----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:53:34]------------------------- 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: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.775652900403523 0.000000000000000 0.000000000000000 b 0.000000000000000 7.170012160000000 0.000000000000000 c -0.140369883274737 0.000000000000000 16.669056873046504 Atomic positions (fractional): *1 Al 0.18640908903071 0.71280528579728 0.32847283864584 26.982 2 Al 0.81359091096929 0.21280528579728 0.17152716135415 26.982 3 Al 0.81359091096929 0.28719471420272 0.67152716135416 26.982 4 Al 0.18640908903071 0.78719471420272 0.82847283864584 26.982 *5 Al 0.59523340046457 0.20949390979216 0.23046419917910 26.982 6 Al 0.40476659953543 0.70949390979216 0.26953580082090 26.982 7 Al 0.40476659953543 0.79050609020784 0.76953580082090 26.982 8 Al 0.59523340046457 0.29050609020784 0.73046419917910 26.982 *9 Al 0.31688673517771 0.23091236963154 0.32249403839217 26.982 10 Al 0.68311326482229 0.73091236963155 0.17750596160783 26.982 11 Al 0.68311326482229 0.76908763036845 0.67750596160783 26.982 12 Al 0.31688673517771 0.26908763036846 0.82249403839217 26.982 *13 Al 0.09536013146877 0.23433911110287 0.26140195039975 26.982 14 Al 0.90463986853123 0.73433911110287 0.23859804960025 26.982 15 Al 0.90463986853123 0.76566088889713 0.73859804960025 26.982 16 Al 0.09536013146877 0.26566088889713 0.76140195039975 26.982 *17 K 0.64115625606899 0.02702912881617 0.49162704444171 39.098 18 K 0.35884374393101 0.52702912881617 0.00837295555829 39.098 19 K 0.35884374393101 0.97297087118383 0.50837295555829 39.098 20 K 0.64115625606899 0.47297087118383 0.99162704444171 39.098 *21 K 0.15049927257717 0.45554351379960 0.51900664148071 39.098 22 K 0.84950072742283 0.95554351379960 0.98099335851929 39.098 23 K 0.84950072742283 0.54445648620040 0.48099335851929 39.098 24 K 0.15049927257717 0.04445648620041 0.01900664148071 39.098 *25 K 0.42649450251977 0.46919980860833 0.60994195089232 39.098 26 K 0.57350549748022 0.96919980860833 0.89005804910768 39.098 27 K 0.57350549748022 0.53080019139167 0.39005804910768 39.098 28 K 0.42649450251977 0.03080019139167 0.10994195089232 39.098 *29 K 0.94274524869798 0.04755143645475 0.39636930551917 39.098 30 K 0.05725475130202 0.54755143645475 0.10363069448083 39.098 31 K 0.05725475130202 0.95244856354525 0.60363069448083 39.098 32 K 0.94274524869798 0.45244856354525 0.89636930551917 39.098 *33 Sb 0.47410778176106 0.03385832032620 0.32577985089425 121.760 34 Sb 0.52589221823894 0.53385832032620 0.17422014910575 121.760 35 Sb 0.52589221823894 0.96614167967380 0.67422014910575 121.760 36 Sb 0.47410778176106 0.46614167967380 0.82577985089425 121.760 *37 Sb 0.33558786383269 0.55057320157312 0.40299679794630 121.760 38 Sb 0.66441213616731 0.05057320157312 0.09700320205370 121.760 39 Sb 0.66441213616731 0.44942679842688 0.59700320205370 121.760 40 Sb 0.33558786383269 0.94942679842688 0.90299679794630 121.760 *41 Sb 0.17125781411188 0.05618740740071 0.38898845085123 121.760 42 Sb 0.82874218588812 0.55618740740071 0.11101154914877 121.760 43 Sb 0.82874218588812 0.94381259259929 0.61101154914877 121.760 44 Sb 0.17125781411188 0.44381259259929 0.88898845085123 121.760 *45 Sb 0.24867143909648 0.17662514161570 0.67593880439650 121.760 46 Sb 0.75132856090352 0.67662514161570 0.82406119560350 121.760 47 Sb 0.75132856090352 0.82337485838430 0.32406119560350 121.760 48 Sb 0.24867143909648 0.32337485838430 0.17593880439650 121.760 *49 Sb 0.02322864280167 0.53734974499199 0.33422913812389 121.760 50 Sb 0.97677135719833 0.03734974499199 0.16577086187611 121.760 51 Sb 0.97677135719833 0.46265025500801 0.66577086187611 121.760 52 Sb 0.02322864280167 0.96265025500801 0.83422913812389 121.760 *53 Sb 0.25161314129242 0.77268461965546 0.67907995187394 121.760 54 Sb 0.74838685870758 0.27268461965546 0.82092004812606 121.760 55 Sb 0.74838685870758 0.22731538034454 0.32092004812606 121.760 56 Sb 0.25161314129242 0.72731538034454 0.17907995187394 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.775652900403523 0.000000000000000 0.000000000000000 b 0.000000000000000 7.170012160000000 0.000000000000000 c -0.140369883274737 0.000000000000000 16.669056873046504 Atomic positions (fractional): *1 Al 0.18640908903071 0.71280528579728 0.32847283864584 26.982 > 1 2 Al 0.81359091096929 0.21280528579728 0.17152716135415 26.982 > 2 3 Al 0.81359091096929 0.28719471420272 0.67152716135416 26.982 > 3 4 Al 0.18640908903071 0.78719471420272 0.82847283864584 26.982 > 4 *5 Al 0.59523340046457 0.20949390979216 0.23046419917910 26.982 > 5 6 Al 0.40476659953543 0.70949390979216 0.26953580082090 26.982 > 6 7 Al 0.40476659953543 0.79050609020784 0.76953580082090 26.982 > 7 8 Al 0.59523340046457 0.29050609020784 0.73046419917910 26.982 > 8 *9 Al 0.31688673517771 0.23091236963154 0.32249403839217 26.982 > 9 10 Al 0.68311326482229 0.73091236963155 0.17750596160783 26.982 > 10 11 Al 0.68311326482229 0.76908763036845 0.67750596160783 26.982 > 11 12 Al 0.31688673517771 0.26908763036846 0.82249403839217 26.982 > 12 *13 Al 0.09536013146877 0.23433911110287 0.26140195039975 26.982 > 13 14 Al 0.90463986853123 0.73433911110287 0.23859804960025 26.982 > 14 15 Al 0.90463986853123 0.76566088889713 0.73859804960025 26.982 > 15 16 Al 0.09536013146877 0.26566088889713 0.76140195039975 26.982 > 16 *17 K 0.64115625606899 0.02702912881617 0.49162704444171 39.098 > 17 18 K 0.35884374393101 0.52702912881617 0.00837295555829 39.098 > 18 19 K 0.35884374393101 0.97297087118383 0.50837295555829 39.098 > 19 20 K 0.64115625606899 0.47297087118383 0.99162704444171 39.098 > 20 *21 K 0.15049927257717 0.45554351379960 0.51900664148071 39.098 > 21 22 K 0.84950072742283 0.95554351379960 0.98099335851929 39.098 > 22 23 K 0.84950072742283 0.54445648620040 0.48099335851929 39.098 > 23 24 K 0.15049927257717 0.04445648620041 0.01900664148071 39.098 > 24 *25 K 0.42649450251977 0.46919980860833 0.60994195089232 39.098 > 25 26 K 0.57350549748022 0.96919980860833 0.89005804910768 39.098 > 26 27 K 0.57350549748022 0.53080019139167 0.39005804910768 39.098 > 27 28 K 0.42649450251977 0.03080019139167 0.10994195089232 39.098 > 28 *29 K 0.94274524869798 0.04755143645475 0.39636930551917 39.098 > 29 30 K 0.05725475130202 0.54755143645475 0.10363069448083 39.098 > 30 31 K 0.05725475130202 0.95244856354525 0.60363069448083 39.098 > 31 32 K 0.94274524869798 0.45244856354525 0.89636930551917 39.098 > 32 *33 Sb 0.47410778176106 0.03385832032620 0.32577985089425 121.760 > 33 34 Sb 0.52589221823894 0.53385832032620 0.17422014910575 121.760 > 34 35 Sb 0.52589221823894 0.96614167967380 0.67422014910575 121.760 > 35 36 Sb 0.47410778176106 0.46614167967380 0.82577985089425 121.760 > 36 *37 Sb 0.33558786383269 0.55057320157312 0.40299679794630 121.760 > 37 38 Sb 0.66441213616731 0.05057320157312 0.09700320205370 121.760 > 38 39 Sb 0.66441213616731 0.44942679842688 0.59700320205370 121.760 > 39 40 Sb 0.33558786383269 0.94942679842688 0.90299679794630 121.760 > 40 *41 Sb 0.17125781411188 0.05618740740071 0.38898845085123 121.760 > 41 42 Sb 0.82874218588812 0.55618740740071 0.11101154914877 121.760 > 42 43 Sb 0.82874218588812 0.94381259259929 0.61101154914877 121.760 > 43 44 Sb 0.17125781411188 0.44381259259929 0.88898845085123 121.760 > 44 *45 Sb 0.24867143909648 0.17662514161570 0.67593880439650 121.760 > 45 46 Sb 0.75132856090352 0.67662514161570 0.82406119560350 121.760 > 46 47 Sb 0.75132856090352 0.82337485838430 0.32406119560350 121.760 > 47 48 Sb 0.24867143909648 0.32337485838430 0.17593880439650 121.760 > 48 *49 Sb 0.02322864280167 0.53734974499199 0.33422913812389 121.760 > 49 50 Sb 0.97677135719833 0.03734974499199 0.16577086187611 121.760 > 50 51 Sb 0.97677135719833 0.46265025500801 0.66577086187611 121.760 > 51 52 Sb 0.02322864280167 0.96265025500801 0.83422913812389 121.760 > 52 *53 Sb 0.25161314129242 0.77268461965546 0.67907995187394 121.760 > 53 54 Sb 0.74838685870758 0.27268461965546 0.82092004812606 121.760 > 54 55 Sb 0.74838685870758 0.22731538034454 0.32092004812606 121.760 > 55 56 Sb 0.25161314129242 0.72731538034454 0.17907995187394 121.760 > 56 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.775652900403523 0.000000000000000 0.000000000000000 b 0.000000000000000 14.340024319999999 0.000000000000000 c -0.140369883274737 0.000000000000000 16.669056873046504 Atomic positions (fractional): *1 Al 0.18640908903071 0.35640264289864 0.32847283864584 26.982 > 1 2 Al 0.18640908903071 0.85640264289864 0.32847283864584 26.982 > 1 3 Al 0.81359091096929 0.10640264289864 0.17152716135415 26.982 > 2 4 Al 0.81359091096929 0.60640264289864 0.17152716135415 26.982 > 2 5 Al 0.81359091096929 0.14359735710136 0.67152716135416 26.982 > 3 6 Al 0.81359091096929 0.64359735710136 0.67152716135416 26.982 > 3 7 Al 0.18640908903071 0.39359735710136 0.82847283864584 26.982 > 4 8 Al 0.18640908903071 0.89359735710136 0.82847283864584 26.982 > 4 *9 Al 0.59523340046457 0.10474695489608 0.23046419917910 26.982 > 5 10 Al 0.59523340046457 0.60474695489608 0.23046419917910 26.982 > 5 11 Al 0.40476659953543 0.35474695489608 0.26953580082090 26.982 > 6 12 Al 0.40476659953543 0.85474695489608 0.26953580082090 26.982 > 6 13 Al 0.40476659953543 0.39525304510392 0.76953580082090 26.982 > 7 14 Al 0.40476659953543 0.89525304510392 0.76953580082090 26.982 > 7 15 Al 0.59523340046457 0.14525304510392 0.73046419917910 26.982 > 8 16 Al 0.59523340046457 0.64525304510392 0.73046419917910 26.982 > 8 *17 Al 0.31688673517771 0.11545618481577 0.32249403839217 26.982 > 9 18 Al 0.31688673517771 0.61545618481577 0.32249403839217 26.982 > 9 19 Al 0.68311326482229 0.36545618481577 0.17750596160783 26.982 > 10 20 Al 0.68311326482229 0.86545618481577 0.17750596160783 26.982 > 10 21 Al 0.68311326482229 0.38454381518423 0.67750596160783 26.982 > 11 22 Al 0.68311326482229 0.88454381518423 0.67750596160783 26.982 > 11 23 Al 0.31688673517771 0.13454381518423 0.82249403839217 26.982 > 12 24 Al 0.31688673517771 0.63454381518423 0.82249403839217 26.982 > 12 *25 Al 0.09536013146877 0.11716955555143 0.26140195039975 26.982 > 13 26 Al 0.09536013146877 0.61716955555143 0.26140195039975 26.982 > 13 27 Al 0.90463986853123 0.36716955555143 0.23859804960025 26.982 > 14 28 Al 0.90463986853123 0.86716955555143 0.23859804960025 26.982 > 14 29 Al 0.90463986853123 0.38283044444857 0.73859804960025 26.982 > 15 30 Al 0.90463986853123 0.88283044444857 0.73859804960025 26.982 > 15 31 Al 0.09536013146877 0.13283044444857 0.76140195039975 26.982 > 16 32 Al 0.09536013146877 0.63283044444857 0.76140195039975 26.982 > 16 *33 K 0.64115625606899 0.01351456440808 0.49162704444171 39.098 > 17 34 K 0.64115625606899 0.51351456440808 0.49162704444171 39.098 > 17 35 K 0.35884374393101 0.26351456440808 0.00837295555829 39.098 > 18 36 K 0.35884374393101 0.76351456440808 0.00837295555829 39.098 > 18 37 K 0.35884374393101 0.48648543559192 0.50837295555829 39.098 > 