 ( -0.001 0.199 0.000) 0.199 4.355 ( 0.001 0.199 0.000) 0.199 4.568 ( -2.063 -0.241 0.000) 2.077 4.568 ( 2.063 -0.241 0.000) 2.077 4.601 ( -2.618 0.039 0.000) 2.618 4.601 ( 2.618 0.039 0.000) 2.618 4.703 ( -0.289 0.018 0.000) 0.289 4.703 ( 0.289 0.018 0.000) 0.289 4.785 ( -0.689 0.046 0.000) 0.690 4.785 ( 0.689 0.046 0.000) 0.690 4.813 ( -0.557 0.211 0.000) 0.596 4.813 ( 0.557 0.211 0.000) 0.596 4.835 ( -1.128 -0.421 0.000) 1.205 4.835 ( 1.128 -0.421 0.000) 1.205 4.885 ( -0.034 -0.631 0.000) 0.632 4.885 ( 0.034 -0.631 0.000) 0.632 4.907 ( -0.137 -0.270 0.000) 0.303 4.907 ( 0.137 -0.270 0.000) 0.303 5.020 ( -1.490 0.007 0.000) 1.491 5.020 ( 1.490 0.007 0.000) 1.491 5.065 ( -3.248 0.368 0.000) 3.269 5.065 ( 3.248 0.368 0.000) 3.269 5.151 ( -1.348 0.594 0.000) 1.474 5.151 ( 1.348 0.594 0.000) 1.474 5.219 ( -1.037 0.581 0.000) 1.188 5.219 ( 1.037 0.581 0.000) 1.188 5.249 ( -0.433 -0.102 0.000) 0.445 5.249 ( 0.433 -0.102 0.000) 0.445 5.287 ( -0.076 0.066 0.000) 0.101 5.287 ( 0.076 0.066 0.000) 0.101 6.341 ( -0.275 0.005 0.000) 0.275 6.341 ( 0.275 0.005 0.000) 0.275 6.342 ( -0.350 -0.089 0.000) 0.361 6.342 ( 0.350 -0.089 0.000) 0.361 6.757 ( -0.605 0.528 0.000) 0.803 6.757 ( 0.605 0.528 0.000) 0.803 6.761 ( -0.602 0.369 0.000) 0.706 6.761 ( 0.602 0.369 0.000) 0.706 7.051 ( -0.277 -0.012 0.000) 0.277 7.051 ( 0.277 -0.012 0.000) 0.277 7.082 ( -0.121 -0.043 0.000) 0.129 7.082 ( 0.121 -0.043 0.000) 0.129 7.418 ( -0.440 -0.169 0.000) 0.471 7.418 ( 0.440 -0.169 0.000) 0.471 7.446 ( -0.185 -0.086 0.000) 0.204 7.446 ( 0.185 -0.086 0.000) 0.204 8.113 ( -0.101 0.077 0.000) 0.127 8.113 ( 0.101 0.077 0.000) 0.127 8.126 ( -0.086 0.042 0.000) 0.096 8.126 ( 0.086 0.042 0.000) 0.096 8.253 ( -1.069 -0.587 0.000) 1.220 8.253 ( 1.069 -0.587 0.000) 1.220 8.275 ( -1.331 -0.549 0.000) 1.440 8.275 ( 1.331 -0.549 0.000) 1.440 8.530 ( -1.019 0.240 0.000) 1.047 8.530 ( 1.019 0.240 0.000) 1.047 8.548 ( -1.174 0.160 0.000) 1.185 8.548 ( 1.174 0.160 0.000) 1.185 8.760 ( -0.177 0.045 0.000) 0.183 8.760 ( 0.177 0.045 0.000) 0.183 8.780 ( -0.260 -0.184 0.000) 0.319 8.780 ( 0.260 -0.184 0.000) 0.319 9.319 ( -0.061 -0.375 0.000) 0.380 9.319 ( 0.061 -0.375 0.000) 0.380 9.370 ( -0.434 -0.685 0.000) 0.810 9.370 ( 0.434 -0.685 0.000) 0.810 9.720 ( -2.231 0.156 0.000) 2.237 9.720 ( 2.231 0.156 0.000) 2.237 9.736 ( -1.677 0.160 0.000) 1.685 9.736 ( 1.677 0.160 0.000) 1.685 10.089 ( -2.119 0.613 0.000) 2.206 10.089 ( 2.119 0.613 0.000) 2.206 10.166 ( -3.052 0.282 0.000) 3.065 10.166 ( 3.052 0.282 0.000) 3.065 10.315 ( -0.914 0.123 0.000) 0.922 10.315 ( 0.914 0.123 0.000) 0.922 10.346 ( -1.146 0.209 0.000) 1.165 10.346 ( 1.146 0.209 0.000) 1.165 13.112 ( -0.558 0.091 0.000) 0.565 13.112 ( 0.558 0.091 0.000) 0.565 13.432 ( -0.390 0.672 0.000) 0.777 13.432 ( 0.390 0.672 0.000) 0.777 13.510 ( -0.114 -1.317 0.000) 1.322 13.510 ( 0.114 -1.317 0.000) 1.322 13.753 ( -2.668 -0.101 0.000) 2.670 13.753 ( 2.668 -0.101 0.000) 2.670 14.619 ( -0.945 -0.192 0.000) 0.964 14.619 ( 0.945 -0.192 0.000) 0.964 14.629 ( -0.884 -0.331 0.000) 0.944 14.629 ( 0.884 -0.331 0.000) 0.944 14.785 ( -0.327 0.189 0.000) 0.378 14.785 ( 0.327 0.189 0.000) 0.378 14.836 ( -0.103 0.032 0.000) 0.108 14.836 ( 0.103 0.032 0.000) 0.108 15.072 ( -0.077 0.095 0.000) 0.122 15.072 ( 0.077 0.095 0.000) 0.122 15.094 ( -0.044 -0.082 0.000) 0.093 15.094 ( 0.044 -0.082 0.000) 0.093 15.439 ( -0.246 -0.385 0.000) 0.457 15.439 ( 0.246 -0.385 0.000) 0.457 15.457 ( -0.111 -0.513 0.000) 0.525 15.457 ( 0.111 -0.513 0.000) 0.525 ======================= Grid point 35 (13/24) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.306 ( 0.000 0.000 15.787) 15.787 0.393 ( 0.000 0.000 19.553) 19.553 0.551 ( 0.000 0.000 -8.472) 8.472 0.553 ( 0.000 0.000 24.664) 24.664 0.731 ( 0.000 0.000 -10.189) 10.189 0.878 ( 0.000 0.000 -5.289) 5.289 0.893 ( 0.000 0.000 -4.285) 4.285 0.950 ( 0.000 0.000 3.289) 3.289 0.984 ( 0.000 0.000 -11.956) 11.956 1.002 ( 0.000 0.000 -1.449) 1.449 1.086 ( 0.000 0.000 -0.210) 0.210 1.121 ( 0.000 0.000 -6.313) 6.313 1.139 ( 0.000 0.000 3.000) 3.000 1.218 ( 0.000 0.000 -4.242) 4.242 1.315 ( 0.000 0.000 1.494) 1.494 1.323 ( 0.000 0.000 6.366) 6.366 1.334 ( 0.000 0.000 0.291) 0.291 1.340 ( 0.000 0.000 -0.330) 0.330 1.365 ( 0.000 0.000 1.362) 1.362 1.439 ( 0.000 0.000 -0.854) 0.854 1.553 ( 0.000 0.000 4.905) 4.905 1.602 ( 0.000 0.000 0.891) 0.891 1.657 ( 0.000 0.000 -0.938) 0.938 1.672 ( 0.000 0.000 0.487) 0.487 1.675 ( 0.000 0.000 -0.074) 0.074 1.698 ( 0.000 0.000 -5.139) 5.139 1.833 ( 0.000 0.000 0.826) 0.826 1.852 ( 0.000 0.000 -1.015) 1.015 1.908 ( 0.000 0.000 0.961) 0.961 1.937 ( 0.000 0.000 -3.721) 3.721 1.994 ( 0.000 0.000 3.704) 3.704 2.048 ( 0.000 0.000 0.188) 0.188 2.067 ( 0.000 0.000 -2.666) 2.666 2.070 ( 0.000 0.000 -1.525) 1.525 2.092 ( 0.000 0.000 0.492) 0.492 2.115 ( 0.000 0.000 -1.095) 1.095 2.138 ( 0.000 0.000 1.013) 1.013 2.180 ( 0.000 0.000 -2.993) 2.993 2.248 ( 0.000 0.000 3.992) 3.992 2.337 ( 0.000 0.000 -4.528) 4.528 2.428 ( 0.000 0.000 6.048) 6.048 2.433 ( 0.000 0.000 0.510) 0.510 2.448 ( 0.000 0.000 -1.346) 1.346 2.462 ( 0.000 0.000 0.847) 0.847 2.565 ( 0.000 0.000 1.569) 1.569 2.595 ( 0.000 0.000 2.291) 2.291 2.607 ( 0.000 0.000 -3.580) 3.580 2.608 ( 0.000 0.000 3.385) 3.385 2.648 ( 0.000 0.000 -2.034) 2.034 2.649 ( 0.000 0.000 -0.637) 0.637 2.696 ( 0.000 0.000 -0.326) 0.326 2.723 ( 0.000 0.000 -0.679) 0.679 2.726 ( 0.000 0.000 3.187) 3.187 2.767 ( 0.000 0.000 -1.189) 1.189 2.790 ( 0.000 0.000 0.519) 0.519 2.825 ( 0.000 0.000 -3.305) 3.305 2.878 ( 0.000 0.000 2.086) 2.086 2.891 ( 0.000 0.000 4.219) 4.219 2.922 ( 0.000 0.000 -3.346) 3.346 2.952 ( 0.000 0.000 -1.427) 1.427 2.963 ( 0.000 0.000 4.263) 4.263 2.978 ( 0.000 0.000 5.783) 5.783 3.052 ( 0.000 0.000 -3.056) 3.056 3.077 ( 0.000 0.000 -4.254) 4.254 3.112 ( 0.000 0.000 2.885) 2.885 3.116 ( 0.000 0.000 -0.046) 0.046 3.124 ( 0.000 0.000 -4.984) 4.984 3.178 ( 0.000 0.000 -3.819) 3.819 3.280 ( 0.000 0.000 0.183) 0.183 3.310 ( 0.000 0.000 -0.308) 0.308 3.324 ( 0.000 0.000 1.724) 1.724 3.360 ( 0.000 0.000 -1.757) 1.757 3.366 ( 0.000 0.000 -1.138) 1.138 3.387 ( 0.000 0.000 -2.438) 2.438 3.417 ( 0.000 0.000 1.626) 1.626 3.439 ( 0.000 0.000 -0.830) 0.830 3.503 ( 0.000 0.000 2.987) 2.987 3.515 ( 0.000 0.000 2.026) 2.026 3.532 ( 0.000 0.000 3.246) 3.246 3.561 ( 0.000 0.000 -0.278) 0.278 3.616 ( 0.000 0.000 -2.413) 2.413 3.622 ( 0.000 0.000 -3.832) 3.832 3.628 ( 0.000 0.000 0.317) 0.317 3.638 ( 0.000 0.000 0.015) 0.015 3.720 ( 0.000 0.000 6.265) 6.265 3.756 ( 0.000 0.000 1.326) 1.326 3.778 ( 0.000 0.000 -0.031) 0.031 3.786 ( 0.000 0.000 0.749) 0.749 3.903 ( 0.000 0.000 2.352) 2.352 3.926 ( 0.000 0.000 -1.279) 1.279 3.949 ( 0.000 0.000 -3.084) 3.084 3.972 ( 0.000 0.000 -3.705) 3.705 4.041 ( 0.000 0.000 0.783) 0.783 4.066 ( 0.000 0.000 -1.536) 1.536 4.075 ( 0.000 0.000 1.039) 1.039 4.090 ( 0.000 0.000 -0.560) 0.560 4.144 ( 0.000 0.000 2.451) 2.451 4.169 ( 0.000 0.000 0.169) 0.169 4.240 ( 0.000 0.000 0.453) 0.453 4.244 ( 0.000 0.000 0.102) 0.102 4.314 ( 0.000 0.000 1.082) 1.082 4.337 ( 0.000 0.000 -1.171) 1.171 4.374 ( 0.000 0.000 0.439) 0.439 4.382 ( 0.000 0.000 -0.347) 0.347 4.579 ( 0.000 0.000 1.699) 1.699 4.613 ( 0.000 0.000 1.521) 1.521 4.620 ( 0.000 0.000 -2.348) 2.348 4.658 ( 0.000 0.000 -2.742) 2.742 4.680 ( 0.000 0.000 1.270) 1.270 4.707 ( 0.000 0.000 -1.361) 1.361 4.750 ( 0.000 0.000 0.025) 0.025 4.754 ( 0.000 0.000 -0.399) 0.399 4.808 ( 0.000 0.000 1.147) 1.147 4.823 ( 0.000 0.000 0.129) 0.129 4.836 ( 0.000 0.000 0.664) 0.664 4.856 ( 0.000 0.000 -1.154) 1.154 4.894 ( 0.000 0.000 1.126) 1.126 4.896 ( 0.000 0.000 2.138) 2.138 4.926 ( 0.000 0.000 -0.947) 0.947 4.928 ( 0.000 0.000 -1.875) 1.875 4.984 ( 0.000 0.000 1.073) 1.073 5.008 ( 0.000 0.000 -1.241) 1.241 5.053 ( 0.000 0.000 0.201) 0.201 5.057 ( 0.000 0.000 -0.188) 0.188 5.143 ( 0.000 0.000 1.398) 1.398 5.160 ( 0.000 0.000 0.196) 0.196 5.163 ( 0.000 0.000 -0.103) 0.103 5.167 ( 0.000 0.000 -0.937) 0.937 5.247 ( 0.000 0.000 0.297) 0.297 5.253 ( 0.000 0.000 -0.268) 0.268 5.294 ( 0.000 0.000 0.200) 0.200 5.301 ( 0.000 0.000 -0.431) 0.431 6.346 ( 0.000 0.000 0.164) 0.164 6.346 ( 0.000 0.000 0.108) 0.108 6.348 ( 0.000 0.000 -0.085) 0.085 6.348 ( 0.000 0.000 -0.100) 0.100 6.711 ( 0.000 0.000 0.265) 0.265 6.716 ( 0.000 0.000 0.377) 0.377 6.717 ( 0.000 0.000 -0.300) 0.300 6.724 ( 0.000 0.000 -0.372) 0.372 7.073 ( 0.000 0.000 0.235) 0.235 7.077 ( 0.000 0.000 -0.125) 0.125 7.078 ( 0.000 0.000 0.217) 0.217 7.083 ( 0.000 0.000 -0.221) 0.221 7.434 ( 0.000 0.000 0.470) 0.470 7.443 ( 0.000 0.000 -0.484) 0.484 7.453 ( 0.000 0.000 0.086) 0.086 7.456 ( 0.000 0.000 -0.138) 0.138 8.099 ( 0.000 0.000 0.589) 0.589 8.112 ( 0.000 0.000 -0.625) 0.625 8.114 ( 0.000 0.000 0.467) 0.467 8.124 ( 0.000 0.000 -0.468) 0.468 8.278 ( 0.000 0.000 0.074) 0.074 8.280 ( 0.000 0.000 -0.083) 0.083 8.333 ( 0.000 0.000 0.575) 0.575 8.344 ( 0.000 0.000 -0.494) 0.494 8.515 ( 0.000 0.000 0.037) 0.037 8.515 ( 0.000 0.000 0.379) 0.379 8.517 ( 0.000 0.000 -0.129) 0.129 8.523 ( 0.000 0.000 -0.388) 0.388 8.742 ( 0.000 0.000 0.454) 0.454 8.751 ( 0.000 0.000 -0.432) 0.432 8.782 ( 0.000 0.000 0.945) 0.945 8.801 ( 0.000 0.000 -0.897) 0.897 9.356 ( 0.000 0.000 0.976) 0.976 9.375 ( 0.000 0.000 -0.829) 0.829 9.468 ( 0.000 0.000 0.470) 0.470 9.477 ( 0.000 0.000 -0.457) 0.457 9.678 ( 0.000 0.000 0.231) 0.231 9.683 ( 0.000 0.000 -0.320) 0.320 9.747 ( 0.000 0.000 0.255) 0.255 9.752 ( 0.000 0.000 -0.260) 0.260 10.032 ( 0.000 0.000 0.098) 0.098 10.033 ( 0.000 0.000 0.040) 0.040 10.133 ( 0.000 0.000 0.192) 0.192 10.137 ( 0.000 0.000 -0.244) 0.244 10.261 ( 0.000 0.000 0.361) 0.361 10.268 ( 0.000 0.000 -0.312) 0.312 10.363 ( 0.000 0.000 0.419) 0.419 10.372 ( 0.000 0.000 -0.532) 0.532 13.177 ( 0.000 0.000 4.562) 4.562 13.276 ( 0.000 0.000 -5.096) 5.096 13.380 ( 0.000 0.000 0.407) 0.407 13.389 ( 0.000 0.000 -0.486) 0.486 13.552 ( 0.000 0.000 0.649) 0.649 13.564 ( 0.000 0.000 -0.571) 0.571 13.729 ( 0.000 0.000 1.509) 1.509 13.755 ( 0.000 0.000 -1.014) 1.014 14.645 ( 0.000 0.000 -0.001) 0.001 14.645 ( 0.000 0.000 -0.001) 0.001 14.674 ( 0.000 0.000 0.291) 0.291 14.680 ( 0.000 0.000 -0.268) 0.268 14.746 ( 0.000 0.000 0.588) 0.588 14.759 ( 0.000 0.000 -0.657) 0.657 14.776 ( 0.000 0.000 0.074) 0.074 14.777 ( 0.000 0.000 -0.079) 0.079 15.078 ( 0.000 0.000 0.329) 0.329 15.085 ( 0.000 0.000 -0.315) 0.315 15.100 ( 0.000 0.000 0.308) 0.308 15.106 ( 0.000 0.000 -0.303) 0.303 15.487 ( 0.000 0.000 0.193) 0.193 15.491 ( 0.000 0.000 -0.198) 0.198 15.522 ( 0.000 0.000 0.117) 0.117 15.524 ( 0.000 0.000 -0.117) 0.117 ======================= Grid point 36 (14/24) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 10.203 0.000 9.663) 14.052 0.440 ( 9.155 0.000 11.432) 14.646 0.598 ( 4.690 0.000 -6.505) 8.019 0.699 ( 1.386 0.000 -11.917) 11.997 0.816 ( 10.610 0.000 11.444) 15.606 0.819 ( -4.601 0.000 -2.066) 5.043 0.858 ( -4.127 0.000 4.065) 5.793 0.887 ( -1.398 0.000 -6.621) 6.767 0.938 ( -4.562 0.000 -2.447) 5.177 1.005 ( 1.600 0.000 -3.789) 4.113 1.096 ( -5.618 0.000 1.836) 5.911 1.112 ( 1.578 0.000 2.253) 2.750 1.166 ( -6.269 0.000 -4.169) 7.529 1.191 ( 3.289 0.000 -3.931) 5.125 1.238 ( -2.991 0.000 4.101) 5.076 1.291 ( -1.263 0.000 -0.472) 1.348 1.309 ( 0.406 0.000 2.925) 2.953 1.378 ( 3.587 0.000 -3.867) 5.275 1.415 ( 3.337 0.000 5.022) 6.029 1.477 ( 1.614 0.000 -0.251) 1.633 1.547 ( -1.401 0.000 4.138) 4.369 1.625 ( 0.935 0.000 -1.057) 1.411 1.638 ( -1.970 0.000 0.083) 1.972 1.647 ( -2.728 0.000 -1.204) 2.981 1.689 ( 1.525 0.000 -1.233) 1.962 1.716 ( 2.986 0.000 -2.583) 3.948 1.788 ( -3.409 0.000 0.725) 3.485 1.825 ( -2.178 0.000 -2.008) 2.962 1.875 ( -0.824 0.000 1.766) 1.949 1.927 ( -0.857 0.000 -2.094) 2.263 2.005 ( -4.782 0.000 3.299) 5.810 2.028 ( 2.527 0.000 3.536) 4.346 2.038 ( -3.703 0.000 -0.699) 3.768 2.080 ( 1.349 0.000 -1.524) 2.035 2.098 ( -0.420 0.000 1.518) 1.575 2.123 ( 0.989 0.000 -1.211) 1.563 2.148 ( 1.425 0.000 1.400) 1.997 2.196 ( 1.015 0.000 -2.330) 2.541 2.206 ( -1.663 0.000 3.855) 4.199 2.279 ( -4.789 0.000 -2.044) 5.207 2.366 ( -3.041 0.000 2.088) 3.688 2.372 ( -2.833 0.000 3.548) 4.541 2.430 ( -1.995 0.000 -3.297) 3.854 2.441 ( -2.703 0.000 -1.901) 3.304 2.578 ( 0.790 0.000 2.196) 2.334 2.586 ( 0.521 0.000 -1.478) 1.567 2.592 ( -0.308 0.000 -1.927) 1.952 2.628 ( -0.182 0.000 -1.730) 1.740 2.667 ( 1.431 0.000 1.252) 1.901 2.675 ( 0.897 0.000 -0.741) 1.164 2.699 ( -0.501 0.000 1.397) 1.484 2.727 ( -0.416 0.000 -0.962) 1.048 2.768 ( 2.490 0.000 1.288) 2.804 2.783 ( 0.765 0.000 0.745) 1.068 2.800 ( 2.014 0.000 -0.589) 2.099 2.830 ( -0.081 0.000 -2.758) 2.760 2.898 ( 1.967 0.000 1.824) 2.682 2.909 ( 0.303 0.000 2.399) 2.418 2.929 ( 0.352 0.000 -0.112) 0.369 2.930 ( 0.860 0.000 -0.546) 1.019 2.983 ( 0.822 0.000 3.014) 3.124 3.002 ( 1.489 0.000 3.459) 3.766 3.032 ( -0.351 0.000 -0.226) 0.418 3.068 ( -0.945 0.000 -2.069) 2.275 3.124 ( 1.041 0.000 -2.984) 3.161 3.128 ( 1.660 0.000 1.297) 2.107 3.169 ( 1.569 0.000 -3.960) 4.260 3.177 ( 0.317 0.000 -3.680) 3.693 3.309 ( 1.861 0.000 0.972) 2.099 3.317 ( -1.304 0.000 2.561) 2.874 3.347 ( 1.792 0.000 0.299) 1.817 3.368 ( 0.735 0.000 -0.687) 1.006 3.385 ( 0.289 0.000 1.746) 1.770 3.412 ( -0.373 0.000 -0.117) 0.391 3.424 ( -0.895 0.000 -0.366) 0.967 3.428 ( 3.952 0.000 -3.953) 5.590 3.475 ( -1.187 0.000 2.028) 2.350 3.518 ( -1.211 0.000 2.275) 2.577 3.527 ( 0.898 0.000 0.262) 0.936 3.544 ( -1.406 0.000 -0.176) 1.417 3.591 ( -1.914 0.000 -1.367) 2.352 3.628 ( 0.147 0.000 -3.284) 3.288 3.630 ( -0.338 0.000 0.129) 0.362 3.642 ( 0.078 0.000 -0.881) 0.884 3.720 ( 0.841 0.000 3.695) 3.789 3.758 ( -0.562 0.000 1.653) 1.746 3.790 ( 1.905 0.000 -1.318) 2.316 3.791 ( 0.810 0.000 -1.908) 2.072 3.926 ( 1.671 0.000 2.317) 2.857 3.929 ( 0.559 0.000 0.104) 0.568 3.964 ( 1.060 0.000 -3.219) 3.389 3.970 ( 0.134 0.000 -2.572) 2.576 4.048 ( 0.486 0.000 0.883) 1.008 4.071 ( -0.611 0.000 1.254) 1.395 4.083 ( -0.029 0.000 -2.962) 2.962 4.089 ( -0.719 0.000 -0.697) 1.001 4.154 ( 1.021 0.000 1.615) 1.911 4.163 ( 0.335 0.000 0.918) 0.978 4.220 ( -1.638 0.000 1.075) 1.959 4.238 ( -1.355 0.000 -0.645) 1.500 4.315 ( 0.143 0.000 1.172) 1.181 4.342 ( 0.594 0.000 -1.511) 1.624 4.343 ( -1.843 0.000 1.717) 2.519 4.375 ( -0.712 0.000 -1.451) 1.617 4.601 ( 0.934 0.000 1.830) 2.054 4.612 ( -0.130 0.000 1.482) 1.488 4.615 ( -0.281 0.000 0.471) 0.549 4.643 ( -1.341 0.000 -1.200) 1.800 4.702 ( 1.855 0.000 0.204) 1.866 4.720 ( 1.232 0.000 -1.451) 1.903 4.746 ( -0.438 0.000 -0.307) 0.534 4.752 ( -0.272 0.000 -0.754) 0.801 4.813 ( 0.463 0.000 1.013) 1.114 4.825 ( 0.411 0.000 0.305) 0.512 4.834 ( -0.228 0.000 0.938) 0.966 4.854 ( -0.416 0.000 -0.533) 0.677 4.897 ( 0.631 0.000 0.462) 0.782 4.905 ( 0.616 0.000 1.049) 1.217 4.924 ( -0.395 0.000 -1.972) 2.011 4.927 ( 0.003 0.000 -0.880) 0.880 4.984 ( 0.234 0.000 0.948) 0.976 5.006 ( -0.054 0.000 -1.263) 1.264 5.040 ( -1.645 0.000 -0.027) 1.646 5.042 ( -1.254 0.000 -0.306) 1.291 5.139 ( -0.608 0.000 2.431) 2.506 5.140 ( -0.207 0.000 1.750) 1.763 5.171 ( 0.192 0.000 -1.000) 1.019 5.172 ( 0.346 0.000 -1.390) 1.432 5.254 ( 0.852 0.000 0.468) 0.972 5.263 ( 0.961 0.000 -0.417) 1.048 5.289 ( -0.566 0.000 0.377) 0.680 5.297 ( -0.449 0.000 -0.424) 0.617 6.345 ( -0.026 0.000 0.162) 0.164 6.346 ( -0.053 0.000 0.115) 0.127 6.348 ( -0.028 0.000 -0.066) 0.071 6.348 ( -0.022 0.000 -0.090) 0.093 6.711 ( -0.000 0.000 0.331) 0.331 6.715 ( -0.154 0.000 0.392) 0.421 6.718 ( 0.108 0.000 -0.367) 0.383 6.723 ( -0.107 0.000 -0.394) 0.408 7.070 ( -0.386 0.000 1.078) 1.145 7.070 ( -0.197 0.000 0.522) 0.558 7.079 ( 0.119 0.000 -0.314) 0.335 7.083 ( -0.102 0.000 -0.390) 0.403 7.435 ( 0.154 0.000 0.402) 0.430 7.444 ( 0.187 0.000 -0.495) 0.529 7.448 ( -0.416 0.000 0.281) 0.501 7.455 ( -0.158 0.000 -0.393) 0.424 8.100 ( 0.137 0.000 0.582) 0.598 8.111 ( -0.295 0.000 0.530) 0.606 8.112 ( 0.095 0.000 -0.589) 0.596 8.121 ( -0.264 0.000 -0.482) 0.550 8.293 ( 1.118 0.000 0.080) 1.120 8.295 ( 1.377 0.000 -0.144) 1.384 8.328 ( -0.565 0.000 0.586) 0.814 8.339 ( -0.586 0.000 -0.492) 0.766 8.512 ( -0.073 0.000 0.467) 0.473 8.514 ( -0.082 0.000 0.658) 0.663 8.523 ( 0.412 0.000 -0.589) 0.719 8.530 ( 0.260 0.000 -1.165) 1.194 8.751 ( 0.777 0.000 0.515) 0.932 8.761 ( 0.948 0.000 -0.495) 1.069 8.778 ( -0.413 0.000 0.926) 1.015 8.796 ( -0.497 0.000 -0.875) 1.007 9.362 ( 0.636 0.000 1.509) 1.637 9.390 ( 1.481 0.000 -1.224) 1.921 9.419 ( -2.755 0.000 3.635) 4.561 9.466 ( -1.709 0.000 -1.644) 2.371 9.686 ( 0.857 0.000 0.211) 0.883 9.692 ( 0.854 0.000 -0.340) 0.920 9.734 ( -1.167 0.000 0.118) 1.173 9.738 ( -1.261 0.000 -0.333) 1.304 10.033 ( 0.391 0.000 0.780) 0.873 10.047 ( 1.148 0.000 -0.506) 1.255 10.079 ( -2.616 0.000 3.199) 4.133 10.113 ( -1.851 0.000 -0.717) 1.985 10.274 ( 2.292 0.000 2.040) 3.068 10.334 ( 2.223 0.000 -4.366) 4.899 10.351 ( -1.168 0.000 0.719) 1.372 10.369 ( -0.393 0.000 -0.943) 1.021 13.172 ( -0.433 0.000 4.895) 4.914 13.212 ( -5.404 0.000 8.684) 10.228 13.276 ( 0.178 0.000 -5.332) 5.335 13.340 ( -4.018 0.000 -5.062) 6.462 13.630 ( 4.847 0.000 2.562) 5.482 13.710 ( 5.235 0.000 -6.397) 8.266 13.724 ( -0.642 0.000 1.734) 1.849 13.756 ( 0.087 0.000 -1.374) 1.376 14.638 ( 0.209 0.000 1.097) 1.116 14.658 ( 0.352 0.000 -1.063) 1.120 14.665 ( -0.820 0.000 0.431) 0.926 14.673 ( -0.534 0.000 -0.426) 0.683 14.755 ( 0.791 0.000 0.675) 1.040 14.770 ( 1.005 0.000 -0.801) 1.285 14.776 ( -0.062 0.000 0.475) 0.479 14.793 ( 0.588 0.000 -1.571) 1.678 15.078 ( -0.038 0.000 0.474) 0.476 15.085 ( -0.746 0.000 1.295) 1.494 15.087 ( 0.231 0.000 -0.432) 0.490 15.104 ( -0.477 0.000 -0.800) 0.931 15.486 ( -0.043 0.000 0.485) 0.487 15.496 ( 0.409 0.000 -0.462) 0.617 15.498 ( -1.051 0.000 1.622) 1.932 15.521 ( -0.713 0.000 -0.915) 1.160 ======================= Grid point 37 (15/24) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( -6.665 0.000 0.859) 6.720 0.625 ( 6.665 0.000 0.859) 6.720 0.648 ( -3.752 0.000 -2.192) 4.346 0.648 ( 3.752 0.000 -2.192) 4.346 0.739 ( -1.667 0.000 0.743) 1.825 0.739 ( 1.667 0.000 0.743) 1.825 0.849 ( -0.007 0.000 -8.114) 8.114 0.849 ( 0.007 0.000 -8.114) 8.114 1.005 ( -0.791 0.000 2.731) 2.843 1.005 ( 0.791 0.000 2.731) 2.843 1.066 ( -3.145 0.000 -3.133) 4.440 1.066 ( 3.145 0.000 -3.133) 4.440 1.188 ( -3.756 0.000 5.031) 6.279 1.188 ( 3.756 0.000 5.031) 6.279 1.244 ( -3.994 0.000 0.332) 4.008 1.244 ( 3.994 0.000 0.332) 4.008 1.367 ( -5.580 0.000 5.948) 8.155 1.367 ( 5.580 0.000 5.948) 8.155 1.461 ( -2.703 0.000 -2.098) 3.422 1.461 ( 2.703 0.000 -2.098) 3.422 1.577 ( -3.128 0.000 1.397) 3.426 1.577 ( 3.128 0.000 1.397) 3.426 1.624 ( -0.007 0.000 -0.988) 0.988 1.624 ( 0.007 0.000 -0.988) 0.988 1.727 ( -2.384 0.000 -0.870) 2.538 1.727 ( 2.384 0.000 -0.870) 2.538 1.780 ( -2.519 0.000 -3.236) 4.101 1.780 ( 2.519 0.000 -3.236) 4.101 1.916 ( -1.817 0.000 2.622) 3.190 1.916 ( 1.817 0.000 2.622) 3.190 1.948 ( -1.153 0.000 -1.143) 1.623 1.948 ( 1.153 0.000 -1.143) 1.623 2.070 ( -1.161 0.000 3.853) 4.024 2.070 ( 1.161 0.000 3.853) 4.024 2.113 ( -0.607 0.000 -0.759) 0.972 2.113 ( 0.607 0.000 -0.759) 0.972 2.192 ( -1.006 0.000 1.820) 2.079 2.192 ( 1.006 0.000 1.820) 2.079 2.208 ( -1.452 0.000 1.243) 1.912 2.208 ( 1.452 0.000 1.243) 1.912 2.347 ( -0.273 0.000 -0.143) 0.309 2.347 ( 0.273 0.000 -0.143) 0.309 2.402 ( -0.001 0.000 -5.023) 5.023 2.402 ( 0.001 0.000 -5.023) 5.023 2.585 ( -0.033 0.000 0.594) 0.595 2.585 ( 0.033 0.000 0.594) 0.595 2.610 ( -1.308 0.000 -2.176) 2.539 2.610 ( 1.308 0.000 -2.176) 2.539 2.683 ( -0.720 0.000 0.649) 0.969 2.683 ( 0.720 0.000 0.649) 0.969 2.699 ( -0.855 0.000 -1.008) 1.322 2.699 ( 0.855 0.000 -1.008) 1.322 2.801 ( -0.032 0.000 0.559) 0.560 2.801 ( 0.032 0.000 0.559) 0.560 2.824 ( -0.262 0.000 -0.921) 0.957 2.824 ( 0.262 0.000 -0.921) 0.957 2.911 ( -0.006 0.000 2.126) 2.126 2.911 ( 0.006 0.000 2.126) 2.126 2.941 ( -0.016 0.000 -0.903) 0.903 2.941 ( 0.016 0.000 -0.903) 0.903 3.004 ( -0.329 0.000 2.271) 2.295 3.004 ( 0.329 0.000 2.271) 2.295 3.045 ( -1.056 0.000 -0.644) 1.238 3.045 ( 1.056 0.000 -0.644) 1.238 3.147 ( -0.140 0.000 0.403) 0.426 3.147 ( 0.140 0.000 0.403) 0.426 3.190 ( -0.001 0.000 -3.038) 3.038 3.190 ( 0.001 0.000 -3.038) 3.038 3.299 ( -0.212 0.000 4.685) 4.689 3.299 ( 0.212 0.000 4.685) 4.689 3.370 ( -0.271 0.000 1.616) 1.639 3.370 ( 0.271 0.000 1.616) 1.639 3.394 ( -0.847 0.000 0.988) 1.302 3.394 ( 0.847 0.000 0.988) 1.302 3.442 ( -1.512 0.000 -3.020) 3.377 3.442 ( 1.512 0.000 -3.020) 3.377 3.494 ( -0.554 0.000 0.570) 0.794 3.494 ( 0.554 0.000 0.570) 0.794 3.527 ( -0.000 0.000 -2.427) 2.427 3.527 ( 0.000 0.000 -2.427) 2.427 3.600 ( -1.695 0.000 0.781) 1.866 3.600 ( 1.695 0.000 0.781) 1.866 3.635 ( -0.087 0.000 -2.443) 2.444 3.635 ( 0.087 0.000 -2.443) 2.444 3.742 ( -0.509 0.000 2.912) 2.956 3.742 ( 0.509 0.000 2.912) 2.956 3.813 ( -0.036 0.000 -4.192) 4.192 3.813 ( 0.036 0.000 -4.192) 4.192 3.940 ( -0.011 0.000 1.297) 1.297 3.940 ( 0.011 0.000 1.297) 1.297 3.979 ( -0.000 0.000 -2.470) 2.470 3.979 ( 0.000 0.000 -2.470) 2.470 4.056 ( -0.249 0.000 0.931) 0.964 4.056 ( 0.249 0.000 0.931) 0.964 4.068 ( -0.007 0.000 -0.344) 0.344 4.068 ( 0.007 0.000 -0.344) 0.344 4.181 ( -2.030 0.000 1.837) 2.738 4.181 ( 2.030 0.000 1.837) 2.738 4.198 ( -2.459 0.000 -0.172) 2.465 4.198 ( 2.459 0.000 -0.172) 2.465 4.322 ( -0.500 0.000 1.606) 1.682 4.322 ( 0.500 0.000 1.606) 1.682 4.358 ( -0.670 0.000 -1.886) 2.002 4.358 ( 0.670 0.000 -1.886) 2.002 4.610 ( -0.074 0.000 1.330) 1.333 4.610 ( 0.074 0.000 1.330) 1.333 4.618 ( -0.865 0.000 0.962) 1.294 4.618 ( 0.865 0.000 0.962) 1.294 4.732 ( -0.500 0.000 -0.227) 0.549 4.732 ( 0.500 0.000 -0.227) 0.549 4.742 ( -0.267 0.000 -1.144) 1.175 4.742 ( 0.267 0.000 -1.144) 1.175 4.825 ( -0.280 0.000 1.227) 1.259 4.825 ( 0.280 0.000 1.227) 1.259 4.840 ( -0.910 0.000 0.259) 0.946 4.840 ( 0.910 0.000 0.259) 0.946 4.910 ( -0.101 0.000 -0.234) 0.255 4.910 ( 0.101 0.000 -0.234) 0.255 4.921 ( -0.145 0.000 -1.259) 1.267 4.921 ( 0.145 0.000 -1.259) 1.267 5.004 ( -1.789 0.000 0.317) 1.817 5.004 ( 1.789 0.000 0.317) 1.817 5.015 ( -1.137 0.000 -0.784) 1.381 5.015 ( 1.137 0.000 -0.784) 1.381 5.137 ( -0.038 0.000 2.262) 2.263 5.137 ( 0.038 0.000 2.262) 2.263 5.175 ( -0.081 0.000 -1.631) 1.633 5.175 ( 0.081 0.000 -1.631) 1.633 5.273 ( -0.996 0.000 0.601) 1.163 5.273 ( 0.996 0.000 0.601) 1.163 5.283 ( -0.916 0.000 -0.442) 1.017 5.283 ( 0.916 0.000 -0.442) 1.017 6.345 ( -0.000 0.000 0.150) 0.150 6.345 ( 0.000 0.000 0.150) 0.150 6.347 ( -0.002 0.000 -0.094) 0.094 6.347 ( 0.002 0.000 -0.094) 0.094 6.712 ( -0.104 0.000 0.406) 0.419 6.712 ( 0.104 0.000 0.406) 0.419 6.721 ( -0.123 0.000 -0.435) 0.452 6.721 ( 0.123 0.000 -0.435) 0.452 7.067 ( -0.051 0.000 0.911) 0.913 7.067 ( 0.051 0.000 0.911) 0.913 7.081 ( -0.084 0.000 -0.433) 0.442 7.081 ( 0.084 0.000 -0.433) 0.442 7.440 ( -0.343 0.000 0.380) 0.512 7.440 ( 0.343 0.000 0.380) 0.512 7.450 ( -0.327 0.000 -0.583) 0.669 7.450 ( 0.327 0.000 -0.583) 0.669 8.105 ( -0.296 0.000 0.568) 0.640 8.105 ( 0.296 0.000 0.568) 0.640 8.116 ( -0.228 0.000 -0.511) 0.559 8.116 ( 0.228 0.000 -0.511) 0.559 8.313 ( -0.807 0.000 0.479) 0.939 8.313 ( 0.807 0.000 0.479) 0.939 8.322 ( -1.086 0.000 -0.376) 1.149 8.322 ( 1.086 0.000 -0.376) 1.149 8.512 ( -0.056 0.000 0.729) 0.731 8.512 ( 0.056 0.000 0.729) 0.731 8.530 ( -0.252 0.000 -1.018) 1.049 8.530 ( 0.252 0.000 -1.018) 1.049 8.766 ( -0.724 0.000 0.774) 1.060 8.766 ( 0.724 0.000 0.774) 1.060 8.781 ( -0.994 0.000 -0.707) 1.220 8.781 ( 0.994 0.000 -0.707) 1.220 9.381 ( -1.340 0.000 2.725) 3.037 9.381 ( 1.340 0.000 2.725) 3.037 9.426 ( -2.142 0.000 -1.782) 2.786 9.426 ( 2.142 0.000 -1.782) 2.786 9.708 ( -1.373 0.000 0.135) 1.380 9.708 ( 1.373 0.000 0.135) 1.380 9.713 ( -1.297 0.000 -0.378) 1.350 9.713 ( 1.297 0.000 -0.378) 1.350 10.047 ( -1.016 0.000 1.885) 2.142 10.047 ( 1.016 0.000 1.885) 2.142 10.076 ( -1.863 0.000 -0.959) 2.095 10.076 ( 1.863 0.000 -0.959) 2.095 10.319 ( -2.098 0.000 1.498) 2.578 10.319 ( 2.098 0.000 1.498) 2.578 10.358 ( -0.447 0.000 -2.314) 2.357 10.358 ( 0.447 0.000 -2.314) 2.357 13.168 ( -0.175 0.000 6.180) 6.182 13.168 ( 0.175 0.000 6.180) 6.182 13.289 ( -0.853 0.000 -5.772) 5.835 13.289 ( 0.853 0.000 -5.772) 5.835 13.698 ( -1.020 0.000 2.481) 2.683 13.698 ( 1.020 0.000 2.481) 2.683 13.754 ( -0.065 0.000 -3.072) 3.073 13.754 ( 0.065 0.000 -3.072) 3.073 14.648 ( -0.734 0.000 0.775) 1.067 14.648 ( 0.734 0.000 0.775) 1.067 14.664 ( -0.275 0.000 -0.767) 0.815 14.664 ( 0.275 0.000 -0.767) 0.815 14.769 ( -0.614 0.000 0.746) 0.966 14.769 ( 0.614 0.000 0.746) 0.966 14.789 ( -0.803 0.000 -1.239) 1.477 14.789 ( 0.803 0.000 -1.239) 1.477 15.078 ( -0.034 0.000 0.901) 0.902 15.078 ( 0.034 0.000 0.901) 0.902 15.094 ( -0.353 0.000 -0.693) 0.778 15.094 ( 0.353 0.000 -0.693) 0.778 15.487 ( -0.181 0.000 1.056) 1.072 15.487 ( 0.181 0.000 1.056) 1.072 15.506 ( -0.683 0.000 -0.835) 1.078 15.506 ( 0.683 0.000 -0.835) 1.078 ======================= Grid point 40 (16/24) ======================= q-point: ( 0.00 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 0.000 7.057 10.921) 13.003 0.472 ( 0.000 5.633 10.605) 12.008 0.583 ( 0.000 2.598 -4.865) 5.515 0.668 ( 0.000 3.962 -0.921) 4.068 0.793 ( 0.000 -3.101 -1.914) 3.644 0.821 ( 0.000 10.000 -2.311) 10.264 0.946 ( 0.000 -0.972 1.201) 1.545 0.955 ( 0.000 4.383 1.580) 4.659 0.999 ( 0.000 2.612 -0.357) 2.636 1.057 ( 0.000 3.130 -0.303) 3.144 1.080 ( 0.000 -0.121 -0.285) 0.310 1.156 ( 0.000 3.267 -6.545) 7.315 1.203 ( 0.000 3.584 4.622) 5.849 1.246 ( 0.000 3.203 0.384) 3.226 1.285 ( 0.000 1.315 0.600) 1.446 1.301 ( 0.000 1.098 1.016) 1.496 1.368 ( 0.000 -0.224 -0.158) 0.275 1.387 ( 0.000 2.472 -2.168) 3.288 1.430 ( 0.000 3.878 -0.259) 3.887 1.480 ( 0.000 4.087 -0.971) 4.201 1.529 ( 0.000 -2.573 3.520) 4.360 1.564 ( 0.000 -3.997 0.242) 4.005 1.578 ( 0.000 -3.782 1.363) 4.020 1.609 ( 0.000 -4.028 0.141) 4.030 1.691 ( 0.000 -1.415 -2.918) 3.243 1.699 ( 0.000 -1.150 -0.454) 1.236 1.805 ( 0.000 -4.708 0.475) 4.732 1.825 ( 0.000 -0.770 -1.039) 1.293 1.865 ( 0.000 -4.998 -0.524) 5.025 1.882 ( 0.000 -1.142 -2.635) 2.872 1.918 ( 0.000 -4.216 0.983) 4.329 1.952 ( 0.000 -3.544 -2.271) 4.209 2.005 ( 0.000 -5.040 1.104) 5.159 2.041 ( 0.000 -3.996 -3.023) 5.010 2.106 ( 0.000 -0.103 1.336) 1.340 2.139 ( 0.000 1.262 -1.027) 1.627 2.194 ( 0.000 0.581 1.778) 1.871 2.213 ( 0.000 -0.756 -0.067) 0.758 2.263 ( 0.000 -2.893 2.435) 3.781 2.305 ( 0.000 -3.555 -2.074) 4.115 2.331 ( 0.000 2.677 3.000) 4.021 2.384 ( 0.000 0.577 -1.642) 1.741 2.397 ( 0.000 -3.264 5.523) 6.416 2.471 ( 0.000 -1.727 -2.211) 2.806 2.545 ( 0.000 -2.327 4.282) 4.873 2.550 ( 0.000 -1.467 1.185) 1.886 2.584 ( 0.000 -1.156 -1.731) 2.081 2.612 ( 0.000 -2.484 1.786) 3.059 2.645 ( 0.000 1.012 -2.593) 2.783 2.660 ( 0.000 0.843 -2.098) 2.261 2.704 ( 0.000 0.470 0.620) 0.778 2.708 ( 0.000 -1.323 0.059) 1.324 2.759 ( 0.000 -1.511 0.940) 1.779 2.770 ( 0.000 -0.494 0.075) 0.500 2.828 ( 0.000 0.051 -0.191) 0.198 2.837 ( 0.000 2.738 -1.076) 2.941 2.895 ( 0.000 2.355 -1.186) 2.637 2.897 ( 0.000 4.538 -0.436) 4.558 2.937 ( 0.000 0.860 3.468) 3.573 2.981 ( 0.000 1.591 0.882) 1.819 2.999 ( 0.000 -1.178 0.568) 1.308 3.003 ( 0.000 2.436 -0.105) 2.438 3.030 ( 0.000 -1.648 0.841) 1.850 3.073 ( 0.000 1.553 -3.707) 4.019 3.107 ( 0.000 1.615 -0.307) 1.644 3.140 ( 0.000 1.637 -4.341) 4.640 3.170 ( 0.000 2.471 0.942) 2.644 3.210 ( 0.000 1.794 -3.158) 3.632 3.279 ( 0.000 0.606 1.464) 1.585 3.300 ( 0.000 -0.666 -0.582) 0.884 3.335 ( 0.000 -1.833 1.080) 2.127 3.353 ( 0.000 1.399 2.345) 2.731 3.364 ( 0.000 -1.371 -0.546) 1.476 3.407 ( 0.000 -1.390 -1.300) 1.903 3.409 ( 0.000 -0.269 1.721) 1.742 3.430 ( 0.000 2.110 -1.572) 2.631 3.473 ( 0.000 -2.284 2.878) 3.674 3.516 ( 0.000 -0.463 -0.855) 0.972 3.530 ( 0.000 -1.143 0.469) 1.235 3.562 ( 0.000 0.493 0.450) 0.667 3.584 ( 0.000 -0.478 -0.132) 0.496 3.630 ( 0.000 1.559 -2.894) 3.287 3.658 ( 0.000 0.182 0.720) 0.742 3.671 ( 0.000 0.329 2.878) 2.896 3.689 ( 0.000 -0.342 -0.403) 0.529 3.717 ( 0.000 -1.208 -1.223) 1.719 3.802 ( 0.000 2.023 1.157) 2.330 3.805 ( 0.000 0.827 0.983) 1.285 3.892 ( 0.000 -0.065 0.774) 0.777 3.918 ( 0.000 -0.567 -2.694) 2.754 3.997 ( 0.000 0.719 -1.085) 1.301 3.998 ( 0.000 1.607 -1.274) 2.051 4.031 ( 0.000 -0.257 -0.162) 0.304 4.043 ( 0.000 -1.651 -0.306) 1.679 4.088 ( 0.000 0.319 -0.041) 0.322 4.098 ( 0.000 -0.010 -0.829) 0.829 4.135 ( 0.000 -0.599 2.462) 2.533 4.157 ( 0.000 -0.951 0.408) 1.035 4.238 ( 0.000 -0.767 0.241) 0.804 4.254 ( 0.000 0.816 -1.866) 2.036 4.319 ( 0.000 0.209 1.435) 1.450 4.335 ( 0.000 -0.168 0.010) 0.168 4.354 ( 0.000 -2.146 -0.051) 2.147 4.373 ( 0.000 -0.284 -2.371) 2.388 4.560 ( 0.000 -1.385 1.416) 1.981 4.587 ( 0.000 -1.931 -1.131) 2.238 4.610 ( 0.000 -0.212 1.885) 1.897 4.659 ( 0.000 -0.157 -2.808) 2.812 4.688 ( 0.000 0.746 1.025) 1.268 4.713 ( 0.000 0.589 -1.466) 1.580 4.772 ( 0.000 1.423 0.108) 1.427 4.772 ( 0.000 0.823 0.269) 0.866 4.815 ( 0.000 0.524 1.095) 1.214 4.820 ( 0.000 -0.377 1.093) 1.156 4.835 ( 0.000 0.184 0.304) 0.355 4.855 ( 0.000 -0.092 -1.353) 1.356 4.878 ( 0.000 -0.919 1.345) 1.629 4.903 ( 0.000 0.206 1.282) 1.299 4.908 ( 0.000 -1.136 -1.324) 1.745 4.932 ( 0.000 -0.210 -1.514) 1.529 4.987 ( 0.000 -0.448 1.201) 1.282 5.005 ( 0.000 -0.559 -0.607) 0.825 5.048 ( 0.000 -0.028 0.015) 0.032 5.056 ( 0.000 0.290 -0.918) 0.963 5.145 ( 0.000 0.261 1.265) 1.292 5.147 ( 0.000 0.517 0.822) 0.971 5.178 ( 0.000 1.412 0.131) 1.418 5.188 ( 0.000 1.234 -0.398) 1.297 5.247 ( 0.000 0.075 0.393) 0.400 5.254 ( 0.000 0.203 -0.251) 0.322 5.289 ( 0.000 -0.498 0.097) 0.507 5.295 ( 0.000 -0.547 -0.409) 0.683 6.340 ( 0.000 -0.368 0.057) 0.373 6.341 ( 0.000 -0.357 0.003) 0.357 6.350 ( 0.000 0.050 0.067) 0.084 6.351 ( 0.000 0.103 -0.080) 0.131 6.716 ( 0.000 0.550 0.287) 0.620 6.722 ( 0.000 0.468 -0.322) 0.568 6.730 ( 0.000 1.162 0.283) 1.196 6.736 ( 0.000 1.074 -0.336) 1.126 7.066 ( 0.000 -0.584 1.014) 1.170 7.073 ( 0.000 -0.215 0.331) 0.395 7.075 ( 0.000 -0.160 -0.137) 0.211 7.082 ( 0.000 -0.119 -0.441) 0.457 7.428 ( 0.000 -0.490 0.436) 0.656 7.437 ( 0.000 -0.348 -0.549) 0.650 7.451 ( 0.000 -0.225 -0.013) 0.226 7.452 ( 0.000 -0.383 -0.054) 0.387 8.104 ( 0.000 0.384 0.552) 0.672 8.114 ( 0.000 0.081 -0.180) 0.198 8.118 ( 0.000 0.330 0.087) 0.341 8.124 ( 0.000 0.075 -0.341) 0.349 8.269 ( 0.000 -0.913 0.114) 0.920 8.271 ( 0.000 -0.841 -0.121) 0.850 8.326 ( 0.000 -0.806 0.338) 0.874 8.333 ( 0.000 -0.993 -0.366) 1.058 8.510 ( 0.000 -0.159 0.001) 0.159 8.511 ( 0.000 -0.012 -0.070) 0.071 8.532 ( 0.000 0.987 0.301) 1.032 8.538 ( 0.000 1.072 -0.299) 1.113 8.747 ( 0.000 0.424 0.319) 0.531 8.753 ( 0.000 0.187 -0.295) 0.350 8.784 ( 0.000 -0.017 0.565) 0.566 8.799 ( 0.000 -0.228 -0.807) 0.839 9.354 ( 0.000 -0.216 0.723) 0.754 9.367 ( 0.000 -0.761 -0.461) 0.889 9.413 ( 0.000 -3.453 3.119) 4.654 9.451 ( 0.000 -2.365 -1.203) 2.654 9.674 ( 0.000 -0.266 0.416) 0.493 9.685 ( 0.000 0.004 -0.718) 0.718 9.752 ( 0.000 0.491 0.145) 0.511 9.756 ( 0.000 0.355 -0.215) 0.415 10.041 ( 0.000 0.550 0.253) 0.605 10.042 ( 0.000 0.734 0.328) 0.804 10.144 ( 0.000 0.766 0.040) 0.767 10.150 ( 0.000 1.727 -0.394) 1.771 10.260 ( 0.000 0.259 0.661) 0.709 10.263 ( 0.000 0.353 0.135) 0.378 10.365 ( 0.000 0.187 0.481) 0.516 10.378 ( 0.000 -0.064 -0.867) 0.870 13.173 ( 0.000 -0.260 4.215) 4.223 13.189 ( 0.000 -3.896 5.654) 6.866 13.359 ( 0.000 -2.588 -2.963) 3.934 13.373 ( 0.000 -1.318 -7.207) 7.327 13.548 ( 0.000 0.003 1.765) 1.765 13.575 ( 0.000 1.264 -0.857) 1.528 13.748 ( 0.000 -0.051 2.187) 2.188 13.773 ( 0.000 1.132 -0.715) 1.339 14.624 ( 0.000 -0.970 0.756) 1.230 14.633 ( 0.000 -0.917 -0.304) 0.966 14.671 ( 0.000 -0.448 0.470) 0.650 14.680 ( 0.000 -0.683 -0.302) 0.747 14.762 ( 0.000 0.595 0.389) 0.711 14.780 ( 0.000 1.076 -0.706) 1.287 14.791 ( 0.000 1.870 -1.655) 2.497 14.795 ( 0.000 1.255 -0.539) 1.366 15.077 ( 0.000 -0.082 0.341) 0.351 15.079 ( 0.000 -0.399 0.492) 0.633 15.096 ( 0.000 -0.345 0.100) 0.359 15.100 ( 0.000 -0.409 -0.346) 0.535 15.479 ( 0.000 -0.853 0.312) 0.908 15.483 ( 0.000 -0.793 -0.188) 0.815 15.491 ( 0.000 -2.043 1.216) 2.378 15.504 ( 0.000 -1.581 -0.292) 1.608 ======================= Grid point 41 (17/24) ======================= q-point: ( 0.25 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 6.488 3.489 5.546) 9.221 0.534 ( 7.101 6.222 9.613) 13.474 0.590 ( 2.418 -0.660 -7.344) 7.760 0.701 ( 1.595 1.863 -4.726) 5.325 0.785 ( -1.918 -0.998 -0.956) 2.364 0.852 ( -1.530 1.581 -3.641) 4.254 0.920 ( 2.021 6.628 2.892) 7.509 0.967 ( -1.609 1.435 -2.572) 3.356 1.003 ( -1.407 4.172 0.316) 4.414 1.026 ( -2.531 0.409 -1.359) 2.902 1.081 ( 2.053 3.791 3.855) 5.783 1.149 ( -4.089 1.288 -0.652) 4.336 1.183 ( -1.260 3.111 0.695) 3.428 1.207 ( 1.084 3.277 0.194) 3.457 1.270 ( -0.470 1.933 2.474) 3.175 1.311 ( -1.847 1.759 0.034) 2.551 1.327 ( -2.093 0.864 0.993) 2.473 1.382 ( 1.823 2.873 -2.452) 4.194 1.461 ( 3.105 1.978 1.794) 4.096 1.501 ( 0.731 1.005 -0.561) 1.364 1.526 ( -0.696 -3.667 1.340) 3.965 1.568 ( 0.103 -3.480 -0.100) 3.483 1.574 ( 0.476 -1.689 0.530) 1.833 1.627 ( 0.103 -2.422 -0.903) 2.587 1.675 ( -0.682 -2.680 0.630) 2.836 1.709 ( 0.355 -2.934 -1.165) 3.177 1.769 ( -2.127 -2.064 0.248) 2.974 1.809 ( -1.955 0.930 -3.056) 3.746 1.856 ( -0.215 -1.913 1.068) 2.201 1.870 ( -1.511 -3.000 -0.110) 3.361 1.933 ( 2.263 -3.986 0.670) 4.632 1.960 ( -0.649 -3.560 -0.086) 3.620 2.003 ( 0.756 -4.829 -0.231) 4.893 2.032 ( -0.683 -5.111 -2.492) 5.727 2.080 ( -2.841 0.246 2.632) 3.881 2.128 ( -1.352 1.744 -0.968) 2.410 2.186 ( -1.599 -2.646 3.077) 4.362 2.225 ( 1.121 0.565 0.077) 1.257 2.242 ( -0.302 0.674 2.068) 2.196 2.273 ( -1.079 -0.246 -1.442) 1.817 2.319 ( -1.565 -1.138 3.089) 3.645 2.355 ( -1.232 -0.907 0.237) 1.548 2.402 ( -2.283 0.817 -1.337) 2.769 2.454 ( 0.455 -1.400 -4.234) 4.483 2.514 ( -1.592 -2.089 3.133) 4.088 2.558 ( -0.721 -2.798 1.029) 3.067 2.599 ( 0.530 -0.339 -0.940) 1.131 2.618 ( -1.124 -1.348 -1.909) 2.593 2.647 ( 0.347 0.121 -1.663) 1.703 2.654 ( 2.286 -1.128 -1.746) 3.089 2.720 ( 0.472 0.324 1.148) 1.283 2.729 ( -0.171 0.513 -0.820) 0.982 2.780 ( 1.276 0.515 2.416) 2.781 2.804 ( 4.086 0.055 0.416) 4.107 2.848 ( 1.537 0.118 1.044) 1.862 2.869 ( 1.497 1.722 -0.801) 2.418 2.885 ( 0.787 0.531 0.420) 1.038 2.905 ( -1.399 0.704 0.013) 1.566 2.925 ( -0.540 2.561 -1.043) 2.817 2.954 ( -0.272 1.998 -1.175) 2.334 2.992 ( -0.090 -0.438 2.608) 2.646 3.022 ( 1.211 0.543 0.002) 1.327 3.063 ( 2.022 1.305 0.997) 2.605 3.082 ( 0.663 1.531 -1.341) 2.140 3.111 ( 0.037 1.958 0.181) 1.967 3.161 ( 1.477 1.098 -3.225) 3.713 3.174 ( 0.778 1.094 -0.884) 1.608 3.202 ( -0.776 1.423 -2.707) 3.156 3.284 ( 0.562 -0.291 1.681) 1.797 3.316 ( -1.366 -2.565 2.392) 3.764 3.325 ( 0.585 -1.394 -0.151) 1.520 3.357 ( 0.069 0.008 1.522) 1.524 3.375 ( 0.842 -2.457 -0.411) 2.629 3.400 ( -0.235 -0.595 -1.284) 1.435 3.413 ( -0.618 -0.098 1.363) 1.500 3.438 ( 1.371 0.335 0.125) 1.417 3.474 ( -0.023 -0.493 1.448) 1.530 3.502 ( -0.004 -0.634 -0.092) 0.641 3.527 ( -0.298 0.399 0.164) 0.525 3.550 ( -1.194 0.460 0.071) 1.282 3.581 ( -1.284 -0.745 -0.182) 1.496 3.622 ( -0.257 0.459 -3.373) 3.414 3.645 ( -0.931 0.618 1.682) 2.020 3.675 ( 1.008 1.939 -1.054) 2.426 3.710 ( 1.937 -0.407 0.534) 2.050 3.739 ( 1.309 -0.776 -1.049) 1.848 3.793 ( -0.598 1.514 1.388) 2.139 3.815 ( 1.349 0.776 0.670) 1.695 3.899 ( 0.664 -0.649 0.482) 1.046 3.946 ( 1.937 -0.127 -3.460) 3.967 3.987 ( -0.427 1.725 1.295) 2.199 3.997 ( -0.022 0.634 -0.847) 1.058 4.034 ( 0.431 -1.602 0.224) 1.675 4.054 ( 0.199 -0.830 -0.988) 1.305 4.082 ( -1.058 0.126 0.486) 1.171 4.107 ( 0.108 0.394 -2.028) 2.069 4.138 ( 0.645 -1.305 1.737) 2.267 4.151 ( 0.003 -0.845 0.665) 1.075 4.214 ( -2.981 -0.235 -0.242) 3.000 4.225 ( -1.630 -1.229 -0.724) 2.166 4.319 ( -0.086 -0.002 1.249) 1.252 4.329 ( -0.355 -0.358 0.923) 1.052 4.352 ( -0.726 -0.210 -1.201) 1.419 4.359 ( -0.108 -0.997 -1.401) 1.723 4.574 ( 1.000 -1.632 1.644) 2.524 4.593 ( 0.735 -1.251 0.061) 1.452 4.619 ( -0.092 -0.444 0.963) 1.065 4.640 ( -1.732 -0.382 -0.917) 1.997 4.693 ( 0.858 0.064 0.892) 1.239 4.722 ( 0.892 0.467 -1.873) 2.127 4.758 ( -0.766 0.483 0.541) 1.055 4.771 ( -0.310 1.055 -0.749) 1.330 4.816 ( -0.012 0.232 1.404) 1.423 4.826 ( 0.516 0.053 0.984) 1.113 4.838 ( 0.272 0.385 0.564) 0.735 4.856 ( -0.364 0.146 -0.506) 0.640 4.889 ( 0.971 -0.659 -0.123) 1.180 4.903 ( 0.261 -0.507 -0.577) 0.812 4.917 ( 0.384 -0.295 -0.345) 0.595 4.928 ( -0.358 -0.240 -1.021) 1.109 4.991 ( 0.602 0.179 0.820) 1.033 5.006 ( 0.303 -0.145 -0.765) 0.836 5.040 ( -0.887 0.179 0.006) 0.905 5.047 ( -0.985 0.737 -0.869) 1.506 5.137 ( -0.295 0.416 1.943) 2.009 5.149 ( -0.271 0.607 1.978) 2.087 5.172 ( -0.136 0.615 -1.039) 1.215 5.184 ( -0.482 0.916 -0.932) 1.393 5.253 ( 0.703 -0.073 0.605) 0.930 5.263 ( 0.777 0.047 -0.375) 0.864 5.284 ( -0.518 -0.454 0.268) 0.740 5.292 ( -0.328 -0.423 -0.483) 0.722 6.341 ( 0.125 -0.276 0.075) 0.312 6.342 ( 0.148 -0.256 0.008) 0.296 6.348 ( -0.147 0.019 0.079) 0.168 6.350 ( -0.143 0.056 -0.099) 0.183 6.717 ( 0.133 0.654 0.310) 0.736 6.723 ( 0.148 0.579 -0.272) 0.657 6.727 ( -0.236 1.063 0.267) 1.121 6.734 ( -0.212 0.984 -0.363) 1.070 7.065 ( -0.087 -0.361 1.145) 1.204 7.069 ( -0.232 -0.160 0.541) 0.610 7.078 ( 0.123 -0.136 -0.314) 0.364 7.081 ( -0.061 -0.111 -0.549) 0.563 7.430 ( 0.222 -0.431 0.408) 0.633 7.440 ( 0.251 -0.304 -0.584) 0.705 7.445 ( -0.411 -0.294 0.244) 0.561 7.452 ( -0.138 -0.292 -0.379) 0.498 8.104 ( 0.073 0.333 0.509) 0.612 8.114 ( -0.156 0.201 0.084) 0.268 8.115 ( -0.063 0.264 -0.063) 0.278 8.123 ( -0.201 0.140 -0.375) 0.448 8.281 ( 1.014 -1.070 0.138) 1.481 8.285 ( 1.273 -0.976 -0.186) 1.615 8.319 ( -0.629 -0.902 0.529) 1.220 8.329 ( -0.519 -0.935 -0.497) 1.180 8.511 ( 0.178 0.090 0.328) 0.383 8.517 ( 0.452 0.070 -0.131) 0.475 8.528 ( -0.247 0.710 0.257) 0.794 8.538 ( -0.138 0.670 -0.712) 0.987 8.753 ( 0.601 0.225 0.481) 0.802 8.762 ( 0.800 0.048 -0.332) 0.868 8.779 ( -0.432 0.011 0.638) 0.770 8.795 ( -0.459 -0.201 -0.845) 0.982 9.357 ( 0.401 -0.477 1.288) 1.430 9.380 ( 1.088 -0.970 -0.497) 1.540 9.395 ( -1.199 -1.908 2.726) 3.537 9.441 ( -1.175 -2.170 -1.691) 2.992 9.685 ( 1.079 -0.066 0.354) 1.137 9.694 ( 0.915 0.152 -0.532) 1.069 9.739 ( -1.223 0.512 0.091) 1.329 9.743 ( -1.190 0.469 -0.260) 1.305 10.044 ( 0.581 0.865 0.951) 1.411 10.055 ( 1.116 0.919 0.273) 1.471 10.106 ( -2.243 2.059 1.176) 3.264 10.131 ( -1.719 1.805 -1.063) 2.710 10.277 ( 2.047 0.459 1.291) 2.463 10.308 ( 2.427 -1.436 -1.741) 3.314 10.354 ( -1.183 0.137 0.573) 1.322 10.370 ( -0.820 -0.278 -1.097) 1.398 13.167 ( -0.558 -0.744 5.262) 5.344 13.178 ( -0.607 -1.137 6.228) 6.360 13.301 ( -2.458 0.394 -5.031) 5.614 13.341 ( -2.646 0.172 -6.825) 7.323 13.603 ( 3.347 -2.435 2.366) 4.768 13.646 ( 4.620 -1.733 -1.581) 5.181 13.740 ( -0.821 -0.489 1.902) 2.129 13.776 ( 0.060 0.523 -1.635) 1.718 14.628 ( 0.482 -0.737 0.770) 1.170 14.641 ( 0.574 -1.075 -0.549) 1.336 14.661 ( -0.916 -0.486 0.487) 1.145 14.670 ( -0.828 -0.619 -0.395) 1.106 14.766 ( 0.484 0.720 0.755) 1.150 14.782 ( -0.012 0.811 0.374) 0.893 14.789 ( 0.413 1.332 -0.930) 1.677 14.806 ( 0.282 0.993 -1.899) 2.161 15.075 ( -0.149 -0.220 0.631) 0.685 15.081 ( 0.077 -0.170 0.590) 0.619 15.089 ( -0.250 -0.020 -0.073) 0.262 15.100 ( -0.193 -0.304 -0.667) 0.759 15.478 ( -0.073 -0.840 0.530) 0.996 15.483 ( -0.318 -1.203 1.076) 1.645 15.487 ( 0.181 -0.915 -0.235) 0.962 15.502 ( -0.305 -1.566 -0.684) 1.736 ======================= Grid point 42 (18/24) ======================= q-point: (-0.50 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 0.000 -1.267 0.028) 1.267 0.604 ( 0.000 -1.261 -4.299) 4.480 0.685 ( -0.000 2.971 2.921) 4.167 0.738 ( 0.000 1.354 -3.145) 3.424 0.783 ( 0.000 2.895 5.697) 6.390 0.784 ( -0.000 3.646 0.355) 3.663 0.850 ( 0.000 2.716 -5.301) 5.956 0.921 ( 0.000 2.041 -5.269) 5.650 0.989 ( 0.000 2.899 0.028) 2.899 1.049 ( 0.000 0.628 -3.340) 3.399 1.078 ( 0.000 0.951 0.544) 1.096 1.093 ( 0.000 2.700 -1.181) 2.947 1.211 ( 0.000 3.892 2.064) 4.405 1.244 ( -0.000 2.342 2.200) 3.213 1.247 ( 0.000 1.257 -1.382) 1.868 1.260 ( 0.000 1.174 0.871) 1.462 1.385 ( 0.000 2.363 7.265) 7.640 1.401 ( -0.000 3.432 4.934) 6.010 1.451 ( 0.000 0.721 -0.384) 0.817 1.502 ( 0.000 0.890 -2.915) 3.048 1.538 ( 0.000 -1.221 2.446) 2.734 1.558 ( 0.000 -4.613 1.216) 4.770 1.590 ( 0.000 -1.450 -1.536) 2.112 1.609 ( 0.000 -2.505 -1.327) 2.835 1.680 ( 0.000 -3.272 0.112) 3.274 1.722 ( 0.000 -0.331 1.279) 1.321 1.730 ( 0.000 -3.458 -3.486) 4.910 1.782 ( 0.000 0.573 -2.069) 2.147 1.847 ( 0.000 -2.802 1.238) 3.063 1.880 ( 0.000 0.028 -1.792) 1.792 1.935 ( 0.000 -4.273 4.007) 5.858 1.979 ( 0.000 -4.129 2.270) 4.712 1.982 ( -0.000 -3.889 -0.431) 3.913 2.039 ( 0.000 0.818 4.656) 4.727 2.041 ( -0.000 -5.755 -3.828) 6.912 2.101 ( 0.000 1.879 -1.633) 2.490 2.174 ( 0.000 -2.922 3.628) 4.659 2.230 ( 0.000 1.619 1.418) 2.152 2.259 ( -0.000 -0.449 -1.441) 1.510 2.261 ( 0.000 2.137 0.355) 2.166 2.316 ( 0.000 -1.577 -1.258) 2.018 2.335 ( 0.000 -1.045 4.124) 4.254 2.357 ( 0.000 0.979 -1.961) 2.192 2.460 ( 0.000 1.896 -7.529) 7.764 2.505 ( 0.000 -5.182 4.071) 6.590 2.567 ( 0.000 -1.044 -0.558) 1.183 2.576 ( -0.000 -4.040 -2.973) 5.016 2.601 ( 0.000 0.139 -4.096) 4.099 2.669 ( 0.000 -0.579 -1.438) 1.550 2.684 ( 0.000 0.550 -2.076) 2.148 2.703 ( 0.000 2.252 1.772) 2.866 2.735 ( 0.000 1.411 -0.864) 1.654 2.803 ( 0.000 -2.324 4.561) 5.119 2.827 ( 0.000 2.865 2.152) 3.583 2.865 ( 0.000 1.788 -0.799) 1.959 2.877 ( 0.000 1.024 -2.276) 2.495 2.903 ( 0.000 -0.025 1.886) 1.886 2.908 ( 0.000 -0.195 0.674) 0.702 2.927 ( 0.000 1.188 -0.888) 1.483 2.935 ( -0.000 -0.666 -0.334) 0.745 2.993 ( 0.000 0.080 1.573) 1.575 3.048 ( 0.000 0.806 -2.803) 2.917 3.061 ( 0.000 3.720 2.354) 4.403 3.101 ( 0.000 4.242 1.027) 4.364 3.129 ( 0.000 -1.651 -1.163) 2.019 3.167 ( 0.000 0.650 1.868) 1.978 3.181 ( 0.000 0.826 -4.840) 4.910 3.207 ( 0.000 0.410 -1.857) 1.902 3.275 ( 0.000 -0.323 2.999) 3.017 3.313 ( 0.000 -1.366 4.749) 4.941 3.330 ( 0.000 -2.375 -1.236) 2.678 3.341 ( 0.000 -1.922 4.112) 4.539 3.373 ( 0.000 -2.254 0.121) 2.257 3.396 ( 0.000 0.273 0.437) 0.515 3.425 ( 0.000 -1.758 -2.715) 3.234 3.442 ( 0.000 0.283 -4.777) 4.785 3.467 ( 0.000 -0.921 2.464) 2.630 3.512 ( 0.000 -0.178 2.067) 2.074 3.520 ( 0.000 0.294 -1.471) 1.501 3.539 ( 0.000 1.582 0.084) 1.585 3.580 ( 0.000 -0.965 -0.109) 0.971 3.619 ( 0.000 0.412 -3.715) 3.738 3.621 ( -0.000 0.909 3.175) 3.302 3.693 ( 0.000 3.021 -2.610) 3.992 3.733 ( 0.000 0.290 1.284) 1.316 3.764 ( 0.000 1.175 3.351) 3.551 3.774 ( 0.000 -1.518 -2.721) 3.116 3.838 ( 0.000 0.644 -2.824) 2.897 3.911 ( 0.000 -0.771 1.771) 1.932 3.970 ( 0.000 0.625 -4.148) 4.195 3.980 ( 0.000 0.895 2.428) 2.588 4.002 ( 0.000 -0.524 0.219) 0.567 4.037 ( 0.000 -1.765 -0.300) 1.790 4.061 ( 0.000 -0.238 1.165) 1.190 4.070 ( 0.000 1.573 -2.936) 3.331 4.073 ( -0.000 -0.118 -0.495) 0.509 4.159 ( 0.000 -1.800 1.825) 2.563 4.163 ( -0.000 -1.364 2.148) 2.544 4.182 ( 0.000 -1.251 -0.675) 1.421 4.193 ( 0.000 -0.731 -0.942) 1.192 4.321 ( -0.000 0.094 1.320) 1.323 4.322 ( 0.000 -0.280 1.499) 1.525 4.348 ( 0.000 -0.384 -1.430) 1.480 4.357 ( 0.000 -0.653 -1.754) 1.872 4.598 ( -0.000 -1.187 1.202) 1.689 4.602 ( 0.000 -0.744 1.154) 1.373 4.609 ( -0.000 -0.495 0.457) 0.674 4.610 ( 0.000 -0.790 0.519) 0.946 4.711 ( 0.000 -0.692 0.159) 0.710 4.733 ( 0.000 0.412 -1.951) 1.994 4.746 ( 0.000 0.235 1.051) 1.076 4.768 ( 0.000 0.934 -1.024) 1.386 4.814 ( 0.000 -0.091 1.911) 1.913 4.834 ( 0.000 -0.035 0.980) 0.980 4.842 ( 0.000 0.372 0.454) 0.586 4.847 ( 0.000 0.621 -0.284) 0.682 4.903 ( 0.000 -1.122 -1.233) 1.667 4.907 ( 0.000 -0.408 -0.963) 1.046 4.914 ( 0.000 -0.004 -0.020) 0.021 4.925 ( 0.000 -0.109 -0.862) 0.869 5.012 ( -0.000 0.376 -0.015) 0.377 5.015 ( 0.000 1.043 0.591) 1.199 5.020 ( 0.000 0.534 -1.000) 1.134 5.028 ( 0.000 1.023 -0.598) 1.185 5.135 ( 0.000 0.263 2.340) 2.354 5.144 ( 0.000 0.554 2.113) 2.185 5.175 ( -0.000 0.154 -1.666) 1.673 5.176 ( 0.000 0.331 -1.200) 1.245 5.269 ( -0.649 -0.374 0.538) 0.922 5.269 ( 0.649 -0.338 0.757) 1.053 5.279 ( 0.000 -0.272 -0.583) 0.643 5.284 ( 0.000 -0.086 -0.570) 0.576 6.344 ( 0.000 -0.089 0.111) 0.142 6.344 ( -0.000 -0.083 0.174) 0.193 6.346 ( 0.000 -0.103 -0.108) 0.149 6.347 ( 0.000 -0.086 -0.102) 0.134 6.720 ( 0.000 0.851 0.336) 0.915 6.722 ( 0.000 0.905 0.375) 0.980 6.728 ( 0.000 0.741 -0.400) 0.842 6.729 ( -0.000 0.796 -0.360) 0.874 7.065 ( 0.000 -0.188 0.933) 0.952 7.066 ( -0.000 -0.197 0.909) 0.930 7.080 ( 0.000 -0.108 -0.507) 0.519 7.080 ( -0.000 -0.100 -0.542) 0.551 7.435 ( 0.000 -0.401 0.364) 0.542 7.438 ( 0.000 -0.290 0.445) 0.532 7.445 ( 0.000 -0.328 -0.679) 0.755 7.448 ( 0.000 -0.228 -0.552) 0.597 8.107 ( -0.000 0.301 0.467) 0.555 8.109 ( 0.000 0.345 0.555) 0.653 8.117 ( 0.000 0.183 -0.465) 0.499 8.119 ( 0.000 0.203 -0.407) 0.455 8.298 ( 0.000 -1.121 0.322) 1.166 8.307 ( -0.011 -1.073 -0.559) 1.210 8.307 ( 0.011 -0.986 0.633) 1.172 8.316 ( 0.000 -0.920 -0.293) 0.965 8.517 ( 0.000 0.434 0.659) 0.789 8.517 ( 0.000 0.463 0.641) 0.791 8.531 ( 0.000 0.233 -0.788) 0.822 8.532 ( -0.000 0.201 -0.826) 0.850 8.764 ( 0.000 -0.130 0.697) 0.708 8.768 ( 0.000 0.061 0.833) 0.835 8.779 ( 0.000 -0.118 -0.823) 0.832 8.783 ( 0.000 0.012 -0.656) 0.656 9.367 ( 0.000 -1.023 2.266) 2.486 9.373 ( 0.000 -0.936 2.461) 2.633 9.408 ( 0.000 -1.432 -1.781) 2.285 9.414 ( -0.000 -1.363 -1.598) 2.100 9.711 ( 0.000 0.279 0.266) 0.385 9.711 ( -0.000 0.318 0.195) 0.373 9.717 ( 0.000 0.461 -0.399) 0.610 9.718 ( -0.000 0.359 -0.413) 0.548 10.059 ( -0.000 1.278 2.120) 2.476 10.064 ( 0.000 1.337 1.909) 2.331 10.095 ( 0.000 1.734 -1.314) 2.175 10.098 ( 0.000 1.881 -1.588) 2.462 10.314 ( -0.000 -0.138 0.902) 0.913 10.324 ( 0.000 0.209 1.380) 1.395 10.340 ( 0.000 -1.020 -1.702) 1.984 10.354 ( 0.000 -0.695 -1.481) 1.636 13.162 ( 0.000 -0.203 5.558) 5.562 13.172 ( 0.000 -0.012 6.606) 6.606 13.280 ( 0.000 -0.057 -6.412) 6.412 13.313 ( 0.000 1.124 -7.147) 7.235 13.636 ( 0.000 -3.373 3.114) 4.591 13.709 ( 0.000 -1.509 -4.080) 4.351 13.715 ( 0.000 -0.655 4.199) 4.250 13.775 ( 0.000 -0.334 -1.815) 1.845 14.639 ( -0.000 -0.653 0.523) 0.836 14.644 ( 0.000 -0.517 0.734) 0.897 14.651 ( 0.000 -0.914 -0.646) 1.119 14.657 ( 0.000 -0.785 -0.479) 0.919 14.777 ( 0.000 0.665 0.993) 1.196 14.777 ( 0.000 0.637 0.947) 1.141 14.801 ( 0.000 0.911 -1.428) 1.694 14.802 ( -0.000 1.022 -1.557) 1.862 15.073 ( 0.000 -0.190 0.746) 0.769 15.081 ( 0.000 0.071 0.949) 0.951 15.088 ( 0.000 -0.244 -0.788) 0.825 15.096 ( 0.000 0.006 -0.587) 0.587 15.477 ( 0.000 -0.903 0.852) 1.241 15.479 ( 0.000 -0.861 0.922) 1.262 15.493 ( 0.000 -1.162 -0.733) 1.374 15.495 ( -0.000 -1.111 -0.672) 1.299 ======================= Grid point 45 (19/24) ======================= q-point: ( 0.00 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 0.000 0.151 6.314) 6.316 0.539 ( 0.000 9.198 6.173) 11.078 0.683 ( 0.000 4.192 -2.676) 4.973 0.706 ( 0.000 1.454 -8.214) 8.342 0.798 ( 0.000 4.431 7.010) 8.293 0.915 ( 0.000 -3.521 -2.681) 4.425 0.939 ( 0.000 0.454 -0.158) 0.480 0.966 ( 0.000 1.546 -2.006) 2.533 1.052 ( 0.000 3.131 -3.560) 4.741 1.078 ( 0.000 0.109 -2.642) 2.645 1.163 ( 0.000 0.532 2.925) 2.973 1.206 ( 0.000 1.331 -0.823) 1.564 1.265 ( 0.000 -2.673 2.188) 3.455 1.288 ( 0.000 -4.147 -2.026) 4.615 1.315 ( 0.000 9.879 4.052) 10.677 1.329 ( 0.000 4.302 2.969) 5.227 1.405 ( 0.000 3.311 0.156) 3.314 1.413 ( 0.000 -2.364 1.220) 2.660 1.442 ( 0.000 0.726 -1.256) 1.451 1.479 ( 0.000 -3.612 0.924) 3.729 1.488 ( 0.000 0.037 2.352) 2.353 1.514 ( 0.000 -3.217 -2.672) 4.182 1.592 ( 0.000 2.519 -1.307) 2.838 1.593 ( 0.000 3.884 -0.575) 3.926 1.643 ( 0.000 -3.344 1.343) 3.604 1.675 ( 0.000 0.491 -1.504) 1.582 1.722 ( 0.000 -0.728 2.847) 2.939 1.812 ( 0.000 -0.787 -3.901) 3.980 1.812 ( 0.000 -2.355 2.002) 3.091 1.850 ( 0.000 -0.295 -0.334) 0.446 1.893 ( 0.000 -2.888 -1.785) 3.396 1.894 ( 0.000 -1.336 -4.282) 4.485 1.917 ( 0.000 -3.722 3.425) 5.058 1.973 ( 0.000 -5.531 -1.477) 5.725 2.040 ( 0.000 -1.873 -2.216) 2.902 2.053 ( 0.000 -6.510 -2.335) 6.916 2.177 ( 0.000 1.487 0.583) 1.598 2.195 ( 0.000 -0.071 -1.215) 1.218 2.284 ( 0.000 -0.031 2.515) 2.515 2.295 ( 0.000 1.086 4.342) 4.476 2.340 ( 0.000 -0.908 2.588) 2.743 2.416 ( 0.000 2.514 0.931) 2.681 2.422 ( 0.000 2.774 -1.454) 3.132 2.455 ( 0.000 0.189 -2.635) 2.642 2.514 ( 0.000 -1.094 1.599) 1.937 2.521 ( 0.000 -0.965 1.645) 1.907 2.571 ( 0.000 -1.615 0.864) 1.831 2.595 ( 0.000 1.371 -0.364) 1.418 2.636 ( 0.000 -0.946 -0.889) 1.298 2.639 ( 0.000 -1.281 -2.220) 2.563 2.691 ( 0.000 -0.550 -0.138) 0.567 2.700 ( 0.000 -1.302 -1.416) 1.924 2.744 ( 0.000 0.202 -1.195) 1.212 2.761 ( 0.000 1.751 0.248) 1.768 2.860 ( 0.000 -0.842 -1.629) 1.834 2.867 ( 0.000 -0.416 -1.857) 1.902 2.886 ( 0.000 0.330 4.312) 4.324 2.907 ( 0.000 -2.996 0.853) 3.115 2.926 ( 0.000 -3.088 0.589) 3.144 2.964 ( 0.000 1.289 0.087) 1.292 3.024 ( 0.000 1.932 0.063) 1.933 3.029 ( 0.000 0.334 -0.213) 0.396 3.065 ( 0.000 2.035 -1.265) 2.396 3.094 ( 0.000 0.913 -2.922) 3.061 3.171 ( 0.000 2.443 0.921) 2.611 3.192 ( 0.000 2.822 -1.411) 3.155 3.199 ( 0.000 0.970 0.368) 1.037 3.223 ( 0.000 0.260 -0.733) 0.777 3.275 ( 0.000 -2.496 -0.429) 2.533 3.279 ( 0.000 -0.361 0.475) 0.597 3.304 ( 0.000 -1.831 2.383) 3.005 3.339 ( 0.000 -0.874 1.591) 1.815 3.369 ( 0.000 -0.707 2.080) 2.196 3.378 ( 0.000 -0.161 0.901) 0.916 3.397 ( 0.000 0.227 0.231) 0.324 3.453 ( 0.000 0.106 -0.519) 0.530 3.469 ( 0.000 1.265 2.992) 3.248 3.470 ( 0.000 -1.284 -2.235) 2.577 3.542 ( 0.000 -1.858 0.447) 1.911 3.559 ( 0.000 1.482 0.603) 1.600 3.609 ( 0.000 2.469 1.853) 3.087 3.611 ( 0.000 -2.436 -0.291) 2.453 3.658 ( 0.000 1.312 0.988) 1.643 3.685 ( 0.000 2.467 -2.479) 3.497 3.718 ( 0.000 1.067 -2.506) 2.724 3.723 ( 0.000 0.811 -2.499) 2.627 3.817 ( 0.000 -0.013 1.216) 1.216 3.838 ( 0.000 0.747 -0.804) 1.098 3.903 ( 0.000 1.295 0.735) 1.489 3.906 ( 0.000 -0.375 -0.649) 0.749 3.979 ( 0.000 -1.792 0.087) 1.794 3.986 ( 0.000 -2.437 -0.211) 2.446 4.017 ( 0.000 -1.454 0.306) 1.486 4.028 ( 0.000 -0.457 -0.720) 0.852 4.077 ( 0.000 -1.018 0.379) 1.086 4.082 ( 0.000 -1.377 -0.183) 1.389 4.133 ( 0.000 0.195 1.616) 1.628 4.134 ( 0.000 -1.234 1.153) 1.689 4.211 ( 0.000 -1.591 0.922) 1.839 4.266 ( 0.000 0.559 -4.346) 4.382 4.310 ( 0.000 -0.734 1.645) 1.801 4.330 ( 0.000 -0.590 0.835) 1.022 4.335 ( 0.000 0.019 -0.817) 0.817 4.359 ( 0.000 -0.775 -1.781) 1.943 4.539 ( 0.000 -0.763 1.184) 1.409 4.558 ( 0.000 -1.279 -0.761) 1.488 4.610 ( 0.000 0.252 1.958) 1.974 4.658 ( 0.000 0.168 -2.651) 2.656 4.708 ( 0.000 1.326 0.805) 1.552 4.729 ( 0.000 1.050 -1.343) 1.705 4.774 ( 0.000 -0.413 0.838) 0.934 4.782 ( 0.000 -0.413 -0.147) 0.439 4.810 ( 0.000 -0.550 1.934) 2.011 4.822 ( 0.000 0.189 0.779) 0.802 4.844 ( 0.000 0.566 0.739) 0.931 4.856 ( 0.000 0.140 -1.129) 1.138 4.859 ( 0.000 -0.986 0.636) 1.174 4.884 ( 0.000 -1.279 -1.103) 1.689 4.901 ( 0.000 -0.570 0.859) 1.031 4.922 ( 0.000 -0.847 -1.184) 1.456 4.977 ( 0.000 -0.209 0.824) 0.850 4.989 ( 0.000 -0.760 -0.377) 0.849 5.049 ( 0.000 -0.068 0.198) 0.209 5.067 ( 0.000 0.502 -1.774) 1.844 5.160 ( 0.000 1.376 1.548) 2.071 5.172 ( 0.000 1.582 -0.005) 1.582 5.206 ( 0.000 1.083 0.501) 1.193 5.217 ( 0.000 1.700 -0.436) 1.755 5.250 ( 0.000 0.179 0.445) 0.480 5.259 ( 0.000 0.249 -0.355) 0.433 5.278 ( 0.000 -0.554 0.008) 0.554 5.284 ( 0.000 -0.436 -0.437) 0.617 6.334 ( 0.000 -0.300 0.031) 0.302 6.334 ( 0.000 -0.224 0.015) 0.225 6.350 ( 0.000 -0.024 0.060) 0.065 6.352 ( 0.000 -0.026 -0.123) 0.125 6.730 ( 0.000 0.840 0.187) 0.860 6.734 ( 0.000 0.704 -0.185) 0.728 6.755 ( 0.000 1.284 0.172) 1.295 6.758 ( 0.000 1.135 -0.195) 1.151 7.059 ( 0.000 -0.253 1.018) 1.049 7.069 ( 0.000 -0.194 0.402) 0.446 7.072 ( 0.000 -0.115 -0.348) 0.367 7.079 ( 0.000 -0.155 -0.583) 0.604 7.419 ( 0.000 -0.331 0.538) 0.632 7.432 ( 0.000 -0.191 -0.770) 0.793 7.443 ( 0.000 -0.436 0.139) 0.457 7.447 ( 0.000 -0.227 -0.177) 0.287 8.110 ( 0.000 0.214 0.319) 0.384 8.115 ( 0.000 0.041 -0.162) 0.167 8.122 ( 0.000 0.081 0.142) 0.164 8.125 ( 0.000 -0.070 -0.113) 0.133 8.247 ( 0.000 -1.153 0.212) 1.173 8.252 ( 0.000 -0.994 -0.216) 1.017 8.307 ( 0.000 -1.039 0.344) 1.094 8.313 ( 0.000 -1.045 -0.232) 1.071 8.509 ( 0.000 -0.016 0.142) 0.143 8.513 ( 0.000 0.127 -0.222) 0.256 8.550 ( 0.000 0.888 0.426) 0.985 8.558 ( 0.000 0.958 -0.341) 1.016 8.756 ( 0.000 0.537 0.112) 0.549 8.757 ( 0.000 0.177 0.114) 0.211 8.780 ( 0.000 -0.322 0.329) 0.460 8.791 ( 0.000 -0.504 -0.734) 0.890 9.349 ( 0.000 -0.896 0.259) 0.933 9.349 ( 0.000 -0.340 0.116) 0.359 9.362 ( 0.000 -1.918 2.175) 2.900 9.402 ( 0.000 -2.436 -1.630) 2.931 9.670 ( 0.000 -0.135 0.689) 0.702 9.684 ( 0.000 -0.031 -0.690) 0.691 9.763 ( 0.000 0.523 -0.007) 0.523 9.764 ( 0.000 0.441 -0.145) 0.464 10.047 ( 0.000 0.160 0.469) 0.496 10.056 ( 0.000 0.698 -0.315) 0.766 10.163 ( 0.000 0.950 1.034) 1.405 10.189 ( 0.000 1.983 -1.453) 2.459 10.277 ( 0.000 1.045 0.343) 1.100 10.280 ( 0.000 1.502 0.141) 1.509 10.368 ( 0.000 0.111 0.108) 0.155 10.370 ( 0.000 -0.626 -0.080) 0.632 13.154 ( 0.000 -0.428 5.757) 5.773 13.171 ( 0.000 0.051 4.344) 4.345 13.313 ( 0.000 -1.877 -5.732) 6.032 13.342 ( 0.000 -1.650 -8.722) 8.877 13.554 ( 0.000 0.476 3.759) 3.789 13.604 ( 0.000 1.583 -1.006) 1.876 13.726 ( 0.000 -1.777 4.195) 4.556 13.784 ( 0.000 0.156 -1.892) 1.898 14.610 ( 0.000 -0.573 0.424) 0.713 14.617 ( 0.000 -0.738 -0.299) 0.796 14.659 ( 0.000 -0.669 0.281) 0.726 14.663 ( 0.000 -0.843 -0.116) 0.851 14.777 ( 0.000 0.799 1.080) 1.344 14.794 ( 0.000 0.538 0.382) 0.660 14.813 ( 0.000 0.495 -1.877) 1.941 14.814 ( 0.000 0.693 -0.825) 1.077 15.075 ( 0.000 -0.113 0.418) 0.433 15.076 ( 0.000 0.074 0.499) 0.504 15.091 ( 0.000 -0.118 -0.180) 0.215 15.093 ( 0.000 -0.340 -0.415) 0.536 15.457 ( 0.000 -1.189 0.860) 1.467 15.463 ( 0.000 -1.034 0.206) 1.054 15.465 ( 0.000 -1.014 -0.141) 1.024 15.473 ( 0.000 -1.441 -0.543) 1.540 ======================= Grid point 46 (20/24) ======================= q-point: ( 0.25 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 3.277 3.580 3.779) 6.151 0.608 ( 3.636 3.501 5.761) 7.659 0.644 ( 1.433 4.335 -4.829) 6.646 0.739 ( 0.579 0.269 -2.308) 2.394 0.798 ( 0.099 2.933 1.788) 3.437 0.875 ( -3.923 -1.108 -1.467) 4.332 0.958 ( -0.582 -1.201 0.301) 1.368 0.976 ( -0.265 -0.547 -0.888) 1.076 1.017 ( -2.442 1.863 0.439) 3.103 1.055 ( 0.881 3.636 -4.498) 5.850 1.158 ( -2.855 0.753 0.632) 3.019 1.174 ( -1.856 0.967 -0.067) 2.094 1.243 ( -2.663 -1.848 0.048) 3.241 1.271 ( -1.818 -0.833 -2.395) 3.120 1.288 ( -3.794 -2.608 1.534) 4.853 1.309 ( -1.722 2.160 0.127) 2.766 1.378 ( 2.235 5.278 0.242) 5.737 1.413 ( 0.508 -0.900 -2.046) 2.292 1.458 ( 1.276 0.852 2.801) 3.194 1.496 ( 1.962 2.683 1.828) 3.793 1.514 ( 0.922 -0.450 3.123) 3.288 1.554 ( 1.021 1.900 -0.455) 2.204 1.577 ( 2.143 0.186 0.296) 2.171 1.620 ( -0.038 -2.039 0.425) 2.083 1.637 ( 1.128 0.790 -0.655) 1.525 1.661 ( -1.035 2.228 -0.887) 2.612 1.728 ( -0.600 -1.301 1.010) 1.754 1.787 ( -0.979 -2.870 -1.530) 3.397 1.827 ( -0.102 -2.241 0.524) 2.304 1.849 ( -0.771 0.471 -0.817) 1.218 1.886 ( 1.168 -2.270 0.052) 2.554 1.897 ( 0.124 -2.513 0.508) 2.567 1.937 ( 1.205 -2.084 -0.779) 2.530 1.957 ( -0.999 -3.871 -1.384) 4.231 2.024 ( -0.788 -3.754 0.616) 3.885 2.055 ( -1.317 -5.581 -2.089) 6.103 2.178 ( 1.154 1.034 2.847) 3.241 2.217 ( 0.330 1.777 0.861) 2.002 2.252 ( -0.504 0.154 2.279) 2.339 2.298 ( -0.512 0.492 -0.908) 1.153 2.332 ( -1.607 1.826 2.994) 3.858 2.362 ( -2.855 1.057 -0.357) 3.066 2.397 ( -1.798 -0.333 -0.196) 1.839 2.429 ( -1.449 -0.327 -4.190) 4.446 2.501 ( -0.886 -0.094 0.647) 1.101 2.540 ( 0.253 -0.215 -1.638) 1.671 2.581 ( -1.270 0.804 2.146) 2.620 2.609 ( 1.906 -2.593 0.879) 3.336 2.644 ( 2.603 0.700 -2.109) 3.422 2.654 ( -0.214 0.380 -2.241) 2.283 2.687 ( 0.576 -2.350 0.485) 2.467 2.726 ( 0.722 -1.663 -2.079) 2.759 2.776 ( 1.625 0.347 2.533) 3.029 2.805 ( 2.780 0.044 1.522) 3.170 2.841 ( 1.358 -1.382 -2.286) 2.996 2.867 ( 0.778 -0.511 -1.845) 2.066 2.882 ( -0.300 -0.724 0.993) 1.264 2.916 ( -2.192 -1.632 -2.007) 3.391 2.941 ( 1.125 0.792 1.938) 2.376 2.970 ( 2.004 0.920 -0.152) 2.210 3.018 ( 0.184 1.588 1.974) 2.541 3.052 ( 1.307 1.515 -0.772) 2.145 3.075 ( 0.698 1.215 -0.293) 1.432 3.099 ( 0.289 -0.273 -2.207) 2.243 3.153 ( -1.245 0.563 2.131) 2.531 3.184 ( -0.890 1.625 0.846) 2.037 3.201 ( 0.013 0.329 -1.919) 1.947 3.214 ( -0.913 -0.678 -2.342) 2.603 3.258 ( -0.625 -2.084 2.375) 3.221 3.277 ( -0.271 -1.776 1.037) 2.074 3.293 ( -0.021 -0.674 0.194) 0.702 3.347 ( -0.465 -0.031 -0.812) 0.936 3.368 ( -0.510 0.811 1.928) 2.153 3.390 ( 0.906 0.994 2.199) 2.577 3.416 ( 1.007 0.537 -1.348) 1.766 3.439 ( 0.017 -0.222 -0.909) 0.936 3.461 ( 0.712 -0.380 0.686) 1.060 3.505 ( 1.182 0.379 -0.483) 1.332 3.528 ( -1.171 -0.970 1.005) 1.822 3.566 ( -0.280 0.815 -0.228) 0.891 3.580 ( -1.379 0.268 1.131) 1.804 3.623 ( 0.436 0.475 0.492) 0.811 3.657 ( 0.014 1.030 -0.563) 1.174 3.702 ( 0.795 1.426 1.490) 2.210 3.717 ( 1.532 0.626 -2.923) 3.359 3.745 ( 1.692 1.042 -2.160) 2.935 3.819 ( -0.256 0.336 1.603) 1.658 3.841 ( 0.207 1.461 1.132) 1.860 3.888 ( -0.132 -0.359 0.881) 0.960 3.939 ( 1.955 -0.792 -2.064) 2.951 3.963 ( -1.094 -2.292 0.499) 2.588 3.988 ( -0.039 -2.360 -0.924) 2.535 4.018 ( 0.057 -0.133 0.724) 0.739 4.037 ( 0.765 -1.332 -0.227) 1.553 4.074 ( -0.878 -0.885 0.468) 1.331 4.091 ( 0.682 -1.534 -0.884) 1.898 4.122 ( -0.193 -0.282 1.646) 1.681 4.137 ( 0.122 -0.421 0.964) 1.059 4.196 ( -1.332 -1.357 -0.526) 1.973 4.221 ( -3.974 0.606 -3.268) 5.180 4.312 ( 0.099 -0.470 1.322) 1.406 4.326 ( -0.321 -0.261 1.040) 1.119 4.339 ( 0.214 -0.459 -1.132) 1.240 4.351 ( -0.488 -0.168 -1.074) 1.192 4.551 ( 1.215 -0.781 1.255) 1.913 4.570 ( 1.176 -1.094 -0.622) 1.723 4.608 ( -0.503 -0.427 1.091) 1.275 4.635 ( -2.169 -0.064 -1.373) 2.568 4.706 ( -0.031 1.065 1.321) 1.697 4.737 ( 0.820 0.905 -1.554) 1.976 4.759 ( -0.832 -0.288 1.174) 1.468 4.778 ( -0.334 -0.199 -0.736) 0.833 4.818 ( 0.335 -0.067 1.690) 1.724 4.827 ( 0.263 0.136 0.926) 0.972 4.844 ( 0.114 0.108 0.833) 0.848 4.855 ( -0.097 -0.374 -0.129) 0.407 4.876 ( 0.681 -0.391 -0.969) 1.247 4.889 ( 0.584 -0.950 -1.090) 1.560 4.903 ( 0.062 -1.158 0.245) 1.185 4.917 ( -0.229 -0.874 -0.898) 1.274 4.990 ( 1.385 0.024 0.630) 1.522 5.002 ( 1.376 -0.157 -0.543) 1.488 5.047 ( -0.383 0.212 0.298) 0.529 5.063 ( -0.525 0.785 -1.544) 1.810 5.155 ( -0.426 1.309 1.782) 2.252 5.167 ( -0.457 1.204 0.918) 1.582 5.191 ( -0.921 1.096 -0.294) 1.461 5.207 ( -1.080 1.291 -1.045) 1.981 5.253 ( 0.416 0.072 0.793) 0.898 5.266 ( 0.408 0.149 -0.167) 0.465 5.275 ( -0.265 -0.384 -0.006) 0.466 5.284 ( -0.076 -0.323 -0.569) 0.658 6.337 ( 0.259 -0.192 0.041) 0.325 6.337 ( 0.290 -0.225 0.005) 0.367 6.348 ( -0.205 -0.034 0.072) 0.219 6.350 ( -0.219 -0.057 -0.116) 0.254 6.733 ( 0.318 0.926 0.197) 0.998 6.737 ( 0.341 0.788 -0.193) 0.880 6.751 ( -0.391 1.233 0.193) 1.308 6.755 ( -0.359 1.079 -0.215) 1.157 7.059 ( 0.082 -0.197 1.008) 1.030 7.066 ( -0.222 -0.137 0.569) 0.626 7.075 ( 0.148 -0.149 -0.453) 0.499 7.079 ( -0.038 -0.145 -0.648) 0.665 7.422 ( 0.262 -0.335 0.527) 0.677 7.435 ( 0.179 -0.221 -0.632) 0.693 7.439 ( -0.350 -0.370 0.213) 0.552 7.446 ( -0.123 -0.274 -0.421) 0.517 8.110 ( 0.102 0.259 0.354) 0.450 8.116 ( 0.041 0.055 -0.094) 0.117 8.121 ( -0.091 0.209 0.125) 0.260 8.125 ( -0.096 0.007 -0.210) 0.231 8.257 ( 0.916 -1.256 0.248) 1.574 8.263 ( 1.091 -1.140 -0.261) 1.599 8.298 ( -0.810 -1.146 0.526) 1.499 8.308 ( -0.627 -1.153 -0.442) 1.385 8.514 ( 0.513 0.164 0.256) 0.596 8.520 ( 0.720 0.196 -0.277) 0.796 8.543 ( -0.678 0.780 0.440) 1.123 8.552 ( -0.597 0.735 -0.458) 1.052 8.758 ( 0.256 0.310 0.324) 0.516 8.762 ( 0.468 0.032 0.122) 0.485 8.777 ( -0.215 -0.163 0.174) 0.321 8.788 ( -0.357 -0.460 -0.724) 0.930 9.345 ( -0.001 -0.723 0.935) 1.182 9.356 ( -0.157 -1.387 1.873) 2.336 9.364 ( 0.633 -1.144 -0.418) 1.372 9.396 ( -0.611 -2.208 -1.629) 2.812 9.685 ( 1.444 0.046 0.576) 1.556 9.697 ( 1.229 0.151 -0.573) 1.364 9.750 ( -1.278 0.509 0.089) 1.379 9.753 ( -1.110 0.512 -0.237) 1.245 10.058 ( 1.219 0.532 1.029) 1.682 10.075 ( 1.739 1.000 -0.327) 2.032 10.139 ( -1.916 1.258 0.938) 2.476 10.170 ( -1.846 1.873 -1.765) 3.167 10.292 ( 1.371 0.919 0.457) 1.712 10.298 ( 1.614 0.474 -0.051) 1.683 10.355 ( -1.161 -0.064 0.231) 1.186 10.362 ( -0.955 -0.350 -0.348) 1.075 13.155 ( 0.241 -0.150 5.591) 5.598 13.172 ( -0.028 -0.071 5.090) 5.090 13.295 ( -1.188 -0.521 -6.441) 6.570 13.333 ( -0.970 -1.039 -8.980) 9.092 13.576 ( 1.806 -0.232 4.694) 5.034 13.639 ( 3.032 0.422 -0.537) 3.108 13.714 ( -1.042 -1.847 3.229) 3.863 13.775 ( -1.076 -0.389 -2.253) 2.527 14.615 ( 0.549 -0.567 0.420) 0.894 14.623 ( 0.568 -0.769 -0.349) 1.018 14.649 ( -0.904 -0.630 0.347) 1.155 14.655 ( -0.792 -0.779 -0.239) 1.136 14.781 ( 0.383 0.717 1.155) 1.413 14.794 ( -0.097 0.467 0.804) 0.935 14.810 ( 0.104 0.741 -1.309) 1.508 14.820 ( 0.089 0.364 -1.576) 1.620 15.073 ( -0.078 0.046 0.535) 0.543 15.079 ( 0.183 -0.023 0.451) 0.487 15.088 ( -0.180 -0.068 -0.261) 0.324 15.095 ( 0.036 -0.271 -0.484) 0.556 15.457 ( 0.034 -1.097 0.779) 1.346 15.461 ( -0.124 -0.992 0.369) 1.065 15.467 ( 0.142 -1.076 -0.307) 1.128 15.472 ( -0.065 -1.387 -0.560) 1.497 ======================= Grid point 47 (21/24) ======================= q-point: (-0.50 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 0.000 4.848 -1.203) 4.995 0.618 ( 0.000 2.730 -2.916) 3.995 0.718 ( 0.000 -0.419 2.983) 3.012 0.740 ( 0.000 -0.727 -0.516) 0.892 0.809 ( 0.000 -0.967 3.504) 3.635 0.818 ( -0.000 1.711 5.587) 5.843 0.903 ( 0.000 1.544 -4.576) 4.830 0.936 ( 0.000 0.937 -4.846) 4.936 1.038 ( 0.000 1.980 1.683) 2.599 1.092 ( -0.000 2.061 1.486) 2.541 1.102 ( 0.000 3.280 -4.239) 5.359 1.138 ( -0.000 1.647 -1.961) 2.561 1.220 ( 0.000 -3.690 0.112) 3.692 1.233 ( -0.000 -3.496 -0.375) 3.516 1.265 ( -0.000 -1.913 -3.153) 3.688 1.269 ( 0.000 1.029 -1.433) 1.765 1.407 ( 0.000 -0.514 1.985) 2.051 1.438 ( 0.000 -2.198 -0.544) 2.264 1.473 ( 0.000 4.671 3.499) 5.836 1.507 ( 0.000 0.421 1.554) 1.610 1.540 ( 0.000 2.600 2.701) 3.749 1.566 ( 0.000 4.100 3.760) 5.563 1.589 ( 0.000 0.627 -2.923) 2.989 1.634 ( -0.000 -0.948 0.156) 0.961 1.635 ( 0.000 4.684 -2.574) 5.344 1.692 ( 0.000 -3.103 4.017) 5.077 1.693 ( -0.000 -0.116 -3.550) 3.552 1.770 ( 0.000 -1.919 -1.881) 2.687 1.836 ( 0.000 -5.458 3.905) 6.711 1.838 ( -0.000 0.859 0.590) 1.042 1.875 ( 0.000 -0.833 -0.968) 1.277 1.906 ( 0.000 -3.339 -2.391) 4.107 1.940 ( 0.000 -0.222 1.359) 1.377 1.970 ( 0.000 -2.130 -0.708) 2.245 2.011 ( 0.000 -2.859 2.745) 3.963 2.032 ( 0.000 -6.262 0.867) 6.322 2.193 ( 0.000 2.786 2.345) 3.642 2.231 ( 0.000 0.337 -1.567) 1.603 2.238 ( 0.000 0.085 3.091) 3.092 2.290 ( 0.000 2.163 -2.059) 2.986 2.324 ( 0.000 -0.168 2.740) 2.745 2.331 ( 0.000 1.213 0.809) 1.458 2.384 ( -0.000 1.383 -3.312) 3.589 2.397 ( 0.000 -3.211 -0.235) 3.220 2.494 ( 0.000 -0.694 -1.488) 1.642 2.551 ( 0.000 2.110 -4.788) 5.233 2.557 ( 0.000 0.237 2.666) 2.676 2.626 ( 0.000 1.299 -3.904) 4.114 2.644 ( 0.000 -2.555 0.698) 2.649 2.687 ( -0.000 -3.445 2.460) 4.233 2.692 ( 0.000 0.019 -3.261) 3.261 2.720 ( 0.000 -2.830 -1.815) 3.362 2.798 ( 0.000 1.421 3.154) 3.460 2.839 ( -0.000 -3.640 -1.401) 3.900 2.839 ( 0.000 -2.721 2.013) 3.385 2.865 ( 0.000 0.173 -0.650) 0.673 2.914 ( 0.000 1.144 -0.096) 1.148 2.919 ( 0.000 2.356 2.415) 3.374 2.940 ( 0.000 0.572 -3.139) 3.191 2.964 ( -0.000 2.707 -1.619) 3.154 3.021 ( 0.000 2.163 3.122) 3.798 3.074 ( 0.000 -2.246 1.228) 2.559 3.082 ( -0.000 1.817 -3.108) 3.601 3.105 ( 0.000 -1.396 -0.041) 1.397 3.153 ( 0.000 -0.836 2.141) 2.299 3.157 ( 0.000 1.678 1.502) 2.252 3.201 ( 0.000 -1.625 -2.879) 3.306 3.206 ( 0.000 -1.798 -1.934) 2.641 3.270 ( 0.000 -0.933 4.068) 4.174 3.270 ( -0.000 -0.714 1.078) 1.293 3.291 ( 0.000 -0.292 -1.306) 1.338 3.329 ( 0.000 0.288 2.071) 2.091 3.359 ( 0.000 2.241 -1.003) 2.455 3.399 ( 0.000 0.121 0.932) 0.940 3.426 ( 0.000 1.382 -1.417) 1.980 3.439 ( 0.000 -0.597 -4.769) 4.806 3.472 ( 0.000 1.070 1.720) 2.026 3.507 ( 0.000 0.152 2.794) 2.798 3.519 ( 0.000 -0.223 -2.603) 2.613 3.553 ( 0.000 -1.384 1.191) 1.826 3.581 ( 0.000 1.677 -0.550) 1.765 3.636 ( 0.000 1.093 -3.820) 3.973 3.636 ( -0.000 0.601 5.389) 5.422 3.727 ( 0.000 0.075 -3.115) 3.116 3.734 ( 0.000 -0.025 1.946) 1.946 3.780 ( 0.000 2.115 -1.807) 2.782 3.793 ( -0.000 1.739 3.992) 4.355 3.850 ( 0.000 0.043 0.956) 0.957 3.894 ( 0.000 -0.958 1.734) 1.981 3.941 ( 0.000 -3.341 2.759) 4.333 3.973 ( 0.000 -0.877 -5.117) 5.192 3.984 ( -0.000 -2.497 -1.590) 2.960 4.020 ( 0.000 0.390 1.729) 1.773 4.041 ( 0.000 -1.435 1.613) 2.159 4.067 ( 0.000 -0.334 -1.349) 1.390 4.087 ( 0.000 -0.232 -3.635) 3.643 4.131 ( 0.000 -0.962 1.572) 1.843 4.145 ( 0.000 -0.412 1.898) 1.942 4.164 ( 0.000 -0.467 -1.593) 1.660 4.178 ( 0.000 -0.578 -1.261) 1.387 4.314 ( 0.000 -0.443 1.149) 1.231 4.321 ( 0.000 -0.127 1.432) 1.437 4.342 ( 0.000 -0.552 -1.446) 1.548 4.346 ( 0.000 0.112 -0.903) 0.910 4.579 ( 0.000 -0.665 0.777) 1.023 4.587 ( 0.000 -0.697 0.801) 1.062 4.595 ( -0.000 -0.745 -0.721) 1.037 4.598 ( 0.000 -0.425 -0.264) 0.500 4.711 ( 0.000 0.553 1.561) 1.656 4.743 ( 0.000 -0.369 2.214) 2.245 4.750 ( 0.000 1.042 -2.174) 2.411 4.776 ( 0.000 0.076 -1.114) 1.117 4.818 ( 0.000 0.285 1.769) 1.791 4.831 ( 0.000 -0.229 1.223) 1.244 4.847 ( 0.000 0.060 -0.020) 0.063 4.854 ( 0.000 -0.210 -0.205) 0.293 4.880 ( 0.000 -0.916 -1.151) 1.471 4.896 ( 0.000 -0.634 -1.347) 1.489 4.901 ( 0.000 -1.369 0.235) 1.389 4.916 ( 0.000 -0.874 -0.756) 1.155 5.016 ( 0.000 0.286 0.220) 0.361 5.032 ( 0.000 0.686 -1.403) 1.562 5.032 ( -0.000 0.515 0.881) 1.020 5.047 ( 0.000 0.756 -0.596) 0.962 5.150 ( 0.000 1.189 1.966) 2.298 5.160 ( 0.000 0.965 1.896) 2.127 5.186 ( -0.000 0.923 -1.540) 1.796 5.190 ( 0.000 0.978 -1.165) 1.521 5.262 ( 0.000 -0.271 0.637) 0.693 5.264 ( -0.000 -0.199 0.976) 0.996 5.275 ( 0.000 0.004 -0.755) 0.755 5.281 ( 0.000 -0.075 -0.720) 0.724 6.342 ( 0.000 -0.073 0.074) 0.104 6.342 ( -0.000 -0.091 0.122) 0.152 6.344 ( 0.000 -0.121 -0.089) 0.150 6.345 ( 0.000 -0.154 -0.087) 0.177 6.740 ( 0.000 1.109 0.199) 1.127 6.742 ( -0.000 1.095 0.252) 1.124 6.745 ( 0.000 0.947 -0.260) 0.982 6.747 ( -0.000 0.933 -0.206) 0.956 7.062 ( -0.169 -0.148 0.866) 0.894 7.062 ( 0.169 -0.135 0.872) 0.898 7.077 ( 0.000 -0.137 -0.634) 0.649 7.077 ( -0.000 -0.132 -0.642) 0.655 7.427 ( 0.000 -0.322 0.451) 0.554 7.431 ( -0.000 -0.388 0.556) 0.678 7.440 ( 0.000 -0.234 -0.748) 0.783 7.443 ( 0.000 -0.274 -0.614) 0.672 8.113 ( -0.000 0.264 0.384) 0.466 8.115 ( 0.000 0.185 0.428) 0.466 8.121 ( -0.000 0.198 -0.353) 0.405 8.122 ( 0.000 0.110 -0.308) 0.327 8.275 ( 0.000 -1.146 0.398) 1.213 8.281 ( 0.000 -1.422 0.623) 1.553 8.285 ( 0.000 -1.095 -0.581) 1.239 8.292 ( 0.000 -1.409 -0.372) 1.457 8.526 ( 0.000 0.527 0.497) 0.724 8.527 ( -0.000 0.541 0.504) 0.739 8.537 ( 0.000 0.354 -0.560) 0.663 8.538 ( -0.000 0.375 -0.516) 0.638 8.762 ( 0.000 -0.004 0.573) 0.573 8.768 ( 0.000 -0.059 0.714) 0.716 8.776 ( 0.000 -0.169 -0.773) 0.791 8.781 ( 0.000 -0.224 -0.551) 0.595 9.347 ( 0.000 -1.014 1.627) 1.918 9.351 ( 0.000 -1.186 1.760) 2.122 9.378 ( 0.000 -1.481 -1.457) 2.078 9.383 ( 0.000 -1.667 -1.308) 2.119 9.717 ( 0.000 0.371 0.343) 0.505 9.719 ( -0.000 0.389 0.359) 0.529 9.726 ( 0.000 0.394 -0.435) 0.587 9.727 ( -0.000 0.449 -0.410) 0.608 10.086 ( -0.000 1.367 2.095) 2.502 10.090 ( 0.000 1.246 1.842) 2.224 10.127 ( 0.000 1.308 -1.853) 2.268 10.131 ( -0.000 1.324 -2.165) 2.537 10.315 ( 0.000 0.251 0.661) 0.707 10.328 ( -0.000 0.117 0.951) 0.958 10.331 ( 0.000 0.159 -0.896) 0.910 10.343 ( 0.000 -0.270 -0.538) 0.602 13.161 ( 0.000 0.062 5.207) 5.208 13.169 ( 0.000 -0.203 6.211) 6.214 13.283 ( 0.000 0.306 -7.383) 7.389 13.320 ( 0.000 -0.420 -9.038) 9.048 13.598 ( 0.000 -0.445 5.869) 5.886 13.683 ( 0.000 -2.272 5.761) 6.193 13.698 ( -0.000 0.201 -4.498) 4.502 13.756 ( 0.000 -1.320 -1.983) 2.382 14.627 ( -0.000 -0.525 0.303) 0.606 14.633 ( 0.000 -0.633 0.496) 0.804 14.635 ( -0.000 -0.705 -0.436) 0.829 14.640 ( 0.000 -0.830 -0.266) 0.871 14.789 ( -0.000 0.533 1.119) 1.240 14.789 ( 0.000 0.553 1.204) 1.325 14.815 ( 0.000 0.526 -1.458) 1.550 14.817 ( 0.000 0.475 -1.525) 1.598 15.072 ( 0.000 0.104 0.573) 0.583 15.081 ( 0.000 -0.033 0.826) 0.827 15.086 ( 0.000 -0.035 -0.744) 0.745 15.094 ( 0.000 -0.179 -0.484) 0.516 15.458 ( 0.000 -0.970 0.567) 1.124 15.459 ( 0.000 -1.036 0.633) 1.215 15.469 ( 0.000 -1.178 -0.529) 1.291 15.471 ( 0.000 -1.247 -0.479) 1.336 ======================= Grid point 50 (22/24) ======================= q-point: ( 0.00 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 0.000 1.131 10.425) 10.486 0.680 ( 0.000 4.748 2.484) 5.358 0.701 ( 0.000 -1.587 1.034) 1.895 0.722 ( 0.000 -0.339 -6.752) 6.761 0.851 ( 0.000 -0.981 -0.296) 1.024 0.887 ( 0.000 3.943 -2.940) 4.918 0.927 ( 0.000 -3.556 3.062) 4.693 1.006 ( 0.000 4.127 2.167) 4.661 1.070 ( 0.000 -0.686 -0.187) 0.711 1.128 ( 0.000 0.911 -0.236) 0.941 1.170 ( 0.000 -0.016 -4.548) 4.548 1.177 ( 0.000 2.916 -0.515) 2.961 1.226 ( 0.000 1.534 -4.382) 4.643 1.245 ( 0.000 -4.789 0.525) 4.818 1.306 ( 0.000 -2.772 -1.462) 3.134 1.346 ( 0.000 -6.535 -2.494) 6.995 1.420 ( 0.000 2.925 1.862) 3.467 1.440 ( 0.000 0.619 -1.330) 1.467 1.460 ( 0.000 1.316 3.224) 3.482 1.461 ( 0.000 0.148 4.311) 4.313 1.507 ( 0.000 2.048 -0.357) 2.079 1.536 ( 0.000 2.044 -0.819) 2.203 1.580 ( 0.000 -0.228 2.054) 2.066 1.611 ( 0.000 1.568 0.132) 1.574 1.644 ( 0.000 -1.759 0.960) 2.004 1.676 ( 0.000 -3.106 -1.613) 3.500 1.741 ( 0.000 0.940 1.145) 1.482 1.779 ( 0.000 -0.615 -2.660) 2.731 1.780 ( 0.000 0.183 1.570) 1.580 1.832 ( 0.000 -3.441 -2.086) 4.024 1.865 ( 0.000 0.263 3.187) 3.198 1.883 ( 0.000 -0.068 2.535) 2.536 1.885 ( 0.000 -0.596 0.765) 0.970 1.895 ( 0.000 0.913 -1.835) 2.050 1.995 ( 0.000 -0.717 -2.446) 2.549 2.028 ( 0.000 -0.786 -2.942) 3.045 2.184 ( 0.000 0.105 -1.019) 1.025 2.205 ( 0.000 1.071 -2.027) 2.293 2.288 ( 0.000 -0.848 2.895) 3.017 2.305 ( 0.000 0.620 0.527) 0.814 2.355 ( 0.000 2.112 5.062) 5.485 2.415 ( 0.000 -2.412 0.079) 2.413 2.443 ( 0.000 0.421 -0.928) 1.019 2.459 ( 0.000 -0.641 -2.849) 2.920 2.524 ( 0.000 2.324 1.226) 2.627 2.528 ( 0.000 1.244 0.340) 1.290 2.554 ( 0.000 -0.716 -0.019) 0.717 2.580 ( 0.000 -2.364 -1.320) 2.707 2.636 ( 0.000 1.923 -1.865) 2.679 2.647 ( 0.000 0.642 -3.048) 3.115 2.699 ( 0.000 1.484 -1.010) 1.796 2.705 ( 0.000 0.271 -0.039) 0.274 2.741 ( 0.000 -0.136 1.715) 1.721 2.804 ( 0.000 -0.333 2.309) 2.333 2.816 ( 0.000 -2.359 0.654) 2.448 2.832 ( 0.000 1.465 -2.774) 3.137 2.874 ( 0.000 -0.893 2.368) 2.531 2.889 ( 0.000 -0.261 -0.802) 0.844 2.898 ( 0.000 -1.350 -0.459) 1.426 2.974 ( 0.000 0.030 -2.861) 2.862 3.034 ( 0.000 0.838 0.952) 1.269 3.045 ( 0.000 0.815 0.735) 1.098 3.079 ( 0.000 -1.042 0.491) 1.152 3.110 ( 0.000 0.453 -1.876) 1.930 3.162 ( 0.000 -2.186 1.955) 2.933 3.185 ( 0.000 -1.190 2.380) 2.661 3.194 ( 0.000 -1.572 -1.337) 2.064 3.226 ( 0.000 0.293 -0.758) 0.813 3.258 ( 0.000 1.032 0.969) 1.416 3.278 ( 0.000 0.240 1.525) 1.544 3.284 ( 0.000 -0.113 1.428) 1.433 3.299 ( 0.000 -2.709 2.339) 3.579 3.374 ( 0.000 0.652 -0.547) 0.851 3.401 ( 0.000 0.425 -3.969) 3.992 3.419 ( 0.000 1.901 3.161) 3.688 3.463 ( 0.000 1.059 1.227) 1.621 3.472 ( 0.000 -0.861 1.465) 1.699 3.483 ( 0.000 2.656 -0.497) 2.702 3.518 ( 0.000 -0.340 -0.634) 0.719 3.542 ( 0.000 -2.401 -3.178) 3.983 3.624 ( 0.000 2.788 3.412) 4.407 3.659 ( 0.000 1.579 1.015) 1.877 3.687 ( 0.000 -2.278 0.108) 2.281 3.708 ( 0.000 2.912 0.237) 2.922 3.726 ( 0.000 0.041 -3.164) 3.164 3.752 ( 0.000 2.262 -3.080) 3.822 3.804 ( 0.000 -1.412 -0.579) 1.526 3.813 ( 0.000 -2.400 -1.976) 3.108 3.901 ( 0.000 -0.600 3.174) 