19 38 K 0.35884374393101 0.98648543559192 0.50837295555829 39.098 > 19 39 K 0.64115625606899 0.23648543559192 0.99162704444171 39.098 > 20 40 K 0.64115625606899 0.73648543559192 0.99162704444171 39.098 > 20 *41 K 0.15049927257717 0.22777175689980 0.51900664148071 39.098 > 21 42 K 0.15049927257717 0.72777175689980 0.51900664148071 39.098 > 21 43 K 0.84950072742283 0.47777175689980 0.98099335851929 39.098 > 22 44 K 0.84950072742283 0.97777175689980 0.98099335851929 39.098 > 22 45 K 0.84950072742283 0.27222824310020 0.48099335851929 39.098 > 23 46 K 0.84950072742283 0.77222824310020 0.48099335851929 39.098 > 23 47 K 0.15049927257717 0.02222824310020 0.01900664148071 39.098 > 24 48 K 0.15049927257717 0.52222824310020 0.01900664148071 39.098 > 24 *49 K 0.42649450251977 0.23459990430416 0.60994195089232 39.098 > 25 50 K 0.42649450251977 0.73459990430416 0.60994195089232 39.098 > 25 51 K 0.57350549748022 0.48459990430416 0.89005804910768 39.098 > 26 52 K 0.57350549748022 0.98459990430416 0.89005804910768 39.098 > 26 53 K 0.57350549748022 0.26540009569584 0.39005804910768 39.098 > 27 54 K 0.57350549748022 0.76540009569584 0.39005804910768 39.098 > 27 55 K 0.42649450251977 0.01540009569584 0.10994195089232 39.098 > 28 56 K 0.42649450251977 0.51540009569584 0.10994195089232 39.098 > 28 *57 K 0.94274524869798 0.02377571822737 0.39636930551917 39.098 > 29 58 K 0.94274524869798 0.52377571822737 0.39636930551917 39.098 > 29 59 K 0.05725475130202 0.27377571822737 0.10363069448083 39.098 > 30 60 K 0.05725475130202 0.77377571822737 0.10363069448083 39.098 > 30 61 K 0.05725475130202 0.47622428177263 0.60363069448083 39.098 > 31 62 K 0.05725475130202 0.97622428177263 0.60363069448083 39.098 > 31 63 K 0.94274524869798 0.22622428177263 0.89636930551917 39.098 > 32 64 K 0.94274524869798 0.72622428177263 0.89636930551917 39.098 > 32 *65 Sb 0.47410778176106 0.01692916016310 0.32577985089425 121.760 > 33 66 Sb 0.47410778176106 0.51692916016310 0.32577985089425 121.760 > 33 67 Sb 0.52589221823894 0.26692916016310 0.17422014910575 121.760 > 34 68 Sb 0.52589221823894 0.76692916016310 0.17422014910575 121.760 > 34 69 Sb 0.52589221823894 0.48307083983690 0.67422014910575 121.760 > 35 70 Sb 0.52589221823894 0.98307083983690 0.67422014910575 121.760 > 35 71 Sb 0.47410778176106 0.23307083983690 0.82577985089425 121.760 > 36 72 Sb 0.47410778176106 0.73307083983690 0.82577985089425 121.760 > 36 *73 Sb 0.33558786383269 0.27528660078656 0.40299679794630 121.760 > 37 74 Sb 0.33558786383269 0.77528660078656 0.40299679794630 121.760 > 37 75 Sb 0.66441213616731 0.02528660078656 0.09700320205370 121.760 > 38 76 Sb 0.66441213616731 0.52528660078656 0.09700320205370 121.760 > 38 77 Sb 0.66441213616731 0.22471339921344 0.59700320205370 121.760 > 39 78 Sb 0.66441213616731 0.72471339921344 0.59700320205370 121.760 > 39 79 Sb 0.33558786383269 0.47471339921344 0.90299679794630 121.760 > 40 80 Sb 0.33558786383269 0.97471339921344 0.90299679794630 121.760 > 40 *81 Sb 0.17125781411188 0.02809370370035 0.38898845085123 121.760 > 41 82 Sb 0.17125781411188 0.52809370370035 0.38898845085123 121.760 > 41 83 Sb 0.82874218588812 0.27809370370035 0.11101154914877 121.760 > 42 84 Sb 0.82874218588812 0.77809370370035 0.11101154914877 121.760 > 42 85 Sb 0.82874218588812 0.47190629629965 0.61101154914877 121.760 > 43 86 Sb 0.82874218588812 0.97190629629965 0.61101154914877 121.760 > 43 87 Sb 0.17125781411188 0.22190629629965 0.88898845085123 121.760 > 44 88 Sb 0.17125781411188 0.72190629629965 0.88898845085123 121.760 > 44 *89 Sb 0.24867143909648 0.08831257080785 0.67593880439650 121.760 > 45 90 Sb 0.24867143909648 0.58831257080785 0.67593880439650 121.760 > 45 91 Sb 0.75132856090352 0.33831257080785 0.82406119560350 121.760 > 46 92 Sb 0.75132856090352 0.83831257080785 0.82406119560350 121.760 > 46 93 Sb 0.75132856090352 0.41168742919215 0.32406119560350 121.760 > 47 94 Sb 0.75132856090352 0.91168742919215 0.32406119560350 121.760 > 47 95 Sb 0.24867143909648 0.16168742919215 0.17593880439650 121.760 > 48 96 Sb 0.24867143909648 0.66168742919215 0.17593880439650 121.760 > 48 *97 Sb 0.02322864280167 0.26867487249600 0.33422913812389 121.760 > 49 98 Sb 0.02322864280167 0.76867487249600 0.33422913812389 121.760 > 49 99 Sb 0.97677135719833 0.01867487249600 0.16577086187611 121.760 > 50 100 Sb 0.97677135719833 0.51867487249600 0.16577086187611 121.760 > 50 101 Sb 0.97677135719833 0.23132512750400 0.66577086187611 121.760 > 51 102 Sb 0.97677135719833 0.73132512750400 0.66577086187611 121.760 > 51 103 Sb 0.02322864280167 0.48132512750400 0.83422913812389 121.760 > 52 104 Sb 0.02322864280167 0.98132512750400 0.83422913812389 121.760 > 52 *105 Sb 0.25161314129242 0.38634230982773 0.67907995187394 121.760 > 53 106 Sb 0.25161314129242 0.88634230982773 0.67907995187394 121.760 > 53 107 Sb 0.74838685870758 0.13634230982773 0.82092004812606 121.760 > 54 108 Sb 0.74838685870758 0.63634230982773 0.82092004812606 121.760 > 54 109 Sb 0.74838685870758 0.11365769017227 0.32092004812606 121.760 > 55 110 Sb 0.74838685870758 0.61365769017227 0.32092004812606 121.760 > 55 111 Sb 0.25161314129242 0.36365769017227 0.17907995187394 121.760 > 56 112 Sb 0.25161314129242 0.86365769017227 0.17907995187394 121.760 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.3253727 0.0000000 0.0483386 0.0000000 12.0248714 0.0000000 0.0483112 0.0000000 7.9795306 -------------------------- Born effective charges -------------------------- 1 Al 2.4644822 0.2477311 -0.2216751 -0.3591316 2.0657033 0.7483704 0.1117406 0.0993320 0.5293814 2 Al 2.4644822 -0.2477311 -0.2216751 0.3591316 2.0657033 -0.7483704 0.1117406 -0.0993320 0.5293814 3 Al 2.4644822 0.2477311 -0.2216751 -0.3591316 2.0657033 0.7483704 0.1117406 0.0993320 0.5293814 4 Al 2.4644822 -0.2477311 -0.2216751 0.3591316 2.0657033 -0.7483704 0.1117406 -0.0993320 0.5293814 5 Al 2.3263467 -0.1291532 -0.7351177 -0.7313548 1.9143260 -0.8607657 -0.2810377 -0.1424977 0.6262538 6 Al 2.3263467 0.1291532 -0.7351177 0.7313548 1.9143260 0.8607657 -0.2810377 0.1424977 0.6262538 7 Al 2.3263467 -0.1291532 -0.7351177 -0.7313548 1.9143260 -0.8607657 -0.2810377 -0.1424977 0.6262538 8 Al 2.3263467 0.1291532 -0.7351177 0.7313548 1.9143260 0.8607657 -0.2810377 0.1424977 0.6262538 9 Al 2.3462020 -0.3324658 0.0713231 -0.1530249 2.1318542 -0.2123118 -0.0909167 -0.0356812 0.4164940 10 Al 2.3462020 0.3324658 0.0713231 0.1530249 2.1318542 0.2123118 -0.0909167 0.0356812 0.4164940 11 Al 2.3462020 -0.3324658 0.0713231 -0.1530249 2.1318542 -0.2123118 -0.0909167 -0.0356812 0.4164940 12 Al 2.3462020 0.3324658 0.0713231 0.1530249 2.1318542 0.2123118 -0.0909167 0.0356812 0.4164940 13 Al 2.3550925 0.0903446 0.5339646 0.0884982 2.0129205 0.2558523 0.3392497 0.0912513 0.5184259 14 Al 2.3550925 -0.0903446 0.5339646 -0.0884982 2.0129205 -0.2558523 0.3392497 -0.0912513 0.5184259 15 Al 2.3550925 0.0903446 0.5339646 0.0884982 2.0129205 0.2558523 0.3392497 0.0912513 0.5184259 16 Al 2.3550925 -0.0903446 0.5339646 -0.0884982 2.0129205 -0.2558523 0.3392497 -0.0912513 0.5184259 17 K 0.9917856 -0.0213508 0.0979497 -0.0569959 0.8545460 0.0036485 0.1437945 0.0468401 2.0302780 18 K 0.9917856 0.0213508 0.0979497 0.0569959 0.8545460 -0.0036485 0.1437945 -0.0468401 2.0302780 19 K 0.9917856 -0.0213508 0.0979497 -0.0569959 0.8545460 0.0036485 0.1437945 0.0468401 2.0302780 20 K 0.9917856 0.0213508 0.0979497 0.0569959 0.8545460 -0.0036485 0.1437945 -0.0468401 2.0302780 21 K 0.9831390 0.0117967 -0.0776014 0.0011910 0.9737788 -0.0203359 -0.1569429 0.0207383 2.0561688 22 K 0.9831390 -0.0117967 -0.0776014 -0.0011910 0.9737788 0.0203359 -0.1569429 -0.0207383 2.0561688 23 K 0.9831390 0.0117967 -0.0776014 0.0011910 0.9737788 -0.0203359 -0.1569429 0.0207383 2.0561688 24 K 0.9831390 -0.0117967 -0.0776014 -0.0011910 0.9737788 0.0203359 -0.1569429 -0.0207383 2.0561688 25 K 1.3104647 0.0134489 0.1347380 -0.0623716 1.2653134 0.0104775 0.1531451 -0.0266923 1.2981910 26 K 1.3104647 -0.0134489 0.1347380 0.0623716 1.2653134 -0.0104775 0.1531451 0.0266923 1.2981910 27 K 1.3104647 0.0134489 0.1347380 -0.0623716 1.2653134 0.0104775 0.1531451 -0.0266923 1.2981910 28 K 1.3104647 -0.0134489 0.1347380 0.0623716 1.2653134 -0.0104775 0.1531451 0.0266923 1.2981910 29 K 1.2642488 0.0648688 -0.1571360 0.1651507 1.1025590 -0.0262991 -0.1340559 0.0017655 1.3624576 30 K 1.2642488 -0.0648688 -0.1571360 -0.1651507 1.1025590 0.0262991 -0.1340559 -0.0017655 1.3624576 31 K 1.2642488 0.0648688 -0.1571360 0.1651507 1.1025590 -0.0262991 -0.1340559 0.0017655 1.3624576 32 K 1.2642488 -0.0648688 -0.1571360 -0.1651507 1.1025590 0.0262991 -0.1340559 -0.0017655 1.3624576 33 Sb -2.6373850 0.0815553 0.0018021 -0.2247156 -2.7689717 -0.0985285 0.1134560 -0.0742693 -1.1676609 34 Sb -2.6373850 -0.0815553 0.0018021 0.2247156 -2.7689717 0.0985285 0.1134560 0.0742693 -1.1676609 35 Sb -2.6373850 0.0815553 0.0018021 -0.2247156 -2.7689717 -0.0985285 0.1134560 -0.0742693 -1.1676609 36 Sb -2.6373850 -0.0815553 0.0018021 0.2247156 -2.7689717 0.0985285 0.1134560 0.0742693 -1.1676609 37 Sb -2.5980439 -0.0982885 0.0345709 0.2443225 -2.3708846 0.0048006 -0.2597447 0.1092105 -1.8155092 38 Sb -2.5980439 0.0982885 0.0345709 -0.2443225 -2.3708846 -0.0048006 -0.2597447 -0.1092105 -1.8155092 39 Sb -2.5980439 -0.0982885 0.0345709 0.2443225 -2.3708846 0.0048006 -0.2597447 0.1092105 -1.8155092 40 Sb -2.5980439 0.0982885 0.0345709 -0.2443225 -2.3708846 -0.0048006 -0.2597447 -0.1092105 -1.8155092 41 Sb -2.5522528 0.0948525 0.1271955 -0.2329327 -2.8047275 0.3398848 0.1506203 0.1861416 -1.6445816 42 Sb -2.5522528 -0.0948525 0.1271955 0.2329327 -2.8047275 -0.3398848 0.1506203 -0.1861416 -1.6445816 43 Sb -2.5522528 0.0948525 0.1271955 -0.2329327 -2.8047275 0.3398848 0.1506203 0.1861416 -1.6445816 44 Sb -2.5522528 -0.0948525 0.1271955 0.2329327 -2.8047275 -0.3398848 0.1506203 -0.1861416 -1.6445816 45 Sb -1.6174891 -0.1409258 0.1352259 0.0662510 -1.1462818 -0.2192334 0.0076916 0.0347962 -1.3800270 46 Sb -1.6174891 0.1409258 0.1352259 -0.0662510 -1.1462818 0.2192334 0.0076916 -0.0347962 -1.3800270 47 Sb -1.6174891 -0.1409258 0.1352259 0.0662510 -1.1462818 -0.2192334 0.0076916 0.0347962 -1.3800270 48 Sb -1.6174891 0.1409258 0.1352259 -0.0662510 -1.1462818 0.2192334 0.0076916 -0.0347962 -1.3800270 49 Sb -2.7523967 0.0210732 0.0300874 0.4677188 -2.4458233 -0.2387481 -0.1160820 -0.1015689 -1.2827403 50 Sb -2.7523967 -0.0210732 0.0300874 -0.4677188 -2.4458233 0.2387481 -0.1160820 0.1015689 -1.2827403 51 Sb -2.7523967 0.0210732 0.0300874 0.4677188 -2.4458233 -0.2387481 -0.1160820 -0.1015689 -1.2827403 52 Sb -2.7523967 -0.0210732 0.0300874 -0.4677188 -2.4458233 0.2387481 -0.1160820 0.1015689 -1.2827403 53 Sb -1.8841941 0.0421705 0.0246729 0.0810244 -0.7843123 0.1696904 0.0190822 -0.1267429 -1.5471316 54 Sb -1.8841941 -0.0421705 0.0246729 -0.0810244 -0.7843123 -0.1696904 0.0190822 0.1267429 -1.5471316 55 Sb -1.8841941 0.0421705 0.0246729 0.0810244 -0.7843123 0.1696904 