3.230 3.931 ( 0.000 0.986 0.903) 1.337 3.944 ( 0.000 -0.607 0.170) 0.631 3.959 ( 0.000 0.140 -0.931) 0.942 3.982 ( 0.000 -2.216 1.453) 2.650 4.011 ( 0.000 -0.944 -1.168) 1.502 4.056 ( 0.000 -0.866 0.360) 0.938 4.061 ( 0.000 -0.486 -0.424) 0.645 4.121 ( 0.000 -0.175 1.078) 1.092 4.137 ( 0.000 0.208 -0.415) 0.464 4.193 ( 0.000 -0.400 3.093) 3.119 4.272 ( 0.000 0.088 -4.706) 4.707 4.301 ( 0.000 -0.192 2.033) 2.042 4.319 ( 0.000 -0.483 1.115) 1.215 4.338 ( 0.000 0.420 -1.488) 1.546 4.349 ( 0.000 -0.476 -1.585) 1.655 4.530 ( 0.000 -0.216 0.752) 0.782 4.539 ( 0.000 -0.586 -0.145) 0.604 4.616 ( 0.000 0.201 1.721) 1.733 4.662 ( 0.000 0.089 -2.899) 2.901 4.737 ( 0.000 1.491 0.626) 1.617 4.749 ( 0.000 0.869 -0.700) 1.116 4.765 ( 0.000 -1.100 0.352) 1.155 4.767 ( 0.000 -0.165 0.350) 0.387 4.802 ( 0.000 -0.262 1.954) 1.971 4.824 ( 0.000 0.112 -0.094) 0.146 4.836 ( 0.000 -0.866 1.498) 1.731 4.851 ( 0.000 -0.690 -0.479) 0.841 4.861 ( 0.000 0.730 -0.365) 0.816 4.867 ( 0.000 -0.216 -0.776) 0.805 4.885 ( 0.000 -0.921 0.879) 1.273 4.906 ( 0.000 -0.541 -1.125) 1.248 4.978 ( 0.000 0.159 0.044) 0.165 4.981 ( 0.000 -0.189 -0.180) 0.261 5.046 ( 0.000 -0.129 0.725) 0.737 5.073 ( 0.000 0.177 -2.140) 2.147 5.190 ( 0.000 1.491 1.588) 2.179 5.196 ( 0.000 0.798 0.210) 0.825 5.211 ( 0.000 -0.530 1.045) 1.172 5.242 ( 0.000 0.671 -1.389) 1.543 5.255 ( 0.000 0.281 0.288) 0.403 5.263 ( 0.000 0.227 -0.440) 0.495 5.270 ( 0.000 -0.284 0.223) 0.361 5.279 ( 0.000 -0.083 -0.505) 0.511 6.330 ( 0.000 -0.114 0.089) 0.145 6.331 ( 0.000 -0.066 -0.058) 0.088 6.349 ( 0.000 -0.019 0.059) 0.062 6.351 ( 0.000 -0.025 -0.122) 0.125 6.743 ( 0.000 0.401 0.091) 0.412 6.745 ( 0.000 0.337 -0.080) 0.346 6.773 ( 0.000 0.543 0.074) 0.548 6.775 ( 0.000 0.473 -0.066) 0.478 7.056 ( 0.000 -0.065 0.896) 0.898 7.066 ( 0.000 -0.081 0.477) 0.484 7.071 ( 0.000 0.010 -0.613) 0.613 7.076 ( 0.000 -0.110 -0.506) 0.518 7.415 ( 0.000 -0.100 0.626) 0.634 7.430 ( 0.000 -0.071 -0.798) 0.801 7.437 ( 0.000 -0.175 0.307) 0.353 7.444 ( 0.000 -0.079 -0.318) 0.328 8.115 ( 0.000 0.301 0.162) 0.342 8.117 ( 0.000 0.162 -0.035) 0.166 8.121 ( 0.000 -0.275 -0.001) 0.275 8.121 ( 0.000 -0.190 -0.018) 0.191 8.230 ( 0.000 -0.506 0.408) 0.650 8.239 ( 0.000 -0.317 -0.406) 0.515 8.290 ( 0.000 -0.561 0.394) 0.686 8.297 ( 0.000 -0.493 -0.269) 0.562 8.509 ( 0.000 -0.012 0.263) 0.263 8.515 ( 0.000 0.059 -0.316) 0.322 8.563 ( 0.000 0.355 0.460) 0.581 8.572 ( 0.000 0.391 -0.414) 0.569 8.759 ( 0.000 0.083 0.707) 0.712 8.766 ( 0.000 0.458 0.060) 0.462 8.774 ( 0.000 -0.205 -0.091) 0.224 8.781 ( 0.000 -0.495 -0.792) 0.934 9.334 ( 0.000 -0.434 0.849) 0.953 9.337 ( 0.000 -0.679 1.355) 1.516 9.348 ( 0.000 0.220 -0.613) 0.651 9.366 ( 0.000 -1.298 -1.271) 1.817 9.669 ( 0.000 -0.021 0.835) 0.836 9.684 ( 0.000 0.013 -0.661) 0.661 9.770 ( 0.000 0.211 -0.045) 0.216 9.771 ( 0.000 0.198 -0.112) 0.228 10.049 ( 0.000 0.046 0.601) 0.603 10.066 ( 0.000 0.283 -1.069) 1.106 10.176 ( 0.000 0.355 1.900) 1.933 10.216 ( 0.000 0.711 -2.052) 2.172 10.295 ( 0.000 0.604 0.714) 0.935 10.306 ( 0.000 0.924 -0.348) 0.987 10.359 ( 0.000 -0.433 0.649) 0.780 10.370 ( 0.000 0.050 -0.416) 0.419 13.154 ( 0.000 0.146 5.704) 5.706 13.173 ( 0.000 0.101 5.171) 5.172 13.290 ( 0.000 -0.604 -7.419) 7.443 13.318 ( 0.000 -0.730 -9.181) 9.210 13.561 ( 0.000 0.207 4.859) 4.864 13.631 ( 0.000 1.013 -2.098) 2.330 13.694 ( 0.000 -1.216 6.202) 6.320 13.784 ( 0.000 -0.051 -3.107) 3.108 14.602 ( 0.000 -0.216 0.282) 0.355 14.607 ( 0.000 -0.272 -0.218) 0.349 14.650 ( 0.000 -0.282 0.125) 0.309 14.651 ( 0.000 -0.344 -0.049) 0.348 14.788 ( 0.000 0.340 1.169) 1.218 14.801 ( 0.000 0.187 0.830) 0.851 14.817 ( 0.000 0.029 -1.504) 1.504 14.822 ( 0.000 0.135 -1.007) 1.016 15.074 ( 0.000 -0.026 0.479) 0.480 15.080 ( 0.000 0.304 0.195) 0.361 15.086 ( 0.000 -0.349 -0.196) 0.400 15.090 ( 0.000 0.002 -0.326) 0.326 15.440 ( 0.000 -0.447 0.652) 0.791 15.448 ( 0.000 -0.428 0.064) 0.433 15.449 ( 0.000 -0.444 -0.067) 0.449 15.453 ( 0.000 -0.550 -0.543) 0.773 ======================= Grid point 51 (23/24) ======================= q-point: ( 0.25 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 4.662 1.137 7.141) 8.603 0.680 ( -0.654 1.986 0.631) 2.184 0.690 ( 0.189 0.633 -0.396) 0.770 0.715 ( -0.919 -1.949 -2.349) 3.188 0.834 ( -1.938 -0.944 1.475) 2.613 0.854 ( -2.774 1.155 3.260) 4.433 0.934 ( 0.557 -0.050 -4.674) 4.707 0.997 ( -1.129 3.549 -2.929) 4.738 1.070 ( -0.016 -1.828 -0.434) 1.879 1.108 ( -1.112 0.561 -4.036) 4.224 1.135 ( -1.043 1.865 3.615) 4.200 1.163 ( -3.522 -1.185 1.020) 3.854 1.208 ( -1.258 0.844 -1.177) 1.919 1.244 ( -0.895 -2.616 1.407) 3.102 1.270 ( -1.166 0.888 -5.171) 5.374 1.315 ( -2.359 -1.596 -3.714) 4.680 1.431 ( 0.092 2.719 0.186) 2.727 1.438 ( -0.778 2.385 -0.303) 2.527 1.479 ( 1.381 -0.322 2.700) 3.050 1.497 ( 1.489 -1.405 0.107) 2.050 1.519 ( 1.543 0.883 3.091) 3.566 1.559 ( 2.125 -0.904 2.527) 3.423 1.592 ( 0.521 0.691 0.121) 0.874 1.607 ( 1.508 0.195 1.158) 1.912 1.626 ( -0.771 -3.326 1.778) 3.850 1.666 ( -0.390 -2.331 -3.498) 4.221 1.732 ( -2.480 -0.666 -0.838) 2.701 1.758 ( -1.795 -0.073 -2.033) 2.713 1.802 ( 1.528 2.188 1.222) 2.935 1.839 ( 0.657 -1.426 -0.821) 1.772 1.857 ( -0.015 -0.870 2.593) 2.735 1.885 ( 0.795 0.398 0.323) 0.946 1.897 ( 1.081 -0.606 1.379) 1.854 1.922 ( 2.485 0.371 -1.484) 2.918 1.985 ( -1.708 -1.085 -0.865) 2.201 2.004 ( -1.535 -0.411 -0.787) 1.773 2.174 ( 1.093 -0.532 3.149) 3.375 2.252 ( -0.187 1.373 1.928) 2.375 2.276 ( 0.783 0.055 -1.517) 1.708 2.298 ( 0.650 0.896 -1.870) 2.173 2.356 ( -0.776 0.815 2.620) 2.852 2.374 ( -2.805 -0.487 0.938) 2.997 2.426 ( -1.591 1.369 -2.717) 3.434 2.447 ( -2.298 3.104 -1.983) 4.341 2.495 ( -0.169 -0.474 1.199) 1.300 2.538 ( 0.158 0.246 0.904) 0.950 2.565 ( 0.538 -2.419 2.477) 3.504 2.585 ( -0.128 -2.106 -1.177) 2.416 2.629 ( -0.468 0.750 -2.028) 2.213 2.654 ( 0.389 1.001 -1.846) 2.136 2.680 ( -0.992 -0.284 0.522) 1.156 2.711 ( -0.504 -1.154 -2.616) 2.904 2.751 ( 1.340 -0.470 0.382) 1.471 2.799 ( -0.624 -1.935 1.715) 2.660 2.826 ( -0.110 0.353 -2.011) 2.044 2.845 ( 0.010 -0.791 -2.143) 2.285 2.894 ( 2.999 2.059 0.671) 3.699 2.911 ( 3.378 1.427 -0.374) 3.686 2.950 ( 3.671 -1.318 0.745) 3.971 2.975 ( 2.120 -0.168 -0.944) 2.327 3.039 ( 0.693 0.565 1.907) 2.106 3.064 ( -0.187 0.170 2.502) 2.515 3.083 ( -0.619 0.328 0.120) 0.710 3.101 ( -0.495 0.182 -1.082) 1.204 3.139 ( -1.715 -2.186 0.160) 2.783 3.159 ( -1.723 -2.807 1.239) 3.519 3.166 ( -2.538 -0.481 -0.690) 2.674 3.193 ( -1.934 -1.517 -0.817) 2.591 3.254 ( 0.016 0.853 3.976) 4.067 3.294 ( 0.799 2.034 0.349) 2.213 3.302 ( 1.687 1.406 -1.672) 2.760 3.342 ( 2.202 -1.280 -0.339) 2.570 3.374 ( 0.131 -0.003 -1.048) 1.056 3.411 ( 1.490 -0.009 -2.048) 2.533 3.429 ( -1.296 1.236 1.742) 2.499 3.462 ( 0.282 1.272 0.009) 1.303 3.476 ( 1.238 1.167 0.219) 1.715 3.496 ( 0.983 0.572 -0.392) 1.204 3.512 ( -0.068 -0.350 -0.595) 0.693 3.544 ( 0.054 -2.042 -2.178) 2.986 3.606 ( -1.598 1.727 2.542) 3.464 3.645 ( -1.014 0.943 1.575) 2.098 3.675 ( -0.753 -1.060 -0.498) 1.392 3.708 ( -1.071 0.224 -0.680) 1.288 3.732 ( 1.839 1.207 2.240) 3.139 3.779 ( 1.619 1.901 -1.591) 2.961 3.806 ( 0.814 -1.925 0.371) 2.123 3.830 ( 0.787 -0.976 -1.410) 1.887 3.895 ( -0.619 -0.193 3.166) 3.231 3.917 ( -1.480 0.062 1.470) 2.087 3.932 ( -0.171 -0.960 -0.426) 1.064 3.950 ( -0.644 -1.804 -0.734) 2.051 4.009 ( 0.571 -0.055 -0.342) 0.668 4.019 ( 2.297 -0.355 -0.965) 2.516 4.053 ( -0.544 -0.951 -0.170) 1.109 4.066 ( 0.640 -0.876 -0.834) 1.369 4.118 ( -0.089 -0.031 1.517) 1.520 4.144 ( 0.474 0.760 -0.438) 0.997 4.178 ( -1.334 -0.663 1.265) 1.955 4.229 ( -3.898 0.267 -3.411) 5.187 4.306 ( 0.273 -0.136 1.787) 1.813 4.318 ( -0.139 -0.398 1.211) 1.282 4.339 ( 0.120 0.361 -1.426) 1.476 4.348 ( -0.115 -0.302 -1.366) 1.404 4.542 ( 1.256 -0.209 0.766) 1.486 4.554 ( 1.501 -0.479 -0.369) 1.618 4.605 ( -1.117 -0.007 1.147) 1.601 4.636 ( -2.395 0.066 -1.933) 3.078 4.728 ( -0.567 0.991 1.505) 1.890 4.748 ( -0.851 -0.351 1.134) 1.460 4.756 ( 0.466 0.588 -0.837) 1.124 4.769 ( 0.279 -0.594 -0.909) 1.121 4.816 ( 0.992 -0.072 1.458) 1.765 4.828 ( -0.127 -0.076 1.070) 1.081 4.839 ( 0.128 -0.255 0.605) 0.669 4.853 ( -0.164 -0.012 -0.562) 0.586 4.867 ( 0.477 -0.532 -0.533) 0.892 4.875 ( 0.037 -0.397 0.236) 0.463 4.883 ( 0.491 -0.559 -0.665) 0.998 4.902 ( -0.339 -0.526 -1.217) 1.368 4.991 ( 1.626 0.039 0.516) 1.706 5.002 ( 2.037 0.126 -0.592) 2.125 5.047 ( -0.175 -0.085 0.836) 0.858 5.074 ( -0.235 0.304 -2.141) 2.175 5.180 ( -0.899 1.045 2.145) 2.550 5.186 ( -0.922 0.554 0.959) 1.441 5.202 ( -0.480 0.093 -0.416) 0.642 5.225 ( -1.341 0.502 -1.572) 2.127 5.257 ( 0.140 0.245 0.768) 0.818 5.266 ( -0.188 -0.074 0.684) 0.713 5.272 ( 0.448 0.086 -0.719) 0.852 5.281 ( 0.070 -0.053 -0.636) 0.642 6.334 ( 0.359 -0.095 0.065) 0.377 6.335 ( 0.316 -0.053 -0.042) 0.323 6.347 ( -0.220 -0.020 0.054) 0.227 6.349 ( -0.257 -0.035 -0.098) 0.278 6.747 ( 0.426 0.430 0.099) 0.613 6.749 ( 0.442 0.366 -0.090) 0.581 6.769 ( -0.456 0.529 0.091) 0.704 6.770 ( -0.428 0.456 -0.085) 0.631 7.057 ( 0.124 -0.055 0.878) 0.889 7.064 ( -0.195 -0.045 0.617) 0.649 7.073 ( 0.124 -0.040 -0.645) 0.658 7.076 ( -0.004 -0.082 -0.599) 0.604 7.418 ( 0.245 -0.110 0.628) 0.683 7.432 ( 0.022 -0.053 -0.368) 0.372 7.433 ( -0.189 -0.182 0.027) 0.264 7.443 ( -0.148 -0.096 -0.505) 0.535 8.115 ( 0.068 0.230 0.272) 0.363 8.117 ( 0.012 0.093 0.146) 0.173 8.122 ( 0.111 -0.049 -0.098) 0.156 8.123 ( 0.082 -0.152 -0.193) 0.259 8.239 ( 0.841 -0.558 0.403) 1.086 8.247 ( 0.877 -0.399 -0.401) 1.043 8.280 ( -0.929 -0.587 0.544) 1.226 8.291 ( -0.758 -0.546 -0.459) 1.041 8.516 ( 0.759 0.060 0.300) 0.818 8.523 ( 0.848 0.105 -0.339) 0.919 8.554 ( -0.844 0.312 0.448) 1.005 8.563 ( -0.842 0.322 -0.432) 0.999 8.761 ( 0.171 0.010 0.636) 0.659 8.766 ( -0.005 0.281 0.204) 0.347 8.774 ( -0.008 -0.114 -0.224) 0.252 8.779 ( -0.191 -0.397 -0.699) 0.826 9.333 ( -0.080 -0.398 1.028) 1.105 9.336 ( -0.149 -0.601 1.407) 1.538 9.352 ( 0.321 -0.099 -0.851) 0.915 9.364 ( -0.197 -1.108 -1.264) 1.692 9.686 ( 1.670 0.046 0.697) 1.810 9.699 ( 1.450 0.082 -0.577) 1.563 9.757 ( -1.301 0.206 0.109) 1.322 9.761 ( -1.093 0.212 -0.229) 1.137 10.065 ( 1.640 0.150 1.027) 1.941 10.089 ( 2.253 0.397 -1.343) 2.653 10.154 ( -2.037 0.335 1.807) 2.744 10.195 ( -2.108 0.635 -2.130) 3.063 10.305 ( 0.907 0.416 0.771) 1.261 10.316 ( 0.982 0.786 -0.337) 1.302 10.349 ( -0.940 -0.353 0.689) 1.217 10.361 ( -0.847 0.094 -0.519) 0.998 13.156 ( 0.283 0.116 5.526) 5.534 13.171 ( -0.239 -0.018 5.282) 5.287 13.289 ( 0.023 -0.083 -7.674) 7.675 13.313 ( -0.487 -0.735 -9.096) 9.138 13.579 ( 1.742 0.225 5.517) 5.790 13.654 ( 1.511 1.025 0.367) 1.862 13.680 ( -0.709 -1.573 3.472) 3.877 13.768 ( -1.713 -0.212 -3.310) 3.733 14.607 ( 0.547 -0.218 0.278) 0.652 14.612 ( 0.555 -0.281 -0.237) 0.666 14.640 ( -0.860 -0.267 0.215) 0.926 14.644 ( -0.749 -0.323 -0.169) 0.833 14.791 ( 0.240 0.291 1.193) 1.251 14.800 ( -0.136 0.141 0.982) 1.001 14.818 ( 0.138 0.174 -1.410) 1.427 14.823 ( 0.037 0.029 -1.180) 1.181 15.075 ( 0.078 0.062 0.508) 0.518 15.080 ( 0.006 0.149 0.402) 0.429 15.086 ( 0.023 -0.142 -0.382) 0.408 15.091 ( 0.009 -0.102 -0.397) 0.410 15.441 ( 0.103 -0.437 0.595) 0.745 15.447 ( -0.127 -0.428 0.240) 0.507 15.451 ( 0.097 -0.452 -0.235) 0.519 15.453 ( -0.000 -0.536 -0.503) 0.735 ======================= Grid point 52 (24/24) ======================= q-point: (-0.50 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 0.000 1.429 0.201) 1.443 0.678 ( 0.000 1.811 -2.875) 3.398 0.682 ( -0.000 -2.817 1.387) 3.140 0.706 ( 0.000 -1.742 0.303) 1.768 0.797 ( 0.000 0.550 6.790) 6.813 0.821 ( 0.000 -1.597 5.336) 5.570 0.938 ( 0.000 3.535 -5.936) 6.909 0.980 ( 0.000 2.349 -9.203) 9.498 1.072 ( 0.000 -2.210 2.647) 3.448 1.099 ( 0.000 -4.052 -0.547) 4.089 1.119 ( 0.000 2.012 -0.300) 2.034 1.135 ( -0.000 0.555 -3.478) 3.522 1.190 ( 0.000 2.107 0.516) 2.169 1.213 ( -0.000 1.176 3.618) 3.804 