0.0190822 -0.1267429 -1.5471316 56 Sb -1.8841941 -0.0421705 0.0246729 -0.0810244 -0.7843123 -0.1696904 0.0190822 0.1267429 -1.5471316 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7182 Number of blocks in projector: 7182 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: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 233 eigenvectors found. (2) Block: 500 / 568 (2) 237 eigenvectors found. (2) Block: 568 / 568 (2) 63 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 551 eigenvectors found. (1) Complementary block size: 67 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (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: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (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: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (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: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. Tree of FC basis block matrices: - (7182, 7057), data: False |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1568, 1541), data: False |-- (1568, 40), data: (1568, 67) @ (67, 40) |-- (568, 551), data: False |-- (568, 18), data: (568, 35) @ (35, 18) |-- (68, 63), data: True |-- (250, 237), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 1680 - Time: 1.877 Solver_block: 200 / 1680 - Time: 1.611 Solver_block: 300 / 1680 - Time: 1.614 Solver_block: 400 / 1680 - Time: 1.614 Solver_block: 500 / 1680 - Time: 1.615 Solver_block: 600 / 1680 - Time: 1.620 Solver_block: 700 / 1680 - Time: 1.611 Solver_block: 800 / 1680 - Time: 1.621 Solver_block: 900 / 1680 - Time: 1.617 Solver_block: 1000 / 1680 - Time: 1.612 Solver_block: 1100 / 1680 - Time: 1.610 Solver_block: 1200 / 1680 - Time: 1.612 Solver_block: 1300 / 1680 - Time: 1.616 Solver_block: 1400 / 1680 - Time: 1.614 Solver_block: 1500 / 1680 - Time: 1.610 Solver_block: 1600 / 1680 - Time: 1.617 Solver_block: 1680 / 1680 - Time: 1.324 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 28.245 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7182 Number of blocks in projector: 7182 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: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 233 eigenvectors found. (2) Block: 500 / 568 (2) 237 eigenvectors found. (2) Block: 568 / 568 (2) 63 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 551 eigenvectors found. (1) Complementary block size: 67 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (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: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (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: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (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: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. Tree of FC basis block matrices: - (7182, 7057), data: False |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1568, 1541), data: False |-- (1568, 40), data: (1568, 67) @ (67, 40) |-- (568, 551), data: False |-- (568, 18), data: (568, 35) @ (35, 18) |-- (68, 63), data: True |-- (250, 237), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) 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 03:55:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:55:14]------------------------- 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: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.775652900403523 0.000000000000000 0.000000000000000 b 0.000000000000000 7.170012160000000 0.000000000000000 c -0.140369883274737 0.000000000000000 16.669056873046504 Atomic positions (fractional): 1 Al 0.18640908903071 0.71280528579728 0.32847283864584 26.982 2 Al 0.81359091096929 0.21280528579728 0.17152716135415 26.982 3 Al 0.81359091096929 0.28719471420272 0.67152716135416 26.982 4 Al 0.18640908903071 0.78719471420272 0.82847283864584 26.982 5 Al 0.59523340046457 0.20949390979216 0.23046419917910 26.982 6 Al 0.40476659953543 0.70949390979216 0.26953580082090 26.982 7 Al 0.40476659953543 0.79050609020784 0.76953580082090 26.982 8 Al 0.59523340046457 0.29050609020784 0.73046419917910 26.982 9 Al 0.31688673517771 0.23091236963154 0.32249403839217 26.982 10 Al 0.68311326482229 0.73091236963155 0.17750596160783 26.982 11 Al 0.68311326482229 0.76908763036845 0.67750596160783 26.982 12 Al 0.31688673517771 0.26908763036846 0.82249403839217 26.982 13 Al 0.09536013146877 0.23433911110287 0.26140195039975 26.982 14 Al 0.90463986853123 0.73433911110287 0.23859804960025 26.982 15 Al 0.90463986853123 0.76566088889713 0.73859804960025 26.982 16 Al 0.09536013146877 0.26566088889713 0.76140195039975 26.982 17 K 0.64115625606899 0.02702912881617 0.49162704444171 39.098 18 K 0.35884374393101 0.52702912881617 0.00837295555829 39.098 19 K 0.35884374393101 0.97297087118383 0.50837295555829 39.098 20 K 0.64115625606899 0.47297087118383 0.99162704444171 39.098 21 K 0.15049927257717 0.45554351379960 0.51900664148071 39.098 22 K 0.84950072742283 0.95554351379960 0.98099335851929 39.098 23 K 0.84950072742283 0.54445648620040 0.48099335851929 39.098 24 K 0.15049927257717 0.04445648620041 0.01900664148071 39.098 25 K 0.42649450251977 0.46919980860833 0.60994195089232 39.098 26 K 0.57350549748022 0.96919980860833 0.89005804910768 39.098 27 K 0.57350549748022 0.53080019139167 0.39005804910768 39.098 28 K 0.42649450251977 0.03080019139167 0.10994195089232 39.098 29 K 0.94274524869798 0.04755143645475 0.39636930551917 39.098 30 K 0.05725475130202 0.54755143645475 0.10363069448083 39.098 31 K 0.05725475130202 0.95244856354525 0.60363069448083 39.098 32 K 0.94274524869798 0.45244856354525 0.89636930551917 39.098 33 Sb 0.47410778176106 0.03385832032620 0.32577985089425 121.760 34 Sb 0.52589221823894 0.53385832032620 0.17422014910575 121.760 35 Sb 0.52589221823894 0.96614167967380 0.67422014910575 121.760 36 Sb 0.47410778176106 0.46614167967380 0.82577985089425 121.760 37 Sb 0.33558786383269 0.55057320157312 0.40299679794630 121.760 38 Sb 0.66441213616731 0.05057320157312 0.09700320205370 121.760 39 Sb 0.66441213616731 0.44942679842688 0.59700320205370 121.760 40 Sb 0.33558786383269 0.94942679842688 0.90299679794630 121.760 41 Sb 0.17125781411188 0.05618740740071 0.38898845085123 121.760 42 Sb 0.82874218588812 0.55618740740071 0.11101154914877 121.760 43 Sb 0.82874218588812 0.94381259259929 0.61101154914877 121.760 44 Sb 0.17125781411188 0.44381259259929 0.88898845085123 121.760 45 Sb 0.24867143909648 0.17662514161570 0.67593880439650 121.760 46 Sb 0.75132856090352 0.67662514161570 0.82406119560350 121.760 47 Sb 0.75132856090352 0.82337485838430 0.32406119560350 121.760 48 Sb 0.24867143909648 0.32337485838430 0.17593880439650 121.760 49 Sb 0.02322864280167 0.53734974499199 0.33422913812389 121.760 50 Sb 0.97677135719833 0.03734974499199 0.16577086187611 121.760 51 Sb 0.97677135719833 0.46265025500801 0.66577086187611 121.760 52 Sb 0.02322864280167 0.96265025500801 0.83422913812389 121.760 53 Sb 0.25161314129242 0.77268461965546 0.67907995187394 121.760 54 Sb 0.74838685870758 0.27268461965546 0.82092004812606 121.760 55 Sb 0.74838685870758 0.22731538034454 0.32092004812606 121.760 56 Sb 0.25161314129242 0.72731538034454 0.17907995187394 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.775652900403523 0.000000000000000 0.000000000000000 b 0.000000000000000 14.340024319999999 0.000000000000000 c -0.140369883274737 0.000000000000000 16.669056873046504 Atomic positions (fractional): 1 Al 0.18640908903071 0.35640264289864 0.32847283864584 26.982 > 1 2 Al 0.18640908903071 0.85640264289864 0.32847283864584 26.982 > 1 3 Al 0.81359091096929 0.10640264289864 0.17152716135415 26.982 > 3 4 Al 0.81359091096929 0.60640264289864 0.17152716135415 26.982 > 3 5 Al 0.81359091096929 0.14359735710136 0.67152716135416 26.982 > 5 6 Al 0.81359091096929 0.64359735710136 0.67152716135416 26.982 > 5 7 Al 0.18640908903071 0.39359735710136 0.82847283864584 26.982 > 7 8 Al 0.18640908903071 0.89359735710136 0.82847283864584 26.982 > 7 9 Al 0.59523340046457 0.10474695489608 0.23046419917910 26.982 > 9 10 Al 0.59523340046457 0.60474695489608 0.23046419917910 26.982 > 9 11 Al 0.40476659953543 0.35474695489608 0.26953580082090 26.982 > 11 12 Al 0.40476659953543 0.85474695489608 0.26953580082090 26.982 > 11 13 Al 0.40476659953543 0.39525304510392 0.76953580082090 26.982 > 13 14 Al 0.40476659953543 0.89525304510392 0.76953580082090 26.982 > 13 15 Al 0.59523340046457 0.14525304510392 0.73046419917910 26.982 > 15 16 Al 0.59523340046457 0.64525304510392 0.73046419917910 26.982 > 15 17 Al 0.31688673517771 0.11545618481577 0.32249403839217 26.982 > 17 18 Al 0.31688673517771 0.61545618481577 0.32249403839217 26.982 > 17 19 Al 0.68311326482229 0.36545618481577 0.17750596160783 26.982 > 19 20 Al 0.68311326482229 0.86545618481577 0.17750596160783 26.982 > 19 21 Al 0.68311326482229 0.38454381518423 0.67750596160783 26.982 > 21 22 Al 0.68311326482229 0.88454381518423 0.67750596160783 26.982 > 21 23 Al 0.31688673517771 0.13454381518423 0.82249403839217 26.982 > 23 24 Al 0.31688673517771 0.63454381518423 0.82249403839217 26.982 > 23 25 Al 0.09536013146877 0.11716955555143 0.26140195039975 26.982 > 25 26 Al 0.09536013146877 0.61716955555143 0.26140195039975 26.982 > 25 27 Al 0.90463986853123 0.36716955555143 0.23859804960025 26.982 > 27 28 Al 0.90463986853123 0.86716955555143 0.23859804960025 26.982 > 27 29 Al 0.90463986853123 0.38283044444857 0.73859804960025 26.982 > 29 30 Al 0.90463986853123 0.88283044444857 0.73859804960025 26.982 > 29 31 Al 0.09536013146877 0.13283044444857 0.76140195039975 26.982 > 31 32 Al 0.09536013146877 0.63283044444857 0.76140195039975 26.982 > 31 33 K 0.64115625606899 0.01351456440808 0.49162704444171 39.098 > 33 34 K 0.64115625606899 0.51351456440808 0.49162704444171 39.098 > 33 35 K 0.35884374393101 0.26351456440808 0.00837295555829 39.098 > 35 36 K 0.35884374393101 0.76351456440808 0.00837295555829 39.098 > 35 37 K 0.35884374393101 0.48648543559192 0.50837295555829 39.098 > 37 38 K 0.35884374393101 0.98648543559192 0.50837295555829 39.098 > 37 39 K 0.64115625606899 0.23648543559192 0.99162704444171 39.098 > 39 40 K 0.64115625606899 0.73648543559192 0.99162704444171 39.098 > 39 41 K 0.15049927257717 0.22777175689980 0.51900664148071 39.098 > 41 42 K 0.15049927257717 0.72777175689980 0.51900664148071 39.098 > 41 43 K 0.84950072742283 0.47777175689980 0.98099335851929 39.098 > 43 44 K 0.84950072742283 0.97777175689980 0.98099335851929 39.098 > 43 45 K 0.84950072742283 0.27222824310020 0.48099335851929 39.098 > 45 46 K 0.84950072742283 0.77222824310020 0.48099335851929 39.098 > 45 47 K 0.15049927257717 0.02222824310020 0.01900664148071 39.098 > 47 48 K 0.15049927257717 0.52222824310020 0.01900664148071 39.098 > 47 49 K 0.42649450251977 0.23459990430416 0.60994195089232 39.098 > 49 50 K 0.42649450251977 0.73459990430416 0.60994195089232 39.098 > 49 51 K 0.57350549748022 0.48459990430416 0.89005804910768 39.098 > 51 52 K 0.57350549748022 0.98459990430416 0.89005804910768 39.098 > 51 53 K 0.57350549748022 0.26540009569584 0.39005804910768 39.098 > 53 54 K 0.57350549748022 0.76540009569584 0.39005804910768 39.098 > 53 55 K 0.42649450251977 0.01540009569584 0.10994195089232 39.098 > 55 56 K 0.42649450251977 0.51540009569584 0.10994195089232 39.098 > 55 57 K 0.94274524869798 0.02377571822737 0.39636930551917 39.098 > 57 58 K 0.94274524869798 0.52377571822737 0.39636930551917 39.098 > 57 59 K 0.05725475130202 0.27377571822737 0.10363069448083 39.098 > 59 60 K 0.05725475130202 0.77377571822737 0.10363069448083 39.098 > 59 61 K 0.05725475130202 0.47622428177263 0.60363069448083 39.098 > 61 62 K 0.05725475130202 0.97622428177263 0.60363069448083 39.098 > 61 63 K 0.94274524869798 0.22622428177263 0.89636930551917 39.098 > 63 64 K 0.94274524869798 0.72622428177263 0.89636930551917 39.098 > 63 65 Sb 0.47410778176106 0.01692916016310 0.32577985089425 121.760 > 65 66 Sb 0.47410778176106 0.51692916016310 0.32577985089425 121.760 > 65 67 Sb 0.52589221823894 0.26692916016310 0.17422014910575 121.760 > 67 68 Sb 0.52589221823894 0.76692916016310 0.17422014910575 121.760 > 67 69 Sb 0.52589221823894 0.48307083983690 0.67422014910575 121.760 > 69 70 Sb 0.52589221823894 0.98307083983690 0.67422014910575 121.760 > 69 71 Sb 0.47410778176106 0.23307083983690 0.82577985089425 121.760 > 71 72 Sb 0.47410778176106 0.73307083983690 0.82577985089425 121.760 > 71 73 Sb 0.33558786383269 0.27528660078656 0.40299679794630 121.760 > 73 74 Sb 0.33558786383269 0.77528660078656 0.40299679794630 121.760 > 73 75 Sb 0.66441213616731 0.02528660078656 0.09700320205370 121.760 > 75 76 Sb 0.66441213616731 0.52528660078656 0.09700320205370 121.760 > 75 77 Sb 0.66441213616731 0.22471339921344 0.59700320205370 121.760 > 77 78 Sb 0.66441213616731 0.72471339921344 0.59700320205370 121.760 > 77 79 Sb 0.33558786383269 0.47471339921344 0.90299679794630 121.760 > 79 80 Sb 0.33558786383269 0.97471339921344 0.90299679794630 121.760 > 79 81 Sb 0.17125781411188 0.02809370370035 0.38898845085123 121.760 > 81 82 Sb 0.17125781411188 0.52809370370035 0.38898845085123 121.760 > 81 83 Sb 0.82874218588812 0.27809370370035 0.11101154914877 121.760 > 83 84 Sb 0.82874218588812 0.77809370370035 0.11101154914877 121.760 > 83 85 Sb 0.82874218588812 0.47190629629965 0.61101154914877 121.760 > 85 86 Sb 0.82874218588812 0.97190629629965 0.61101154914877 121.760 > 85 87 Sb 0.17125781411188 0.22190629629965 0.88898845085123 121.760 > 87 88 Sb 0.17125781411188 0.72190629629965 0.88898845085123 121.760 > 87 89 Sb 0.24867143909648 0.08831257080785 0.67593880439650 121.760 > 89 90 Sb 0.24867143909648 0.58831257080785 0.67593880439650 121.760 > 89 91 Sb 0.75132856090352 0.33831257080785 0.82406119560350 121.760 > 91 92 Sb 0.75132856090352 0.83831257080785 0.82406119560350 121.760 > 91 93 Sb 0.75132856090352 0.41168742919215 0.32406119560350 121.760 > 93 94 Sb 0.75132856090352 0.91168742919215 0.32406119560350 121.760 > 93 95 Sb 0.24867143909648 0.16168742919215 0.17593880439650 121.760 > 95 96 Sb 0.24867143909648 0.66168742919215 0.17593880439650 121.760 > 95 97 Sb 0.02322864280167 0.26867487249600 0.33422913812389 121.760 > 97 98 Sb 0.02322864280167 0.76867487249600 0.33422913812389 121.760 > 97 99 Sb 0.97677135719833 0.01867487249600 0.16577086187611 121.760 > 99 100 Sb 0.97677135719833 0.51867487249600 0.16577086187611 121.760 > 99 101 Sb 0.97677135719833 0.23132512750400 0.66577086187611 121.760 > 101 102 Sb 0.97677135719833 0.73132512750400 0.66577086187611 121.760 > 101 103 Sb 0.02322864280167 0.48132512750400 0.83422913812389 121.760 > 103 104 Sb 0.02322864280167 0.98132512750400 0.83422913812389 121.760 > 103 105 Sb 0.25161314129242 0.38634230982773 0.67907995187394 121.760 > 105 106 Sb 0.25161314129242 0.88634230982773 0.67907995187394 121.760 > 105 107 Sb 0.74838685870758 0.13634230982773 0.82092004812606 121.760 > 107 108 Sb 0.74838685870758 0.63634230982773 0.82092004812606 121.760 > 107 109 Sb 0.74838685870758 0.11365769017227 0.32092004812606 121.760 > 109 110 Sb 0.74838685870758 0.61365769017227 0.32092004812606 121.760 > 109 111 Sb 0.25161314129242 0.36365769017227 0.17907995187394 121.760 > 111 112 Sb 0.25161314129242 0.86365769017227 0.17907995187394 121.760 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.3253727 0.0000000 0.0483386 0.0000000 12.0248714 0.0000000 0.0483112 0.0000000 7.9795306 -------------------------- Born effective charges -------------------------- 1 Al 2.4644822 0.2477311 -0.2216751 -0.3591316 2.0657033 0.7483704 0.1117406 0.0993320 0.5293814 2 Al 2.4644822 -0.2477311 -0.2216751 0.3591316 2.0657033 -0.7483704 0.1117406 -0.0993320 0.5293814 3 Al 2.4644822 0.2477311 -0.2216751 -0.3591316 2.0657033 0.7483704 0.1117406 0.0993320 0.5293814 4 Al 2.4644822 -0.2477311 -0.2216751 0.3591316 2.0657033 -0.7483704 0.1117406 -0.0993320 0.5293814 5 Al 2.3263467 -0.1291532 -0.7351177 -0.7313548 1.9143260 -0.8607657 -0.2810377 -0.1424977 0.6262538 6 Al 2.3263467 0.1291532 -0.7351177 0.7313548 1.9143260 0.8607657 -0.2810377 0.1424977 0.6262538 7 Al 2.3263467 -0.1291532 -0.7351177 -0.7313548 1.9143260 -0.8607657 -0.2810377 -0.1424977 0.6262538 8 Al 2.3263467 0.1291532 -0.7351177 0.7313548 1.9143260 0.8607657 -0.2810377 0.1424977 0.6262538 9 Al 2.3462020 -0.3324658 0.0713231 -0.1530249 2.1318542 -0.2123118 -0.0909167 -0.0356812 0.4164940 10 Al 2.3462020 0.3324658 0.0713231 0.1530249 2.1318542 0.2123118 -0.0909167 0.0356812 0.4164940 11 Al 2.3462020 -0.3324658 0.0713231 -0.1530249 2.1318542 -0.2123118 -0.0909167 -0.0356812 0.4164940 12 Al 2.3462020 0.3324658 0.0713231 0.1530249 2.1318542 0.2123118 -0.0909167 0.0356812 0.4164940 13 Al 2.3550925 0.0903446 0.5339646 0.0884982 2.0129205 0.2558523 0.3392497 0.0912513 0.5184259 14 Al 2.3550925 -0.0903446 0.5339646 -0.0884982 2.0129205 -0.2558523 0.3392497 -0.0912513 0.5184259 15 Al 2.3550925 0.0903446 0.5339646 0.0884982 2.0129205 0.2558523 0.3392497 0.0912513 0.5184259 16 Al 2.3550925 -0.0903446 0.5339646 -0.0884982 2.0129205 -0.2558523 0.3392497 -0.0912513 0.5184259 17 K 0.9917856 -0.0213508 0.0979497 -0.0569959 0.8545460 0.0036485 0.1437945 0.0468401 2.0302780 18 K 0.9917856 0.0213508 0.0979497 0.0569959 0.8545460 -0.0036485 0.1437945 -0.0468401 2.0302780 19 K 0.9917856 -0.0213508 0.0979497 -0.0569959 0.8545460 0.0036485 0.1437945 0.0468401 2.0302780 20 K 0.9917856 0.0213508 0.0979497 0.0569959 0.8545460 -0.0036485 0.1437945 -0.0468401 2.0302780 21 K 0.9831390 0.0117967 -0.0776014 0.0011910 0.9737788 -0.0203359 -0.1569429 0.0207383 2.0561688 22 K 0.9831390 -0.0117967 -0.0776014 -0.0011910 0.9737788 0.0203359 -0.1569429 -0.0207383 2.0561688 23 K 0.9831390 0.0117967 -0.0776014 0.0011910 0.9737788 -0.0203359 -0.1569429 0.0207383 2.0561688 24 K 0.9831390 -0.0117967 -0.0776014 -0.0011910 0.9737788 0.0203359 -0.1569429 -0.0207383 2.0561688 25 K 1.3104647 0.0134489 0.1347380 -0.0623716 1.2653134 0.0104775 0.1531451 -0.0266923 1.2981910 26 K 1.3104647 -0.0134489 0.1347380 0.0623716 1.2653134 -0.0104775 0.1531451 0.0266923 1.2981910 27 K 1.3104647 0.0134489 0.1347380 -0.0623716 1.2653134 0.0104775 0.1531451 -0.0266923 1.2981910 28 K 1.3104647 -0.0134489 0.1347380 0.0623716 1.2653134 -0.0104775 0.1531451 0.0266923 1.2981910 29 K 1.2642488 0.0648688 -0.1571360 0.1651507 1.1025590 -0.0262991 -0.1340559 0.0017655 1.3624576 30 K 1.2642488 -0.0648688 -0.1571360 -0.1651507 1.1025590 0.0262991 -0.1340559 -0.0017655 1.3624576 31 K 1.2642488 0.0648688 -0.1571360 0.1651507 1.1025590 -0.0262991 -0.1340559 0.0017655 1.3624576 32 K 1.2642488 -0.0648688 -0.1571360 -0.1651507 1.1025590 0.0262991 -0.1340559 -0.0017655 1.3624576 33 Sb -2.6373850 0.0815553 0.0018021 -0.2247156 -2.7689717 -0.0985285 0.1134560 -0.0742693 -1.1676609 34 Sb -2.6373850 -0.0815553 0.0018021 0.2247156 -2.7689717 0.0985285 0.1134560 0.0742693 -1.1676609 35 Sb -2.6373850 0.0815553 0.0018021 -0.2247156 -2.7689717 -0.0985285 0.1134560 -0.0742693 -1.1676609 36 Sb -2.6373850 -0.0815553 0.0018021 0.2247156 -2.7689717 0.0985285 0.1134560 0.0742693 -1.1676609 37 Sb -2.5980439 -0.0982885 0.0345709 0.2443225 -2.3708846 0.0048006 -0.2597447 0.1092105 -1.8155092 38 Sb -2.5980439 0.0982885 0.0345709 -0.2443225 -2.3708846 -0.0048006 -0.2597447 -0.1092105 -1.8155092 39 Sb -2.5980439 -0.0982885 0.0345709 0.2443225 -2.3708846 0.0048006 -0.2597447 0.1092105 -1.8155092 40 Sb -2.5980439 0.0982885 0.0345709 -0.2443225 -2.3708846 -0.0048006 -0.2597447 -0.1092105 -1.8155092 41 Sb -2.5522528 0.0948525 0.1271955 -0.2329327 -2.8047275 0.3398848 0.1506203 0.1861416 -1.6445816 42 Sb -2.5522528 -0.0948525 0.1271955 0.2329327 -2.8047275 -0.3398848 0.1506203 -0.1861416 -1.6445816 43 Sb -2.5522528 0.0948525 0.1271955 -0.2329327 -2.8047275 0.3398848 0.1506203 0.1861416 -1.6445816 44 Sb -2.5522528 -0.0948525 0.1271955 0.2329327 -2.8047275 -0.3398848 0.1506203 -0.1861416 -1.6445816 45 Sb -1.6174891 -0.1409258 0.1352259 0.0662510 -1.1462818 -0.2192334 0.0076916 0.0347962 -1.3800270 46 Sb -1.6174891 0.1409258 0.1352259 -0.0662510 -1.1462818 0.2192334 0.0076916 -0.0347962 -1.3800270 47 Sb -1.6174891 -0.1409258 0.1352259 0.0662510 -1.1462818 -0.2192334 0.0076916 0.0347962 -1.3800270 48 Sb -1.6174891 0.1409258 0.1352259 -0.0662510 -1.1462818 0.2192334 0.0076916 -0.0347962 -1.3800270 49 Sb -2.7523967 0.0210732 0.0300874 0.4677188 -2.4458233 -0.2387481 -0.1160820 -0.1015689 -1.2827403 50 Sb -2.7523967 -0.0210732 0.0300874 -0.4677188 -2.4458233 0.2387481 -0.1160820 0.1015689 -1.2827403 51 Sb -2.7523967 0.0210732 0.0300874 0.4677188 -2.4458233 -0.2387481 -0.1160820 -0.1015689 -1.2827403 52 Sb -2.7523967 -0.0210732 0.0300874 -0.4677188 -2.4458233 0.2387481 -0.1160820 0.1015689 -1.2827403 53 Sb -1.8841941 0.0421705 0.0246729 0.0810244 -0.7843123 0.1696904 0.0190822 -0.1267429 -1.5471316 54 Sb -1.8841941 -0.0421705 0.0246729 -0.0810244 -0.7843123 -0.1696904 0.0190822 0.1267429 -1.5471316 55 Sb -1.8841941 0.0421705 0.0246729 0.0810244 -0.7843123 0.1696904 0.0190822 -0.1267429 -1.5471316 56 Sb -1.8841941 -0.0421705 0.0246729 -0.0810244 -0.7843123 -0.1696904 0.0190822 0.1267429 -1.5471316 ---------------------------------------------------------------------------- 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] [-0.0001 0.0000 0.0100] [ 0.0001 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] [-0.0001 0.0000 0.0100] [ 0.0001 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] [-0.0001 0.0000 0.0100] [ 0.0001 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] [-0.0001 0.0000 0.0100] [ 0.0001 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] [-0.0001 0.0000 0.0100] [ 0.0001 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] [-0.0001 0.0000 0.0100] [ 0.0001 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] [-0.0001 0.0000 0.0100] [ 0.0001 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] [-0.0001 0.0000 0.0100] [ 0.0001 