1.264 ( 0.000 2.536 -5.032) 5.635 1.295 ( 0.000 1.092 -3.500) 3.666 1.419 ( 0.000 1.543 0.673) 1.683 1.441 ( 0.000 2.178 -0.570) 2.251 1.477 ( 0.000 -3.525 2.780) 4.489 1.506 ( 0.000 -2.754 1.871) 3.330 1.548 ( 0.000 0.016 3.117) 3.117 1.582 ( 0.000 -1.871 4.857) 5.205 1.598 ( 0.000 -0.883 1.796) 2.001 1.620 ( 0.000 -3.329 2.972) 4.463 1.644 ( -0.000 1.896 -3.716) 4.171 1.681 ( 0.000 -0.798 -2.607) 2.726 1.691 ( -0.000 0.468 -3.906) 3.934 1.724 ( 0.000 -2.446 -4.003) 4.692 1.809 ( 0.000 2.264 2.905) 3.682 1.841 ( 0.000 -0.971 2.947) 3.103 1.872 ( 0.000 0.383 -2.802) 2.828 1.889 ( 0.000 0.242 -1.795) 1.812 1.918 ( 0.000 0.580 3.155) 3.208 1.947 ( 0.000 -1.733 3.113) 3.563 1.970 ( -0.000 0.778 -1.033) 1.293 1.984 ( 0.000 -1.010 -0.934) 1.376 2.212 ( 0.000 0.270 3.858) 3.867 2.226 ( 0.000 -1.193 5.622) 5.747 2.277 ( 0.000 3.004 -1.040) 3.179 2.321 ( 0.000 -1.217 -2.854) 3.103 2.336 ( 0.000 1.442 0.108) 1.446 2.344 ( 0.000 0.355 0.480) 0.597 2.407 ( 0.000 4.468 -1.581) 4.740 2.426 ( 0.000 2.724 -5.248) 5.913 2.492 ( 0.000 0.560 0.942) 1.096 2.542 ( 0.000 -4.036 4.972) 6.404 2.558 ( 0.000 -2.353 -0.586) 2.425 2.573 ( 0.000 -3.174 0.941) 3.311 2.630 ( 0.000 2.570 -1.235) 2.851 2.662 ( 0.000 -1.430 -1.312) 1.940 2.685 ( -0.000 -0.313 -4.480) 4.491 2.688 ( 0.000 0.487 -1.994) 2.053 2.767 ( 0.000 -2.227 -0.048) 2.227 2.784 ( 0.000 -3.014 3.628) 4.717 2.826 ( 0.000 1.251 -2.655) 2.935 2.849 ( 0.000 -0.917 -1.676) 1.911 2.948 ( 0.000 2.232 1.234) 2.551 2.969 ( -0.000 1.182 1.885) 2.225 2.979 ( 0.000 3.248 0.230) 3.256 3.006 ( 0.000 1.095 -1.052) 1.519 3.043 ( 0.000 0.013 2.378) 2.378 3.049 ( 0.000 -0.225 1.637) 1.653 3.077 ( 0.000 -0.592 0.319) 0.673 3.092 ( -0.000 -0.603 -1.334) 1.464 3.127 ( -0.000 -3.156 0.992) 3.309 3.130 ( 0.000 -3.141 0.948) 3.281 3.151 ( 0.000 -1.778 -2.322) 2.925 3.152 ( -0.000 -1.237 -1.608) 2.029 3.278 ( -0.000 1.557 3.532) 3.860 3.280 ( 0.000 1.425 0.866) 1.668 3.327 ( 0.000 3.091 -3.423) 4.612 3.364 ( 0.000 0.322 -3.346) 3.362 3.391 ( 0.000 0.397 0.158) 0.427 3.394 ( -0.000 -0.640 2.483) 2.564 3.433 ( 0.000 0.669 -3.053) 3.126 3.444 ( 0.000 0.222 -2.192) 2.203 3.499 ( 0.000 1.320 0.551) 1.430 3.512 ( 0.000 -0.486 1.889) 1.950 3.522 ( 0.000 0.731 -2.203) 2.321 3.538 ( 0.000 0.049 -0.670) 0.672 3.598 ( 0.000 0.919 1.633) 1.874 3.632 ( 0.000 -1.422 4.240) 4.472 3.654 ( -0.000 1.252 -2.801) 3.068 3.699 ( 0.000 -2.759 -1.677) 3.229 3.760 ( 0.000 2.510 4.585) 5.227 3.803 ( 0.000 -0.908 3.750) 3.859 3.818 ( 0.000 0.642 -0.321) 0.718 3.822 ( -0.000 -1.621 2.532) 3.006 3.895 ( 0.000 -0.319 1.494) 1.528 3.896 ( -0.000 0.686 0.734) 1.005 3.936 ( 0.000 -1.912 -1.600) 2.494 3.939 ( -0.000 -2.003 -2.387) 3.116 4.025 ( 0.000 0.165 0.784) 0.801 4.028 ( -0.000 -0.124 0.453) 0.469 4.064 ( -0.000 0.056 -2.589) 2.589 4.073 ( 0.000 -0.817 -3.098) 3.203 4.126 ( -0.000 0.491 1.526) 1.603 4.139 ( 0.000 -0.523 1.626) 1.708 4.164 ( 0.000 0.422 -1.866) 1.913 4.172 ( -0.000 -0.252 -1.340) 1.363 4.310 ( 0.000 0.033 1.460) 1.461 4.315 ( 0.000 -0.449 1.714) 1.771 4.341 ( 0.000 0.282 -1.465) 1.492 4.346 ( 0.000 -0.159 -1.234) 1.245 4.572 ( -0.000 -0.050 0.593) 0.595 4.576 ( 0.000 -0.419 0.713) 0.827 4.588 ( -0.000 0.028 -0.991) 0.991 4.592 ( 0.000 -0.264 -0.840) 0.881 4.724 ( 0.000 0.660 2.195) 2.293 4.735 ( 0.000 -0.512 2.396) 2.451 4.766 ( 0.000 0.565 -1.879) 1.962 4.774 ( 0.000 -0.284 -1.409) 1.437 4.823 ( 0.000 0.230 1.204) 1.225 4.827 ( 0.000 -0.181 1.081) 1.096 4.844 ( -0.000 -0.304 0.134) 0.332 4.846 ( 0.000 -0.162 0.018) 0.163 4.870 ( 0.000 -0.327 -0.535) 0.627 4.874 ( 0.000 -0.977 0.226) 1.002 4.890 ( 0.000 0.043 -1.420) 1.421 4.898 ( 0.000 -0.762 -1.243) 1.457 5.025 ( 0.000 0.501 0.693) 0.856 5.033 ( 0.000 -0.308 0.998) 1.044 5.045 ( -0.000 0.659 -1.425) 1.570 5.053 ( 0.000 -0.078 -1.059) 1.062 5.170 ( 0.000 0.699 1.722) 1.859 5.174 ( -0.000 0.346 1.734) 1.768 5.202 ( -0.000 0.603 -1.498) 1.615 5.204 ( 0.000 0.378 -1.390) 1.441 5.260 ( 0.000 0.067 0.957) 0.960 5.262 ( -0.000 -0.051 1.072) 1.073 5.278 ( 0.000 0.204 -0.803) 0.829 5.281 ( -0.000 -0.051 -0.787) 0.788 6.341 ( -0.286 -0.022 0.036) 0.289 6.341 ( 0.286 -0.022 0.037) 0.290 6.342 ( -0.000 -0.051 -0.039) 0.064 6.342 ( 0.000 -0.084 -0.043) 0.095 6.757 ( 0.000 0.528 0.098) 0.537 6.758 ( -0.000 0.454 0.122) 0.470 6.760 ( 0.000 0.449 -0.116) 0.464 6.760 ( -0.000 0.375 -0.091) 0.386 7.060 ( 0.000 -0.037 0.798) 0.799 7.060 ( -0.000 -0.050 0.805) 0.807 7.075 ( 0.000 -0.046 -0.680) 0.681 7.075 ( -0.000 -0.066 -0.674) 0.677 7.423 ( 0.000 -0.055 0.573) 0.576 7.425 ( -0.000 -0.217 0.622) 0.659 7.437 ( 0.000 -0.017 -0.751) 0.751 7.439 ( 0.000 -0.169 -0.698) 0.718 8.117 ( -0.074 0.066 0.370) 0.383 8.117 ( 0.074 0.071 0.370) 0.384 8.124 ( -0.052 0.050 -0.298) 0.307 8.124 ( 0.052 0.053 -0.299) 0.308 8.258 ( -0.000 -0.485 0.505) 0.700 8.260 ( 0.000 -0.680 0.556) 0.878 8.269 ( -0.000 -0.465 -0.530) 0.705 8.270 ( 0.000 -0.658 -0.474) 0.811 8.534 ( 0.000 0.246 0.413) 0.481 8.535 ( -0.000 0.194 0.417) 0.460 8.543 ( 0.000 0.193 -0.446) 0.486 8.543 ( -0.000 0.169 -0.419) 0.452 8.763 ( 0.000 0.117 0.456) 0.471 8.766 ( 0.000 -0.144 0.518) 0.538 8.774 ( 0.000 -0.023 -0.563) 0.564 8.776 ( 0.000 -0.228 -0.465) 0.518 9.332 ( 0.000 -0.409 1.296) 1.359 9.334 ( 0.000 -0.553 1.331) 1.441 9.358 ( 0.000 -0.567 -1.176) 1.305 9.359 ( -0.000 -0.694 -1.130) 1.326 9.723 ( 0.000 0.205 0.386) 0.437 9.724 ( -0.000 0.135 0.407) 0.429 9.732 ( 0.000 0.209 -0.414) 0.464 9.733 ( -0.000 0.135 -0.398) 0.421 10.105 ( -0.000 0.557 1.757) 1.843 10.107 ( 0.000 0.414 1.642) 1.693 10.143 ( 0.000 0.426 -1.949) 1.995 10.145 ( -0.000 0.210 -2.085) 2.096 10.323 ( 0.000 0.443 0.865) 0.971 10.328 ( -0.000 -0.088 0.918) 0.922 10.339 ( 0.000 0.404 -0.685) 0.795 10.342 ( -0.000 0.015 -0.516) 0.516 13.163 ( 0.000 0.122 5.194) 5.195 13.165 ( 0.000 -0.174 5.555) 5.558 13.291 ( 0.000 0.552 -8.098) 8.117 13.305 ( 0.000 -0.874 -8.836) 8.880 13.609 ( 0.000 1.294 6.682) 6.807 13.641 ( 0.000 -1.970 6.511) 6.802 13.710 ( -0.000 0.900 -3.953) 4.054 13.731 ( 0.000 -1.221 -3.016) 3.254 14.621 ( -0.000 -0.128 0.227) 0.260 14.623 ( 0.000 -0.337 0.299) 0.451 14.626 ( -0.000 -0.191 -0.274) 0.334 14.628 ( 0.000 -0.411 -0.208) 0.461 14.796 ( -0.000 0.192 1.138) 1.154 14.796 ( 0.000 0.174 1.173) 1.186 14.821 ( 0.000 0.155 -1.314) 1.324 14.822 ( 0.000 0.061 -1.326) 1.328 15.076 ( 0.000 0.225 0.506) 0.554 15.080 ( 0.000 -0.136 0.615) 0.630 15.087 ( 0.000 0.138 -0.561) 0.578 15.090 ( 0.000 -0.219 -0.448) 0.498 15.444 ( -0.000 -0.399 0.434) 0.590 15.444 ( 0.000 -0.456 0.455) 0.644 15.452 ( 0.000 -0.457 -0.408) 0.613 15.453 ( 0.000 -0.525 -0.394) 0.656 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/17136 10.0 1.441 0.840 1.438 0.000 0.000 0.000 3/17136 20.0 0.390 0.269 0.400 0.000 0.000 0.000 3/17136 30.0 0.214 0.165 0.226 0.000 0.000 0.000 3/17136 40.0 0.148 0.122 0.161 0.000 0.000 0.000 3/17136 50.0 0.114 0.098 0.126 0.000 0.000 0.000 3/17136 60.0 0.093 0.082 0.105 0.000 0.000 0.000 3/17136 70.0 0.079 0.071 0.090 0.000 0.000 0.000 3/17136 80.0 0.069 0.062 0.080 0.000 0.000 0.000 3/17136 90.0 0.061 0.056 0.072 0.000 0.000 0.000 3/17136 100.0 0.055 0.051 0.066 0.000 0.000 0.000 3/17136 110.0 0.051 0.046 0.061 0.000 0.000 0.000 3/17136 120.0 0.047 0.043 0.057 0.000 0.000 0.000 3/17136 130.0 0.043 0.040 0.054 0.000 0.000 0.000 3/17136 140.0 0.041 0.037 0.052 0.000 0.000 0.000 3/17136 150.0 0.038 0.035 0.050 0.000 0.000 0.000 3/17136 160.0 0.036 0.033 0.048 0.000 0.000 0.000 3/17136 170.0 0.034 0.031 0.047 0.000 0.000 0.000 3/17136 180.0 0.032 0.030 0.045 0.000 0.000 0.000 3/17136 190.0 0.031 0.028 0.044 0.000 0.000 0.000 3/17136 200.0 0.030 0.027 0.043 0.000 0.000 0.000 3/17136 210.0 0.028 0.026 0.042 0.000 0.000 0.000 3/17136 220.0 0.027 0.025 0.041 0.000 0.000 0.000 3/17136 230.0 0.026 0.024 0.040 0.000 0.000 0.000 3/17136 240.0 0.025 0.023 0.040 0.000 0.000 0.000 3/17136 250.0 0.024 0.022 0.039 0.000 0.000 0.000 3/17136 260.0 0.024 0.022 0.038 0.000 0.000 0.000 3/17136 270.0 0.023 0.021 0.037 0.000 0.000 0.000 3/17136 280.0 0.022 0.020 0.037 0.000 0.000 0.000 3/17136 290.0 0.021 0.020 0.036 0.000 0.000 0.000 3/17136 300.0 0.021 0.019 0.035 0.000 0.000 0.000 3/17136 310.0 0.020 0.018 0.035 0.000 0.000 0.000 3/17136 320.0 0.020 0.018 0.034 0.000 0.000 0.000 3/17136 330.0 0.019 0.017 0.034 0.000 0.000 0.000 3/17136 340.0 0.019 0.017 0.033 0.000 0.000 0.000 3/17136 350.0 0.018 0.017 0.032 0.000 0.000 0.000 3/17136 360.0 0.018 0.016 0.032 0.000 0.000 0.000 3/17136 370.0 0.017 0.016 0.031 0.000 0.000 0.000 3/17136 380.0 0.017 0.015 0.031 0.000 0.000 0.000 3/17136 390.0 0.016 0.015 0.030 0.000 0.000 0.000 3/17136 400.0 0.016 0.015 0.030 0.000 0.000 0.000 3/17136 410.0 0.016 0.014 0.030 0.000 0.000 0.000 3/17136 420.0 0.015 0.014 0.029 0.000 0.000 0.000 3/17136 430.0 0.015 0.014 0.029 0.000 0.000 0.000 3/17136 440.0 0.015 0.013 0.028 0.000 0.000 0.000 3/17136 450.0 0.014 0.013 0.028 0.000 0.000 0.000 3/17136 460.0 0.014 0.013 0.027 0.000 0.000 0.000 3/17136 470.0 0.014 0.013 0.027 0.000 0.000 0.000 3/17136 480.0 0.014 0.012 0.027 0.000 0.000 0.000 3/17136 490.0 0.013 0.012 0.026 0.000 0.000 0.000 3/17136 500.0 0.013 0.012 0.026 0.000 0.000 0.000 3/17136 510.0 0.013 0.012 0.026 0.000 0.000 0.000 3/17136 520.0 0.013 0.012 0.025 0.000 0.000 0.000 3/17136 530.0 0.012 0.011 0.025 0.000 0.000 0.000 3/17136 540.0 0.012 0.011 0.025 0.000 0.000 0.000 3/17136 550.0 0.012 0.011 0.024 0.000 0.000 0.000 3/17136 560.0 0.012 0.011 0.024 0.000 0.000 0.000 3/17136 570.0 0.012 0.011 0.024 0.000 0.000 0.000 3/17136 580.0 0.011 0.010 0.023 0.000 0.000 0.000 3/17136 590.0 0.011 0.010 0.023 0.000 0.000 0.000 3/17136 600.0 0.011 0.010 0.023 0.000 0.000 0.000 3/17136 610.0 0.011 0.010 0.023 0.000 0.000 0.000 3/17136 620.0 0.011 0.010 0.022 0.000 0.000 0.000 3/17136 630.0 0.011 0.010 0.022 0.000 0.000 0.000 3/17136 640.0 0.010 0.010 0.022 0.000 0.000 0.000 3/17136 650.0 0.010 0.009 0.022 0.000 0.000 0.000 3/17136 660.0 0.010 0.009 0.021 0.000 0.000 0.000 3/17136 670.0 0.010 0.009 0.021 0.000 0.000 0.000 3/17136 680.0 0.010 0.009 0.021 0.000 0.000 0.000 3/17136 690.0 0.010 0.009 0.021 0.000 0.000 0.000 3/17136 700.0 0.010 0.009 0.020 0.000 0.000 0.000 3/17136 710.0 0.009 0.009 0.020 0.000 0.000 0.000 3/17136 720.0 0.009 0.009 0.020 0.000 0.000 0.000 3/17136 730.0 0.009 0.008 0.020 0.000 0.000 0.000 3/17136 740.0 0.009 0.008 0.020 0.000 0.000 0.000 3/17136 750.0 0.009 0.008 0.019 0.000 0.000 0.000 3/17136 760.0 0.009 0.008 0.019 0.000 0.000 0.000 3/17136 770.0 0.009 0.008 0.019 0.000 0.000 0.000 3/17136 780.0 0.009 0.008 0.019 0.000 0.000 0.000 3/17136 790.0 0.009 0.008 0.019 0.000 0.000 0.000 3/17136 800.0 0.008 0.008 0.018 0.000 0.000 0.000 3/17136 810.0 0.008 0.008 0.018 0.000 0.000 0.000 3/17136 820.0 0.008 0.008 0.018 0.000 0.000 0.000 3/17136 830.0 0.008 0.007 0.018 0.000 0.000 0.000 3/17136 840.0 0.008 0.007 0.018 0.000 0.000 0.000 3/17136 850.0 0.008 0.007 0.018 0.000 0.000 0.000 3/17136 860.0 0.008 0.007 0.017 0.000 0.000 0.000 3/17136 870.0 0.008 0.007 0.017 0.000 0.000 0.000 3/17136 880.0 0.008 0.007 0.017 0.000 0.000 0.000 3/17136 890.0 0.008 0.007 0.017 0.000 0.000 0.000 3/17136 900.0 0.008 0.007 0.017 0.000 0.000 0.000 3/17136 910.0 0.008 0.007 0.017 0.000 0.000 0.000 3/17136 920.0 0.007 0.007 0.016 0.000 0.000 0.000 3/17136 930.0 0.007 0.007 0.016 0.000 0.000 0.000 3/17136 940.0 0.007 0.007 0.016 0.000 0.000 0.000 3/17136 950.0 0.007 0.007 0.016 0.000 0.000 0.000 3/17136 960.0 0.007 0.007 0.016 0.000 0.000 0.000 3/17136 970.0 0.007 0.006 0.016 0.000 0.000 0.000 3/17136 980.0 0.007 0.006 0.016 0.000 0.000 0.000 3/17136 990.0 0.007 0.006 0.016 0.000 0.000 0.000 3/17136 1000.0 0.007 0.006 0.015 0.000 0.000 0.000 3/17136 Thermal conductivity related properties were written into "kappa-m473.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:28:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|