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] [-0.0001 0.0000 0.0100] [ 0.0001 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] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 81, 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] [-0.0001 0.0000 0.0100] [ 0.0001 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] [-0.0001 0.0000 0.0100] [ 0.0001 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] [-0.0001 0.0000 0.0100] [ 0.0001 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] [-0.0001 0.0000 0.0100] [ 0.0001 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 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) 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 03:56:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:56:18]------------------------- 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: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.775652900403523 0.000000000000000 0.000000000000000 b 0.000000000000000 7.170012160000000 0.000000000000000 c -0.140369883274737 0.000000000000000 16.669056873046504 Atomic positions (fractional): 1 Al 0.18640908903071 0.71280528579728 0.32847283864584 26.982 2 Al 0.81359091096929 0.21280528579728 0.17152716135415 26.982 3 Al 0.81359091096929 0.28719471420272 0.67152716135416 26.982 4 Al 0.18640908903071 0.78719471420272 0.82847283864584 26.982 5 Al 0.59523340046457 0.20949390979216 0.23046419917910 26.982 6 Al 0.40476659953543 0.70949390979216 0.26953580082090 26.982 7 Al 0.40476659953543 0.79050609020784 0.76953580082090 26.982 8 Al 0.59523340046457 0.29050609020784 0.73046419917910 26.982 9 Al 0.31688673517771 0.23091236963154 0.32249403839217 26.982 10 Al 0.68311326482229 0.73091236963155 0.17750596160783 26.982 11 Al 0.68311326482229 0.76908763036845 0.67750596160783 26.982 12 Al 0.31688673517771 0.26908763036846 0.82249403839217 26.982 13 Al 0.09536013146877 0.23433911110287 0.26140195039975 26.982 14 Al 0.90463986853123 0.73433911110287 0.23859804960025 26.982 15 Al 0.90463986853123 0.76566088889713 0.73859804960025 26.982 16 Al 0.09536013146877 0.26566088889713 0.76140195039975 26.982 17 K 0.64115625606899 0.02702912881617 0.49162704444171 39.098 18 K 0.35884374393101 0.52702912881617 0.00837295555829 39.098 19 K 0.35884374393101 0.97297087118383 0.50837295555829 39.098 20 K 0.64115625606899 0.47297087118383 0.99162704444171 39.098 21 K 0.15049927257717 0.45554351379960 0.51900664148071 39.098 22 K 0.84950072742283 0.95554351379960 0.98099335851929 39.098 23 K 0.84950072742283 0.54445648620040 0.48099335851929 39.098 24 K 0.15049927257717 0.04445648620041 0.01900664148071 39.098 25 K 0.42649450251977 0.46919980860833 0.60994195089232 39.098 26 K 0.57350549748022 0.96919980860833 0.89005804910768 39.098 27 K 0.57350549748022 0.53080019139167 0.39005804910768 39.098 28 K 0.42649450251977 0.03080019139167 0.10994195089232 39.098 29 K 0.94274524869798 0.04755143645475 0.39636930551917 39.098 30 K 0.05725475130202 0.54755143645475 0.10363069448083 39.098 31 K 0.05725475130202 0.95244856354525 0.60363069448083 39.098 32 K 0.94274524869798 0.45244856354525 0.89636930551917 39.098 33 Sb 0.47410778176106 0.03385832032620 0.32577985089425 121.760 34 Sb 0.52589221823894 0.53385832032620 0.17422014910575 121.760 35 Sb 0.52589221823894 0.96614167967380 0.67422014910575 121.760 36 Sb 0.47410778176106 0.46614167967380 0.82577985089425 121.760 37 Sb 0.33558786383269 0.55057320157312 0.40299679794630 121.760 38 Sb 0.66441213616731 0.05057320157312 0.09700320205370 121.760 39 Sb 0.66441213616731 0.44942679842688 0.59700320205370 121.760 40 Sb 0.33558786383269 0.94942679842688 0.90299679794630 121.760 41 Sb 0.17125781411188 0.05618740740071 0.38898845085123 121.760 42 Sb 0.82874218588812 0.55618740740071 0.11101154914877 121.760 43 Sb 0.82874218588812 0.94381259259929 0.61101154914877 121.760 44 Sb 0.17125781411188 0.44381259259929 0.88898845085123 121.760 45 Sb 0.24867143909648 0.17662514161570 0.67593880439650 121.760 46 Sb 0.75132856090352 0.67662514161570 0.82406119560350 121.760 47 Sb 0.75132856090352 0.82337485838430 0.32406119560350 121.760 48 Sb 0.24867143909648 0.32337485838430 0.17593880439650 121.760 49 Sb 0.02322864280167 0.53734974499199 0.33422913812389 121.760 50 Sb 0.97677135719833 0.03734974499199 0.16577086187611 121.760 51 Sb 0.97677135719833 0.46265025500801 0.66577086187611 121.760 52 Sb 0.02322864280167 0.96265025500801 0.83422913812389 121.760 53 Sb 0.25161314129242 0.77268461965546 0.67907995187394 121.760 54 Sb 0.74838685870758 0.27268461965546 0.82092004812606 121.760 55 Sb 0.74838685870758 0.22731538034454 0.32092004812606 121.760 56 Sb 0.25161314129242 0.72731538034454 0.17907995187394 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.775652900403523 0.000000000000000 0.000000000000000 b 0.000000000000000 14.340024319999999 0.000000000000000 c -0.140369883274737 0.000000000000000 16.669056873046504 Atomic positions (fractional): 1 Al 0.18640908903071 0.35640264289864 0.32847283864584 26.982 > 1 2 Al 0.18640908903071 0.85640264289864 0.32847283864584 26.982 > 1 3 Al 0.81359091096929 0.10640264289864 0.17152716135415 26.982 > 3 4 Al 0.81359091096929 0.60640264289864 0.17152716135415 26.982 > 3 5 Al 0.81359091096929 0.14359735710136 0.67152716135416 26.982 > 5 6 Al 0.81359091096929 0.64359735710136 0.67152716135416 26.982 > 5 7 Al 0.18640908903071 0.39359735710136 0.82847283864584 26.982 > 7 8 Al 0.18640908903071 0.89359735710136 0.82847283864584 26.982 > 7 9 Al 0.59523340046457 0.10474695489608 0.23046419917910 26.982 > 9 10 Al 0.59523340046457 0.60474695489608 0.23046419917910 26.982 > 9 11 Al 0.40476659953543 0.35474695489608 0.26953580082090 26.982 > 11 12 Al 0.40476659953543 0.85474695489608 0.26953580082090 26.982 > 11 13 Al 0.40476659953543 0.39525304510392 0.76953580082090 26.982 > 13 14 Al 0.40476659953543 0.89525304510392 0.76953580082090 26.982 > 13 15 Al 0.59523340046457 0.14525304510392 0.73046419917910 26.982 > 15 16 Al 0.59523340046457 0.64525304510392 0.73046419917910 26.982 > 15 17 Al 0.31688673517771 0.11545618481577 0.32249403839217 26.982 > 17 18 Al 0.31688673517771 0.61545618481577 0.32249403839217 26.982 > 17 19 Al 0.68311326482229 0.36545618481577 0.17750596160783 26.982 > 19 20 Al 0.68311326482229 0.86545618481577 0.17750596160783 26.982 > 19 21 Al 0.68311326482229 0.38454381518423 0.67750596160783 26.982 > 21 22 Al 0.68311326482229 0.88454381518423 0.67750596160783 26.982 > 21 23 Al 0.31688673517771 0.13454381518423 0.82249403839217 26.982 > 23 24 Al 0.31688673517771 0.63454381518423 0.82249403839217 26.982 > 23 25 Al 0.09536013146877 0.11716955555143 0.26140195039975 26.982 > 25 26 Al 0.09536013146877 0.61716955555143 0.26140195039975 26.982 > 25 27 Al 0.90463986853123 0.36716955555143 0.23859804960025 26.982 > 27 28 Al 0.90463986853123 0.86716955555143 0.23859804960025 26.982 > 27 29 Al 0.90463986853123 0.38283044444857 0.73859804960025 26.982 > 29 30 Al 0.90463986853123 0.88283044444857 0.73859804960025 26.982 > 29 31 Al 0.09536013146877 0.13283044444857 0.76140195039975 26.982 > 31 32 Al 0.09536013146877 0.63283044444857 0.76140195039975 26.982 > 31 33 K 0.64115625606899 0.01351456440808 0.49162704444171 39.098 > 33 34 K 0.64115625606899 0.51351456440808 0.49162704444171 39.098 > 33 35 K 0.35884374393101 0.26351456440808 0.00837295555829 39.098 > 35 36 K 0.35884374393101 0.76351456440808 0.00837295555829 39.098 > 35 37 K 0.35884374393101 0.48648543559192 0.50837295555829 39.098 > 37 38 K 0.35884374393101 0.98648543559192 0.50837295555829 39.098 > 37 39 K 0.64115625606899 0.23648543559192 0.99162704444171 39.098 > 39 40 K 0.64115625606899 0.73648543559192 0.99162704444171 39.098 > 39 41 K 0.15049927257717 0.22777175689980 0.51900664148071 39.098 > 41 42 K 0.15049927257717 0.72777175689980 0.51900664148071 39.098 > 41 43 K 0.84950072742283 0.47777175689980 0.98099335851929 39.098 > 43 44 K 0.84950072742283 0.97777175689980 0.98099335851929 39.098 > 43 45 K 0.84950072742283 0.27222824310020 0.48099335851929 39.098 > 45 46 K 0.84950072742283 0.77222824310020 0.48099335851929 39.098 > 45 47 K 0.15049927257717 0.02222824310020 0.01900664148071 39.098 > 47 48 K 0.15049927257717 0.52222824310020 0.01900664148071 39.098 > 47 49 K 0.42649450251977 0.23459990430416 0.60994195089232 39.098 > 49 50 K 0.42649450251977 0.73459990430416 0.60994195089232 39.098 > 49 51 K 0.57350549748022 0.48459990430416 0.89005804910768 39.098 > 51 52 K 0.57350549748022 0.98459990430416 0.89005804910768 39.098 > 51 53 K 0.57350549748022 0.26540009569584 0.39005804910768 39.098 > 53 54 K 0.57350549748022 0.76540009569584 0.39005804910768 39.098 > 53 55 K 0.42649450251977 0.01540009569584 0.10994195089232 39.098 > 55 56 K 0.42649450251977 0.51540009569584 0.10994195089232 39.098 > 55 57 K 0.94274524869798 0.02377571822737 0.39636930551917 39.098 > 57 58 K 0.94274524869798 0.52377571822737 0.39636930551917 39.098 > 57 59 K 0.05725475130202 0.27377571822737 0.10363069448083 39.098 > 59 60 K 0.05725475130202 0.77377571822737 0.10363069448083 39.098 > 59 61 K 0.05725475130202 0.47622428177263 0.60363069448083 39.098 > 61 62 K 0.05725475130202 0.97622428177263 0.60363069448083 39.098 > 61 63 K 0.94274524869798 0.22622428177263 0.89636930551917 39.098 > 63 64 K 0.94274524869798 0.72622428177263 0.89636930551917 39.098 > 63 65 Sb 0.47410778176106 0.01692916016310 0.32577985089425 121.760 > 65 66 Sb 0.47410778176106 0.51692916016310 0.32577985089425 121.760 > 65 67 Sb 0.52589221823894 0.26692916016310 0.17422014910575 121.760 > 67 68 Sb 0.52589221823894 0.76692916016310 0.17422014910575 121.760 > 67 69 Sb 0.52589221823894 0.48307083983690 0.67422014910575 121.760 > 69 70 Sb 0.52589221823894 0.98307083983690 0.67422014910575 121.760 > 69 71 Sb 0.47410778176106 0.23307083983690 0.82577985089425 121.760 > 71 72 Sb 0.47410778176106 0.73307083983690 0.82577985089425 121.760 > 71 73 Sb 0.33558786383269 0.27528660078656 0.40299679794630 121.760 > 73 74 Sb 0.33558786383269 0.77528660078656 0.40299679794630 121.760 > 73 75 Sb 0.66441213616731 0.02528660078656 0.09700320205370 121.760 > 75 76 Sb 0.66441213616731 0.52528660078656 0.09700320205370 121.760 > 75 77 Sb 0.66441213616731 0.22471339921344 0.59700320205370 121.760 > 77 78 Sb 0.66441213616731 0.72471339921344 0.59700320205370 121.760 > 77 79 Sb 0.33558786383269 0.47471339921344 0.90299679794630 121.760 > 79 80 Sb 0.33558786383269 0.97471339921344 0.90299679794630 121.760 > 79 81 Sb 0.17125781411188 0.02809370370035 0.38898845085123 121.760 > 81 82 Sb 0.17125781411188 0.52809370370035 0.38898845085123 121.760 > 81 83 Sb 0.82874218588812 0.27809370370035 0.11101154914877 121.760 > 83 84 Sb 0.82874218588812 0.77809370370035 0.11101154914877 121.760 > 83 85 Sb 0.82874218588812 0.47190629629965 0.61101154914877 121.760 > 85 86 Sb 0.82874218588812 0.97190629629965 0.61101154914877 121.760 > 85 87 Sb 0.17125781411188 0.22190629629965 0.88898845085123 121.760 > 87 88 Sb 0.17125781411188 0.72190629629965 0.88898845085123 121.760 > 87 89 Sb 0.24867143909648 0.08831257080785 0.67593880439650 121.760 > 89 90 Sb 0.24867143909648 0.58831257080785 0.67593880439650 121.760 > 89 91 Sb 0.75132856090352 0.33831257080785 0.82406119560350 121.760 > 91 92 Sb 0.75132856090352 0.83831257080785 0.82406119560350 121.760 > 91 93 Sb 0.75132856090352 0.41168742919215 0.32406119560350 121.760 > 93 94 Sb 0.75132856090352 0.91168742919215 0.32406119560350 121.760 > 93 95 Sb 0.24867143909648 0.16168742919215 0.17593880439650 121.760 > 95 96 Sb 0.24867143909648 0.66168742919215 0.17593880439650 121.760 > 95 97 Sb 0.02322864280167 0.26867487249600 0.33422913812389 121.760 > 97 98 Sb 0.02322864280167 0.76867487249600 0.33422913812389 121.760 > 97 99 Sb 0.97677135719833 0.01867487249600 0.16577086187611 121.760 > 99 100 Sb 0.97677135719833 0.51867487249600 0.16577086187611 121.760 > 99 101 Sb 0.97677135719833 0.23132512750400 0.66577086187611 121.760 > 101 102 Sb 0.97677135719833 0.73132512750400 0.66577086187611 121.760 > 101 103 Sb 0.02322864280167 0.48132512750400 0.83422913812389 121.760 > 103 104 Sb 0.02322864280167 0.98132512750400 0.83422913812389 121.760 > 103 105 Sb 0.25161314129242 0.38634230982773 0.67907995187394 121.760 > 105 106 Sb 0.25161314129242 0.88634230982773 0.67907995187394 121.760 > 105 107 Sb 0.74838685870758 0.13634230982773 0.82092004812606 121.760 > 107 108 Sb 0.74838685870758 0.63634230982773 0.82092004812606 121.760 > 107 109 Sb 0.74838685870758 0.11365769017227 0.32092004812606 121.760 > 109 110 Sb 0.74838685870758 0.61365769017227 0.32092004812606 121.760 > 109 111 Sb 0.25161314129242 0.36365769017227 0.17907995187394 121.760 > 111 112 Sb 0.25161314129242 0.86365769017227 0.17907995187394 121.760 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.3253727 0.0000000 0.0483386 0.0000000 12.0248714 0.0000000 0.0483112 0.0000000 7.9795306 -------------------------- Born effective charges -------------------------- 1 Al 2.4644822 0.2477311 -0.2216751 -0.3591316 2.0657033 0.7483704 0.1117406 0.0993320 0.5293814 2 Al 2.4644822 -0.2477311 -0.2216751 0.3591316 2.0657033 -0.7483704 0.1117406 -0.0993320 0.5293814 3 Al 2.4644822 0.2477311 -0.2216751 -0.3591316 2.0657033 0.7483704 0.1117406 0.0993320 0.5293814 4 Al 2.4644822 -0.2477311 -0.2216751 0.3591316 2.0657033 -0.7483704 0.1117406 -0.0993320 0.5293814 5 Al 2.3263467 -0.1291532 -0.7351177 -0.7313548 1.9143260 -0.8607657 -0.2810377 -0.1424977 0.6262538 6 Al 2.3263467 0.1291532 -0.7351177 0.7313548 1.9143260 0.8607657 -0.2810377 0.1424977 0.6262538 7 Al 2.3263467 -0.1291532 -0.7351177 -0.7313548 1.9143260 -0.8607657 -0.2810377 -0.1424977 0.6262538 8 Al 2.3263467 0.1291532 -0.7351177 0.7313548 1.9143260 0.8607657 -0.2810377 0.1424977 0.6262538 9 Al 2.3462020 -0.3324658 0.0713231 -0.1530249 2.1318542 -0.2123118 -0.0909167 -0.0356812 0.4164940 10 Al 2.3462020 0.3324658 0.0713231 0.1530249 2.1318542 0.2123118 -0.0909167 0.0356812 0.4164940 11 Al 2.3462020 -0.3324658 0.0713231 -0.1530249 2.1318542 -0.2123118 -0.0909167 -0.0356812 0.4164940 12 Al 2.3462020 0.3324658 0.0713231 0.1530249 2.1318542 0.2123118 -0.0909167 0.0356812 0.4164940 13 Al 2.3550925 0.0903446 0.5339646 0.0884982 2.0129205 0.2558523 0.3392497 0.0912513 0.5184259 14 Al 2.3550925 -0.0903446 0.5339646 -0.0884982 2.0129205 -0.2558523 0.3392497 -0.0912513 0.5184259 15 Al 2.3550925 0.0903446 0.5339646 0.0884982 2.0129205 0.2558523 0.3392497 0.0912513 0.5184259 16 Al 2.3550925 -0.0903446 0.5339646 -0.0884982 2.0129205 -0.2558523 0.3392497 -0.0912513 0.5184259 17 K 0.9917856 -0.0213508 0.0979497 -0.0569959 0.8545460 0.0036485 0.1437945 0.0468401 2.0302780 18 K 0.9917856 0.0213508 0.0979497 0.0569959 0.8545460 -0.0036485 0.1437945 -0.0468401 2.0302780 19 K 0.9917856 -0.0213508 0.0979497 -0.0569959 0.8545460 0.0036485 0.1437945 0.0468401 2.0302780 20 K 0.9917856 0.0213508 0.0979497 0.0569959 0.8545460 -0.0036485 0.1437945 -0.0468401 2.0302780 21 K 0.9831390 0.0117967 -0.0776014 0.0011910 0.9737788 -0.0203359 -0.1569429 0.0207383 2.0561688 22 K 0.9831390 -0.0117967 -0.0776014 -0.0011910 0.9737788 0.0203359 -0.1569429 -0.0207383 2.0561688 23 K 0.9831390 0.0117967 -0.0776014 0.0011910 0.9737788 -0.0203359 -0.1569429 0.0207383 2.0561688 24 K 0.9831390 -0.0117967 -0.0776014 -0.0011910 0.9737788 0.0203359 -0.1569429 -0.0207383 2.0561688 25 K 1.3104647 0.0134489 0.1347380 -0.0623716 1.2653134 0.0104775 0.1531451 -0.0266923 1.2981910 26 K 1.3104647 -0.0134489 0.1347380 0.0623716 1.2653134 -0.0104775 0.1531451 0.0266923 1.2981910 27 K 1.3104647 0.0134489 0.1347380 -0.0623716 1.2653134 0.0104775 0.1531451 -0.0266923 1.2981910 28 K 1.3104647 -0.0134489 0.1347380 0.0623716 1.2653134 -0.0104775 0.1531451 0.0266923 1.2981910 29 K 1.2642488 0.0648688 -0.1571360 0.1651507 1.1025590 -0.0262991 -0.1340559 0.0017655 1.3624576 30 K 1.2642488 -0.0648688 -0.1571360 -0.1651507 1.1025590 0.0262991 -0.1340559 -0.0017655 1.3624576 31 K 1.2642488 0.0648688 -0.1571360 0.1651507 1.1025590 -0.0262991 -0.1340559 0.0017655 1.3624576 32 K 1.2642488 -0.0648688 -0.1571360 -0.1651507 1.1025590 0.0262991 -0.1340559 -0.0017655 1.3624576 33 Sb -2.6373850 0.0815553 0.0018021 -0.2247156 -2.7689717 -0.0985285 0.1134560 -0.0742693 -1.1676609 34 Sb -2.6373850 -0.0815553 0.0018021 0.2247156 -2.7689717 0.0985285 0.1134560 0.0742693 -1.1676609 35 Sb -2.6373850 0.0815553 0.0018021 -0.2247156 -2.7689717 -0.0985285 0.1134560 -0.0742693 -1.1676609 36 Sb -2.6373850 -0.0815553 0.0018021 0.2247156 -2.7689717 0.0985285 0.1134560 0.0742693 -1.1676609 37 Sb -2.5980439 -0.0982885 0.0345709 0.2443225 -2.3708846 0.0048006 -0.2597447 0.1092105 -1.8155092 38 Sb -2.5980439 0.0982885 0.0345709 -0.2443225 -2.3708846 -0.0048006 -0.2597447 -0.1092105 -1.8155092 39 Sb -2.5980439 -0.0982885 0.0345709 0.2443225 -2.3708846 0.0048006 -0.2597447 0.1092105 -1.8155092 40 Sb -2.5980439 0.0982885 0.0345709 -0.2443225 -2.3708846 -0.0048006 -0.2597447 -0.1092105 -1.8155092 41 Sb -2.5522528 0.0948525 0.1271955 -0.2329327 -2.8047275 0.3398848 0.1506203 0.1861416 -1.6445816 42 Sb -2.5522528 -0.0948525 0.1271955 0.2329327 -2.8047275 -0.3398848 0.1506203 -0.1861416 -1.6445816 43 Sb -2.5522528 0.0948525 0.1271955 -0.2329327 -2.8047275 0.3398848 0.1506203 0.1861416 -1.6445816 44 Sb -2.5522528 -0.0948525 0.1271955 0.2329327 -2.8047275 -0.3398848 0.1506203 -0.1861416 -1.6445816 45 Sb -1.6174891 -0.1409258 0.1352259 0.0662510 -1.1462818 -0.2192334 0.0076916 0.0347962 -1.3800270 46 Sb -1.6174891 0.1409258 0.1352259 -0.0662510 -1.1462818 0.2192334 0.0076916 -0.0347962 -1.3800270 47 Sb -1.6174891 -0.1409258 0.1352259 0.0662510 -1.1462818 -0.2192334 0.0076916 0.0347962 -1.3800270 48 Sb -1.6174891 0.1409258 0.1352259 -0.0662510 -1.1462818 0.2192334 0.0076916 -0.0347962 -1.3800270 49 Sb -2.7523967 0.0210732 0.0300874 0.4677188 -2.4458233 -0.2387481 -0.1160820 -0.1015689 -1.2827403 50 Sb -2.7523967 -0.0210732 0.0300874 -0.4677188 -2.4458233 0.2387481 -0.1160820 0.1015689 -1.2827403 51 Sb -2.7523967 0.0210732 0.0300874 0.4677188 -2.4458233 -0.2387481 -0.1160820 -0.1015689 -1.2827403 52 Sb -2.7523967 -0.0210732 0.0300874 -0.4677188 -2.4458233 0.2387481 -0.1160820 0.1015689 -1.2827403 53 Sb -1.8841941 0.0421705 0.0246729 0.0810244 -0.7843123 0.1696904 0.0190822 -0.1267429 -1.5471316 54 Sb -1.8841941 -0.0421705 0.0246729 -0.0810244 -0.7843123 -0.1696904 0.0190822 0.1267429 -1.5471316 55 Sb -1.8841941 0.0421705 0.0246729 0.0810244 -0.7843123 0.1696904 0.0190822 -0.1267429 -1.5471316 56 Sb -1.8841941 -0.0421705 0.0246729 -0.0810244 -0.7843123 -0.1696904 0.0190822 0.1267429 -1.5471316 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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 ... [ 3 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: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 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 0.691 ( 0.000 0.000 0.000) 0.000 0.865 ( 0.000 0.000 0.000) 0.000 1.026 ( 0.000 0.000 0.000) 0.000 1.204 ( 0.000 0.000 0.000) 0.000 1.248 ( 0.000 0.000 0.000) 0.000 1.289 ( 0.000 0.000 0.000) 0.000 1.320 ( 0.000 0.000 0.000) 0.000 1.392 ( 0.000 0.000 0.000) 0.000 1.400 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.436 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.574 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 1.811 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 1.911 ( 0.000 0.000 0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 1.985 ( 0.000 0.000 0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.070 ( 0.000 0.000 0.000) 0.000 2.093 ( 0.000 0.000 0.000) 0.000 2.108 ( 0.000 0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 0.000) 0.000 2.160 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.244 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.368 ( 0.000 0.000 0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 2.400 ( 0.000 0.000 0.000) 0.000 2.427 ( 0.000 0.000 0.000) 0.000 2.450 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 2.633 ( 0.000 0.000 0.000) 0.000 2.635 ( 0.000 0.000 0.000) 0.000 2.637 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 2.824 ( 0.000 0.000 0.000) 0.000 2.856 ( 0.000 0.000 0.000) 0.000 2.902 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 2.994 ( 0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 3.014 ( 0.000 0.000 0.000) 0.000 3.031 ( 0.000 0.000 0.000) 0.000 3.042 ( 0.000 0.000 0.000) 0.000 3.050 ( 0.000 0.000 0.000) 0.000 3.105 ( 0.000 0.000 0.000) 0.000 3.117 ( 0.000 0.000 0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.171 ( 0.000 0.000 0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.221 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.325 ( 0.000 0.000 0.000) 0.000 3.419 ( 0.000 0.000 0.000) 0.000 3.438 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.446 ( 0.000 0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 3.565 ( 0.000 0.000 0.000) 0.000 3.585 ( 0.000 0.000 0.000) 0.000 3.630 ( 0.000 0.000 0.000) 0.000 3.674 ( 0.000 0.000 0.000) 0.000 3.675 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.731 ( 0.000 0.000 0.000) 0.000 3.746 ( 0.000 0.000 0.000) 0.000 3.787 ( 0.000 0.000 0.000) 0.000 3.790 ( 0.000 0.000 0.000) 0.000 3.810 ( 0.000 0.000 0.000) 0.000 3.846 ( 0.000 0.000 0.000) 0.000 3.869 ( 0.000 0.000 0.000) 0.000 3.904 ( 0.000 0.000 0.000) 0.000 3.911 ( 0.000 0.000 0.000) 0.000 3.988 ( 0.000 0.000 0.000) 0.000 4.000 ( 0.000 0.000 0.000) 0.000 4.025 ( 0.000 0.000 0.000) 0.000 4.176 ( 0.000 0.000 0.000) 0.000 4.196 ( 0.000 0.000 0.000) 0.000 4.248 ( 0.000 0.000 0.000) 0.000 4.343 ( 0.000 0.000 0.000) 0.000 4.380 ( 0.000 0.000 0.000) 0.000 4.471 ( 0.000 0.000 0.000) 0.000 4.489 ( 0.000 0.000 0.000) 0.000 4.716 ( 0.000 0.000 0.000) 0.000 4.773 ( 0.000 0.000 0.000) 0.000 4.813 ( 0.000 0.000 0.000) 0.000 4.865 ( 0.000 0.000 0.000) 0.000 7.055 ( 0.000 0.000 0.000) 0.000 7.080 ( 0.000 0.000 0.000) 0.000 7.082 ( 0.000 0.000 0.000) 0.000 7.104 ( 0.000 0.000 0.000) 0.000 7.343 ( 0.000 0.000 0.000) 0.000 7.348 ( 0.000 0.000 0.000) 0.000 7.357 ( 0.000 0.000 0.000) 0.000 7.401 ( 0.000 0.000 0.000) 0.000 7.642 ( 0.000 0.000 0.000) 0.000 7.647 ( 0.000 0.000 0.000) 0.000 7.653 ( 0.000 0.000 0.000) 0.000 7.654 ( 0.000 0.000 0.000) 0.000 7.735 ( 0.000 0.000 0.000) 0.000 7.752 ( 0.000 0.000 0.000) 0.000 7.754 ( 0.000 0.000 0.000) 0.000 7.766 ( 0.000 0.000 0.000) 0.000 7.774 ( 0.000 0.000 0.000) 0.000 7.785 ( 0.000 0.000 0.000) 0.000 8.008 ( 0.000 0.000 0.000) 0.000 8.016 ( 0.000 0.000 0.000) 0.000 8.178 ( 0.000 0.000 0.000) 0.000 8.184 ( 0.000 0.000 0.000) 0.000 8.185 ( 0.000 0.000 0.000) 0.000 8.188 ( 0.000 0.000 0.000) 0.000 8.229 ( 0.000 0.000 0.000) 0.000 8.238 ( 0.000 0.000 0.000) 0.000 8.463 ( 0.000 0.000 0.000) 0.000 8.477 ( 0.000 0.000 0.000) 0.000 8.543 ( 0.000 0.000 0.000) 0.000 8.578 ( 0.000 0.000 0.000) 0.000 8.621 ( 0.000 0.000 0.000) 0.000 8.625 ( 0.000 0.000 0.000) 0.000 8.666 ( 0.000 0.000 0.000) 0.000 8.690 ( 0.000 0.000 0.000) 0.000 8.747 ( 0.000 0.000 0.000) 0.000 8.817 ( 0.000 0.000 0.000) 0.000 8.820 ( 0.000 0.000 0.000) 0.000 8.862 ( 0.000 0.000 0.000) 0.000 8.930 ( 0.000 0.000 0.000) 0.000 8.934 ( 0.000 0.000 0.000) 0.000 8.958 ( 0.000 0.000 0.000) 0.000 8.966 ( 0.000 0.000 0.000) 0.000 9.036 ( 0.000 0.000 0.000) 0.000 9.138 ( 0.000 0.000 0.000) 0.000 9.396 ( 0.000 0.000 0.000) 0.000 9.444 ( 0.000 0.000 0.000) 0.000 9.457 ( 0.000 0.000 0.000) 0.000 9.497 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( 18.852 0.000 -0.864) 18.872 0.452 ( 19.893 0.000 -1.844) 19.978 0.778 ( 23.786 0.000 1.160) 23.814 0.819 ( -13.354 0.000 0.531) 13.365 0.862 ( 14.094 0.000 1.706) 14.197 0.938 ( -12.200 0.000 -0.340) 12.205 1.028 ( 8.372 0.000 -2.338) 8.692 1.097 ( -1.872 0.000 3.160) 3.672 1.119 ( -11.725 0.000 -1.557) 11.828 1.206 ( -6.690 0.000 -2.987) 7.327 1.360 ( -10.413 0.000 1.897) 10.584 1.380 ( -0.563 0.000 1.292) 1.409 1.444 ( -16.398 0.000 -1.252) 16.445 1.496 ( -1.710 0.000 -1.314) 2.157 1.516 ( 4.055 0.000 0.085) 4.056 1.567 ( 9.979 0.000 -0.732) 10.005 1.567 ( 1.303 0.000 2.339) 2.677 1.630 ( 4.269 0.000 1.253) 4.449 1.656 ( 4.333 0.000 -1.158) 4.485 1.711 ( 5.928 0.000 0.745) 5.974 1.749 ( 9.870 0.000 -1.621) 10.002 1.763 ( 4.805 0.000 -0.290) 4.814 1.782 ( -1.981 0.000 1.585) 2.537 1.812 ( -4.283 0.000 -1.660) 4.594 1.850 ( -4.522 0.000 -0.157) 4.525 1.852 ( 5.279 0.000 -0.000) 5.279 1.922 ( 1.306 0.000 1.794) 2.219 1.926 ( 1.547 0.000 -0.646) 1.676 1.931 ( -1.725 0.000 -1.384) 2.212 1.966 ( 2.946 0.000 -0.623) 3.011 1.995 ( -1.490 0.000 -3.506) 3.810 2.018 ( -3.937 0.000 3.744) 5.433 2.061 ( -10.399 0.000 -0.462) 10.410 2.079 ( -3.345 0.000 3.259) 4.670 2.115 ( 6.580 0.000 -1.045) 6.663 2.121 ( -6.002 0.000 -2.782) 6.616 2.146 ( 4.270 0.000 1.177) 4.430 2.157 ( -2.583 0.000 -0.685) 2.672 2.192 ( -0.323 0.000 1.195) 1.238 2.216 ( 0.229 0.000 2.545) 2.555 2.234 ( 0.558 0.000 -0.020) 0.558 2.235 ( 2.728 0.000 1.418) 3.075 2.266 ( 4.157 0.000 1.314) 4.360 2.279 ( 2.690 0.000 -1.261) 2.971 2.319 ( 0.585 0.000 0.918) 1.088 2.375 ( -5.538 0.000 -0.379) 5.551 2.394 ( -3.721 0.000 0.240) 3.729 2.396 ( 0.113 0.000 -0.402) 0.418 2.414 ( -3.028 0.000 -1.344) 3.313 2.415 ( 0.270 0.000 -1.855) 1.875 2.458 ( -1.660 0.000 0.032) 1.661 2.461 ( -2.139 0.000 1.214) 2.460 2.495 ( -0.420 0.000 -3.159) 3.187 2.506 ( 3.727 0.000 0.522) 3.763 2.546 ( 1.801 0.000 -0.780) 1.962 2.569 ( 2.792 0.000 3.311) 4.331 2.593 ( -2.080 0.000 0.530) 2.147 2.622 ( 0.895 0.000 -0.420) 0.988 2.653 ( -2.773 0.000 -1.362) 3.089 2.672 ( -7.619 0.000 4.491) 8.844 2.696 ( -7.658 0.000 -1.373) 7.780 2.713 ( 3.326 0.000 -3.401) 4.757 2.764 ( 4.322 0.000 0.814) 4.398 2.779 ( -2.108 0.000 1.141) 2.397 2.786 ( -1.847 0.000 -1.086) 2.143 2.809 ( -1.199 0.000 -1.620) 2.016 2.838 ( 1.991 0.000 2.025) 2.840 2.864 ( -2.400 0.000 0.378) 2.429 2.941 ( -0.406 0.000 -0.873) 0.963 2.945 ( -2.288 0.000 -0.812) 2.427 2.960 ( -4.113 0.000 2.258) 4.693 2.994 ( -0.233 0.000 -2.186) 2.198 3.012 ( 1.112 0.000 0.957) 1.467 3.035 ( 0.324 0.000 0.434) 0.541 3.039 ( -2.095 0.000 -1.769) 2.742 3.044 ( 1.360 0.000 -1.336) 1.907 3.074 ( -1.315 0.000 -1.712) 2.159 3.100 ( -2.010 0.000 1.060) 2.273 3.193 ( 3.194 0.000 -1.360) 3.471 3.196 ( 1.233 0.000 -3.131) 3.365 3.211 ( 1.642 0.000 2.832) 3.274 3.226 ( 2.645 0.000 -0.819) 2.769 3.250 ( 1.349 0.000 0.627) 1.488 3.259 ( 2.775 0.000 0.964) 2.938 3.323 ( -4.572 0.000 0.781) 4.638 3.366 ( -2.358 0.000 4.182) 4.802 3.412 ( 4.900 0.000 1.502) 5.125 3.437 ( -2.795 0.000 -3.614) 4.568 3.448 ( 2.185 0.000 0.427) 2.226 3.480 ( -1.955 0.000 -0.309) 1.979 3.501 ( 6.274 0.000 1.327) 6.413 3.539 ( 2.855 0.000 1.787) 3.368 3.547 ( -0.247 0.000 -1.670) 1.689 3.650 ( -2.224 0.000 -1.318) 2.585 3.683 ( 0.519 0.000 2.777) 2.825 3.684 ( -1.783 0.000 -0.331) 1.813 3.704 ( -2.765 0.000 -0.139) 2.768 3.705 ( -0.923 0.000 0.920) 1.303 3.724 ( -1.273 0.000 1.526) 1.987 3.789 ( 3.117 0.000 0.793) 3.216 3.824 ( -0.255 0.000 -1.667) 1.686 3.853 ( -0.153 0.000 0.736) 0.751 3.856 ( 2.914 0.000 -1.106) 3.117 3.899 ( -0.253 0.000 0.783) 0.823 3.940 ( 6.030 0.000 -2.684) 6.601 3.946 ( 1.304 0.000 -1.754) 2.186 4.001 ( 0.918 0.000 3.258) 3.385 4.053 ( 2.397 0.000 -5.132) 5.664 4.070 ( 2.273 0.000 -2.994) 3.759 4.146 ( -3.965 0.000 2.841) 4.878 4.168 ( -5.594 0.000 1.402) 5.767 4.169 ( -1.663 0.000 1.406) 2.177 4.341 ( 1.575 0.000 0.709) 1.727 4.384 ( 1.115 0.000 -0.888) 1.426 4.444 ( -2.157 0.000 0.722) 2.275 4.459 ( -2.390 0.000 -0.414) 2.426 4.719 ( 0.255 0.000 -0.029) 0.257 4.778 ( 0.317 0.000 -0.236) 0.395 4.831 ( -0.284 0.000 0.471) 0.549 4.866 ( -0.025 0.000 -0.181) 0.183 7.068 ( 1.003 0.000 -0.227) 1.029 7.080 ( -0.072 0.000 0.359) 0.366 7.093 ( -0.943 0.000 0.187) 0.961 7.098 ( -0.001 0.000 -0.222) 0.222 7.325 ( -0.724 0.000 -0.301) 0.784 7.335 ( -0.645 0.000 0.260) 0.695 7.363 ( 0.088 0.000 0.439) 0.448 7.401 ( -0.010 0.000 -0.389) 0.389 7.649 ( 0.574 0.000 -0.106) 0.584 7.667 ( 0.837 0.000 0.095) 0.842 7.693 ( 2.715 0.000 -0.168) 2.720 7.694 ( 2.624 0.000 0.219) 2.634 7.734 ( -1.134 0.000 0.211) 1.154 7.746 ( -1.282 0.000 -0.235) 1.304 7.756 ( -1.794 0.000 -0.002) 1.794 7.772 ( -0.906 0.000 0.026) 0.907 7.814 ( 2.681 0.000 -0.304) 2.698 7.923 ( -0.112 0.000 0.414) 0.429 7.993 ( -0.790 0.000 -0.120) 0.799 8.007 ( -0.533 0.000 0.110) 0.544 8.184 ( 0.808 0.000 -0.114) 0.816 8.199 ( 0.686 0.000 -0.091) 0.692 8.207 ( 0.306 0.000 -0.147) 0.340 8.237 ( -0.019 0.000 0.016) 0.025 8.295 ( 5.708 0.000 0.011) 5.708 8.417 ( 2.552 0.000 0.411) 2.585 8.433 ( -4.562 0.000 0.782) 4.629 8.488 ( -1.346 0.000 0.209) 1.362 8.523 ( -1.246 0.000 -0.002) 1.246 8.547 ( -2.538 0.000 -0.262) 2.551 8.611 ( -0.490 0.000 0.053) 0.493 8.615 ( -0.231 0.000 -0.070) 0.242 8.672 ( -0.762 0.000 -0.335) 0.832 8.723 ( 2.323 0.000 -0.643) 2.410 8.789 ( 5.038 0.000 0.812) 5.103 8.829 ( 2.231 0.000 -0.427) 2.271 8.885 ( 0.910 0.000 -0.340) 0.972 8.918 ( -3.140 0.000 -0.629) 3.202 8.919 ( -1.158 0.000 -0.226) 1.180 8.923 ( 0.050 0.000 0.457) 0.460 8.930 ( 0.328 0.000 0.563) 0.652 8.964 ( -1.144 0.000 1.086) 1.577 9.049 ( 0.663 0.000 -0.256) 0.711 9.152 ( 0.172 0.000 -0.805) 0.823 9.382 ( -0.811 0.000 0.169) 0.828 9.421 ( -1.276 0.000 -0.273) 1.305 9.466 ( 0.090 0.000 -0.884) 0.889 9.497 ( -0.044 0.000 0.420) 0.423 ======================= Grid point 3 (3/20) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.293 ( 0.000 15.041 0.000) 15.041 0.378 ( 0.000 18.282 0.000) 18.282 0.568 ( 0.000 25.018 0.000) 25.018 0.792 ( 0.000 7.268 0.000) 7.268 0.921 ( 0.000 4.924 0.000) 4.924 1.001 ( 0.000 -1.438 0.000) 1.438 1.107 ( 0.000 -6.204 0.000) 6.204 1.273 ( 0.000 4.187 0.000) 4.187 1.321 ( 0.000 -3.039 0.000) 3.039 1.341 ( 0.000 3.933 0.000) 3.933 1.353 ( 0.000 2.478 0.000) 2.478 1.388 ( 0.000 -1.402 0.000) 1.402 1.439 ( 0.000 -2.173 0.000) 2.173 1.460 ( 0.000 3.596 0.000) 3.596 1.504 ( 0.000 0.176 0.000) 0.176 1.519 ( 0.000 0.491 0.000) 0.491 1.573 ( 0.000 0.018 0.000) 0.018 1.585 ( 0.000 0.369 0.000) 0.369 1.626 ( 0.000 -2.499 0.000) 2.499 1.650 ( 0.000 1.090 0.000) 1.090 1.678 ( 0.000 2.988 0.000) 2.988 1.712 ( 0.000 1.829 0.000) 1.829 1.757 ( 0.000 -1.267 0.000) 1.267 1.771 ( 0.000 -3.678 0.000) 3.678 1.821 ( 0.000 4.577 0.000) 4.577 1.879 ( 0.000 -0.772 0.000) 0.772 1.888 ( 0.000 0.874 0.000) 0.874 1.929 ( 0.000 -5.226 0.000) 5.226 1.945 ( 0.000 2.270 0.000) 2.270 1.994 ( 0.000 0.407 0.000) 0.407 2.014 ( 0.000 -2.092 0.000) 2.092 2.040 ( 0.000 -1.513 0.000) 1.513 2.062 ( 0.000 -4.008 0.000) 4.008 2.117 ( 0.000 -1.878 0.000) 1.878 2.118 ( 0.000 2.435 0.000) 2.435 2.148 ( 0.000 -0.996 0.000) 0.996 2.154 ( 0.000 1.601 0.000) 1.601 2.171 ( 0.000 2.558 0.000) 2.558 2.173 ( 0.000 -1.540 0.000) 1.540 2.190 ( 0.000 -0.471 0.000) 0.471 2.242 ( 0.000 -4.071 0.000) 4.071 2.255 ( 0.000 0.157 0.000) 0.157 2.279 ( 0.000 -0.426 0.000) 0.426 2.293 ( 0.000 1.060 0.000) 1.060 2.317 ( 0.000 0.712 0.000) 0.712 2.364 ( 0.000 -2.196 0.000) 2.196 2.369 ( 0.000 1.357 0.000) 1.357 2.403 ( 0.000 -5.974 0.000) 5.974 2.404 ( 0.000 -0.637 0.000) 0.637 2.451 ( 0.000 -0.498 0.000) 0.498 2.469 ( 0.000 -0.814 0.000) 0.814 2.489 ( 0.000 -0.124 0.000) 0.124 2.489 ( 0.000 0.155 0.000) 0.155 2.528 ( 0.000 -2.088 0.000) 2.088 2.563 ( 0.000 -3.491 0.000) 3.491 2.579 ( 0.000 2.072 0.000) 2.072 2.615 ( 0.000 -1.148 0.000) 1.148 2.624 ( 0.000 0.585 0.000) 0.585 2.651 ( 0.000 0.090 0.000) 0.090 2.667 ( 0.000 2.678 0.000) 2.678 2.723 ( 0.000 0.587 0.000) 0.587 2.741 ( 0.000 2.868 0.000) 2.868 2.763 ( 0.000 -1.969 0.000) 1.969 2.817 ( 0.000 -0.803 0.000) 0.803 2.824 ( 0.000 0.066 0.000) 0.066 2.858 ( 0.000 -0.559 0.000) 0.559 2.861 ( 0.000 1.367 0.000) 1.367 2.896 ( 0.000 -3.955 0.000) 3.955 2.920 ( 0.000 0.653 0.000) 0.653 2.943 ( 0.000 -3.195 0.000) 3.195 2.948 ( 0.000 -3.088 0.000) 3.088 2.974 ( 0.000 -3.616 0.000) 3.616 3.002 ( 0.000 -5.418 0.000) 5.418 3.006 ( 0.000 -2.501 0.000) 2.501 3.031 ( 0.000 -0.290 0.000) 0.290 3.048 ( 0.000 2.195 0.000) 2.195 3.091 ( 0.000 -3.083 0.000) 3.083 3.093 ( 0.000 -0.905 0.000) 0.905 3.116 ( 0.000 0.140 0.000) 0.140 3.156 ( 0.000 -1.641 0.000) 1.641 3.179 ( 0.000 -0.820 0.000) 0.820 3.186 ( 0.000 1.301 0.000) 1.301 3.227 ( 0.000 0.017 0.000) 0.017 3.250 ( 0.000 0.945 0.000) 0.945 3.332 ( 0.000 1.918 0.000) 1.918 3.333 ( 0.000 1.461 0.000) 1.461 3.394 ( 0.000 -2.073 0.000) 2.073 3.406 ( 0.000 -2.568 0.000) 2.568 3.453 ( 0.000 -0.491 0.000) 0.491 3.464 ( 0.000 1.476 0.000) 1.476 3.473 ( 0.000 0.770 0.000) 0.770 3.568 ( 0.000 0.222 0.000) 0.222 3.595 ( 0.000 0.313 0.000) 0.313 3.633 ( 0.000 -0.480 0.000) 0.480 3.654 ( 0.000 -1.445 0.000) 1.445 3.677 ( 0.000 0.733 0.000) 0.733 3.721 ( 0.000 1.972 0.000) 1.972 3.747 ( 0.000 1.635 0.000) 1.635 3.767 ( 0.000 -0.173 0.000) 0.173 3.774 ( 0.000 0.575 0.000) 0.575 3.807 ( 0.000 1.162 0.000) 1.162 3.829 ( 0.000 0.351 0.000) 0.351 3.836 ( 0.000 -0.957 0.000) 0.957 3.855 ( 0.000 0.385 0.000) 0.385 3.893 ( 0.000 -1.103 0.000) 1.103 3.932 ( 0.000 1.316 0.000) 1.316 3.972 ( 0.000 -1.268 0.000) 1.268 4.018 ( 0.000 1.667 0.000) 1.667 4.024 ( 0.000 -0.392 0.000) 0.392 4.160 ( 0.000 -1.288 0.000) 1.288 4.194 ( 0.000 -0.318 0.000) 0.318 4.195 ( 0.000 -4.959 0.000) 4.959 4.331 ( 0.000 0.033 0.000) 0.033 4.382 ( 0.000 0.027 0.000) 0.027 4.455 ( 0.000 -1.476 0.000) 1.476 4.473 ( 0.000 -1.496 0.000) 1.496 4.715 ( 0.000 -0.009 0.000) 0.009 4.772 ( 0.000 -0.050 0.000) 0.050 4.807 ( 0.000 -0.604 0.000) 0.604 4.858 ( 0.000 -0.700 0.000) 0.700 7.062 ( 0.000 -0.072 0.000) 0.072 7.080 ( 0.000 -0.111 0.000) 0.111 7.082 ( 0.000 0.016 0.000) 0.016 7.104 ( 0.000 -0.073 0.000) 0.073 7.336 ( 0.000 -0.592 0.000) 0.592 7.345 ( 0.000 -0.364 0.000) 0.364 7.353 ( 0.000 -0.345 0.000) 0.345 7.380 ( 0.000 -1.734 0.000) 1.734 7.631 ( 0.000 -0.883 0.000) 0.883 7.644 ( 0.000 -0.454 0.000) 0.454 7.645 ( 0.000 -1.124 0.000) 1.124 7.668 ( 0.000 -0.940 0.000) 0.940 7.732 ( 0.000 2.150 0.000) 2.150 7.755 ( 0.000 1.903 0.000) 1.903 7.783 ( 0.000 2.499 0.000) 2.499 7.812 ( 0.000 1.979 0.000) 1.979 7.836 ( 0.000 3.646 0.000) 3.646 7.847 ( 0.000 4.007 0.000) 4.007 8.059 ( 0.000 2.730 0.000) 2.730 8.131 ( 0.000 -2.377 0.000) 2.377 8.166 ( 0.000 -0.765 0.000) 0.765 8.174 ( 0.000 -0.195 0.000) 0.195 8.186 ( 0.000 -0.068 0.000) 0.068 8.189 ( 0.000 0.151 0.000) 0.151 8.263 ( 0.000 2.659 0.000) 2.659 8.374 ( 0.000 2.772 0.000) 2.772 8.456 ( 0.000 -0.697 0.000) 0.697 8.480 ( 0.000 -0.066 0.000) 0.066 8.539 ( 0.000 -3.097 0.000) 3.097 8.596 ( 0.000 -0.917 0.000) 0.917 8.625 ( 0.000 0.288 0.000) 0.288 8.633 ( 0.000 1.044 0.000) 1.044 8.706 ( 0.000 2.945 0.000) 2.945 8.733 ( 0.000 3.317 0.000) 3.317 8.797 ( 0.000 4.273 0.000) 4.273 8.851 ( 0.000 2.618 0.000) 2.618 8.873 ( 0.000 4.420 0.000) 4.420 8.887 ( 0.000 2.616 0.000) 2.616 8.897 ( 0.000 -2.761 0.000) 2.761 8.941 ( 0.000 -2.248 0.000) 2.248 8.988 ( 0.000 3.214 0.000) 3.214 9.000 ( 0.000 4.466 0.000) 4.466 9.090 ( 0.000 5.105 0.000) 5.105 9.149 ( 0.000 1.388 0.000) 1.388 9.378 ( 0.000 -1.507 0.000) 1.507 9.415 ( 0.000 -3.991 0.000) 3.991 9.453 ( 0.000 -4.104 0.000) 4.104 9.470 ( 0.000 -2.669 0.000) 2.669 ======================= Grid point 4 (4/20) ======================= q-point: ( 0.33 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 15.308 9.517 1.290) 18.071 0.580 ( 13.636 10.423 -1.438) 17.224 0.831 ( -7.418 2.769 -0.778) 7.956 0.869 ( 7.994 5.585 0.610) 9.771 0.944 ( 5.858 6.267 0.664) 8.604 0.994 ( -6.658 4.035 -0.379) 7.794 1.049 ( 6.975 1.129 4.595) 8.428 1.076 ( 2.098 3.777 -3.067) 5.299 1.143 ( -9.619 1.596 0.299) 9.755 1.162 ( -2.636 -0.452 -3.299) 4.247 1.360 ( -9.707 0.047 0.292) 9.712 1.439 ( -2.282 1.719 -0.975) 3.019 1.457 ( -7.542 2.355 0.784) 7.940 1.531 ( 3.121 1.457 -0.794) 3.535 1.544 ( 0.032 -0.176 0.737) 0.758 1.561 ( 2.391 0.083 0.991) 2.590 1.593 ( -0.996 1.615 0.321) 1.925 1.636 ( 6.394 -0.849 -0.431) 6.464 1.666 ( 5.643 2.219 -0.162) 6.066 1.697 ( 2.323 -2.228 1.105) 3.403 1.731 ( 5.116 -1.031 -1.157) 5.346 1.753 ( 5.115 -3.408 -1.885) 6.429 1.793 ( 4.938 2.483 0.492) 5.550 1.806 ( -2.163 1.553 1.171) 2.909 1.836 ( 2.294 1.551 1.544) 3.171 1.884 ( -0.925 -1.501 1.020) 2.037 1.904 ( 2.135 -0.277 0.552) 2.222 1.938 ( 3.054 0.909 -0.814) 3.289 1.939 ( -1.490 -0.446 -1.292) 2.022 1.975 ( -0.335 1.621 0.457) 1.717 2.002 ( -3.868 1.446 -3.048) 5.133 2.019 ( 1.079 -3.646 1.528) 4.098 2.030 ( -2.779 -1.049 1.207) 3.207 2.070 ( -3.921 -1.217 -1.378) 4.331 2.090 ( -4.906 -2.303 -1.273) 5.567 2.094 ( -1.035 0.498 1.279) 1.719 2.118 ( -2.286 -0.094 -0.491) 2.340 2.153 ( -1.858 -1.032 1.714) 2.730 2.172 ( -0.553 0.400 -0.710) 0.985 2.216 ( -1.577 -0.755 1.466) 2.281 2.225 ( 0.913 -0.515 -0.289) 1.088 2.235 ( -1.903 0.184 -0.930) 2.126 2.270 ( -0.029 -1.659 1.072) 1.976 2.294 ( 0.289 -1.590 -0.137) 1.622 2.344 ( 3.200 1.703 1.142) 3.800 2.354 ( -1.436 -1.102 -0.532) 1.887 2.370 ( -1.865 -2.178 -0.011) 2.867 2.378 ( -1.288 -0.207 -0.458) 1.383 2.401 ( 0.686 -2.491 -1.049) 2.788 2.423 ( 2.620 2.391 1.064) 3.703 2.440 ( -0.672 0.139 -0.958) 1.178 2.472 ( -2.703 -0.693 1.352) 3.100 2.495 ( 1.005 0.715 1.116) 1.663 2.508 ( 1.846 0.116 1.212) 2.211 2.554 ( -2.346 -1.565 0.781) 2.926 2.570 ( 0.316 1.957 -2.136) 2.914 2.595 ( 2.828 -0.776 1.421) 3.258 2.634 ( -2.671 -1.810 1.997) 3.795 2.639 ( -1.189 2.662 -0.856) 3.038 2.660 ( -0.754 -1.346 0.446) 1.606 2.698 ( 0.635 -0.624 -1.618) 1.847 2.715 ( -3.317 -0.074 -3.940) 5.151 2.753 ( -4.635 -0.342 -1.082) 4.772 2.780 ( 0.635 -0.568 0.058) 0.854 2.796 ( -2.269 0.755 -0.314) 2.412 2.823 ( -0.071 1.076 1.109) 1.547 2.851 ( -0.620 -1.105 0.504) 1.363 2.863 ( -1.412 0.269 0.978) 1.739 2.885 ( -0.811 -4.522 -1.256) 4.762 2.919 ( -1.046 -0.608 -1.387) 1.841 2.932 ( -0.541 -2.972 0.466) 3.057 2.970 ( -2.245 -3.659 -0.376) 4.309 2.989 ( 0.652 -2.286 1.612) 2.872 3.010 ( -0.356 -0.872 0.416) 1.030 3.046 ( -1.404 -0.061 -2.792) 3.126 3.048 ( 0.053 -2.004 -0.289) 2.025 3.064 ( -0.281 1.813 -0.148) 1.840 3.100 ( -1.212 -0.284 0.534) 1.354 3.160 ( 1.474 -2.140 -4.104) 4.857 3.171 ( 1.187 -4.692 0.549) 4.871 3.182 ( 2.486 -1.382 0.249) 2.855 3.194 ( 1.208 -1.143 1.873) 2.504 3.235 ( 2.219 0.315 0.363) 2.270 3.293 ( -0.742 1.479 -0.289) 1.680 3.321 ( -3.863 -0.386 2.155) 4.440 3.354 ( 0.303 -0.689 3.191) 3.279 3.405 ( -1.601 -0.061 -0.933) 1.854 3.434 ( 2.159 -1.980 -0.071) 2.930 3.457 ( 4.789 0.279 -1.284) 4.966 3.473 ( 2.142 -0.635 -0.195) 2.243 3.504 ( -0.169 2.129 1.501) 2.610 3.537 ( 3.075 0.147 -0.710) 3.159 3.574 ( -0.943 1.705 0.442) 1.998 3.634 ( -2.447 -1.533 -0.412) 2.917 3.670 ( 1.647 -0.251 -0.323) 1.697 3.689 ( -0.806 0.467 3.695) 3.811 3.712 ( -3.391 0.426 0.804) 3.511 3.735 ( 0.292 1.797 -1.025) 2.089 3.755 ( -0.874 2.136 0.449) 2.352 3.792 ( 1.886 0.553 0.969) 2.191 3.803 ( -1.003 -1.218 -0.830) 1.783 3.846 ( 1.805 -0.362 0.613) 1.940 3.859 ( 1.098 -0.900 -0.961) 1.714 3.890 ( -1.086 -1.193 1.417) 2.147 3.930 ( 6.338 -0.247 -3.734) 7.360 3.958 ( 2.551 1.042 -2.458) 3.693 4.004 ( -0.625 0.753 3.501) 3.635 4.043 ( 2.815 -0.779 -4.752) 5.577 4.071 ( 1.397 -0.359 -2.127) 2.570 4.130 ( -3.321 -1.990 0.882) 3.971 4.147 ( -1.843 -0.417 2.455) 3.098 4.174 ( -1.599 0.134 1.524) 2.213 4.339 ( 1.310 -0.015 0.585) 1.435 4.377 ( 0.554 -0.591 -0.716) 1.081 4.429 ( -1.961 -1.354 0.626) 2.464 4.444 ( -2.239 -1.350 -0.369) 2.641 4.718 ( 0.217 -0.053 -0.001) 0.223 4.777 ( 0.343 -0.060 -0.327) 0.478 4.812 ( -0.048 -1.367 0.466) 1.445 4.856 ( -0.101 -0.886 -0.169) 0.908 7.069 ( 0.777 0.027 -0.137) 0.789 7.080 ( -0.082 -0.082 0.323) 0.343 7.089 ( 0.115 -0.597 -0.199) 0.640 7.095 ( -0.734 0.048 0.038) 0.737 7.325 ( -0.564 -0.023 -0.237) 0.612 7.332 ( -0.608 -0.192 0.206) 0.670 7.350 ( -0.176 -1.050 0.317) 1.110 7.377 ( -0.178 -1.929 -0.268) 1.956 7.641 ( 0.308 -0.824 0.027) 0.880 7.663 ( 0.757 -1.059 0.134) 1.308 7.688 ( 2.955 -0.669 -0.020) 3.030 7.703 ( 2.049 -1.358 -0.218) 2.468 7.737 ( -0.241 1.701 -0.011) 1.718 7.742 ( -0.540 1.005 -0.103) 1.146 7.797 ( -1.790 3.648 0.038) 4.064 7.809 ( -1.971 3.539 0.073) 4.052 7.836 ( 2.092 1.756 -0.235) 2.741 7.897 ( 3.862 0.209 0.349) 3.883 8.021 ( -2.139 1.747 0.087) 2.763 8.048 ( -3.012 2.261 -0.129) 3.768 8.180 ( 1.206 -1.099 -0.064) 1.633 8.190 ( 1.779 -0.610 0.049) 1.881 8.232 ( 0.658 2.485 0.022) 2.571 8.261 ( -0.250 1.909 -0.121) 1.929 8.295 ( 4.953 0.301 0.108) 4.963 8.361 ( 1.777 -1.987 0.200) 2.673 8.430 ( -4.620 -1.198 0.311) 4.783 8.479 ( -1.358 -0.428 -0.173) 1.435 8.512 ( -0.310 -1.187 0.022) 1.227 8.540 ( -1.274 -0.556 -0.137) 1.397 8.646 ( 0.106 2.257 0.119) 2.263 8.657 ( 1.068 2.576 0.098) 2.790 8.746 ( 0.259 4.917 -0.525) 4.952 8.766 ( 1.429 4.201 -0.204) 4.442 8.781 ( 3.338 0.086 0.471) 3.372 8.844 ( 0.666 1.547 -0.358) 1.722 8.872 ( -2.761 -3.375 0.508) 4.390 8.902 ( -1.342 -1.625 -0.273) 2.125 8.911 ( 0.250 1.509 0.128) 1.535 8.927 ( 0.769 1.664 0.298) 1.857 8.977 ( -0.336 3.410 0.111) 3.428 8.993 ( -0.046 4.407 -0.302) 4.418 9.094 ( 0.173 4.244 -0.107) 4.248 9.149 ( 0.013 0.974 -0.102) 0.979 9.361 ( -0.793 -1.938 0.176) 2.102 9.412 ( -1.520 -1.618 -0.192) 2.228 9.427 ( 0.442 -3.481 -0.300) 3.522 9.473 ( -0.153 -2.819 0.099) 2.825 ======================= Grid point 6 (5/20) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 0.000 14.744 0.000) 14.744 0.717 ( 0.000 15.564 0.000) 15.564 0.842 ( 0.000 5.017 0.000) 5.017 0.987 ( 0.000 1.950 0.000) 1.950 1.012 ( 0.000 12.012 0.000) 12.012 1.055 ( 0.000 6.911 0.000) 6.911 1.089 ( 0.000 5.152 0.000) 5.152 1.276 ( 0.000 -0.540 0.000) 0.540 1.311 ( 0.000 -4.280 0.000) 4.280 1.383 ( 0.000 0.448 0.000) 0.448 1.421 ( 0.000 2.841 0.000) 2.841 1.432 ( 0.000 3.355 0.000) 3.355 1.453 ( 0.000 2.121 0.000) 2.121 1.476 ( 0.000 -1.541 0.000) 1.541 1.507 ( 0.000 -0.572 0.000) 0.572 1.533 ( 0.000 1.738 0.000) 1.738 1.556 ( 0.000 -1.160 0.000) 1.160 1.565 ( 0.000 -0.672 0.000) 0.672 1.606 ( 0.000 0.798 0.000) 0.798 1.648 ( 0.000 -0.723 0.000) 0.723 1.705 ( 0.000 -1.418 0.000) 1.418 1.719 ( 0.000 -1.487 0.000) 1.487 1.737 ( 0.000 0.629 0.000) 0.629 1.769 ( 0.000 1.584 0.000) 1.584 1.847 ( 0.000 -4.011 0.000) 4.011 1.872 ( 0.000 0.060 0.000) 0.060 1.880 ( 0.000 -1.167 0.000) 1.167 1.900 ( 0.000 4.251 0.000) 4.251 1.937 ( 0.000 -1.012 0.000) 1.012 1.950 ( 0.000 -3.078 0.000) 3.078 1.997 ( 0.000 2.737 0.000) 2.737 2.004 ( 0.000 -0.181 0.000) 0.181 2.026 ( 0.000 1.503 0.000) 1.503 2.097 ( 0.000 -2.792 0.000) 2.792 2.120 ( 0.000 -1.533 0.000) 1.533 2.133 ( 0.000 -2.748 0.000) 2.748 2.170 ( 0.000 1.855 0.000) 1.855 2.185 ( 0.000 -1.560 0.000) 1.560 2.188 ( 0.000 -0.597 0.000) 0.597 2.209 ( 0.000 0.106 0.000) 0.106 2.215 ( 0.000 1.729 0.000) 1.729 2.251 ( 0.000 -0.052 0.000) 0.052 2.272 ( 0.000 -0.791 0.000) 0.791 2.278 ( 0.000 1.404 0.000) 1.404 2.317 ( 0.000 1.337 0.000) 1.337 2.335 ( 0.000 0.804 0.000) 0.804 2.359 ( 0.000 -0.104 0.000) 0.104 2.383 ( 0.000 -2.124 0.000) 2.124 2.408 ( 0.000 -0.484 0.000) 0.484 2.425 ( 0.000 -1.568 0.000) 1.568 2.457 ( 0.000 -0.198 0.000) 0.198 2.467 ( 0.000 -1.594 0.000) 1.594 2.480 ( 0.000 1.460 0.000) 1.460 2.497 ( 0.000 -1.102 0.000) 1.102 2.540 ( 0.000 -4.722 0.000) 4.722 2.579 ( 0.000 2.641 0.000) 2.641 2.627 ( 0.000 -3.957 0.000) 3.957 2.629 ( 0.000 0.351 0.000) 0.351 2.631 ( 0.000 2.215 0.000) 2.215 2.678 ( 0.000 -0.724 0.000) 0.724 2.682 ( 0.000 -0.131 0.000) 0.131 2.746 ( 0.000 -4.279 0.000) 4.279 2.763 ( 0.000 -5.111 0.000) 5.111 2.784 ( 0.000 -2.507 0.000) 2.507 2.813 ( 0.000 1.006 0.000) 1.006 2.824 ( 0.000 -0.362 0.000) 0.362 2.841 ( 0.000 -6.070 0.000) 6.070 2.846 ( 0.000 -3.502 0.000) 3.502 2.866 ( 0.000 0.375 0.000) 0.375 2.880 ( 0.000 0.744 0.000) 0.744 2.917 ( 0.000 -1.635 0.000) 1.635 2.925 ( 0.000 -0.238 0.000) 0.238 2.949 ( 0.000 1.917 0.000) 1.917 2.997 ( 0.000 -2.994 0.000) 2.994 3.009 ( 0.000 0.670 0.000) 0.670 3.024 ( 0.000 -2.900 0.000) 2.900 3.076 ( 0.000 0.229 0.000) 0.229 3.092 ( 0.000 -2.253 0.000) 2.253 3.092 ( 0.000 -0.473 0.000) 0.473 3.149 ( 0.000 1.460 0.000) 1.460 3.156 ( 0.000 -0.897 0.000) 0.897 3.215 ( 0.000 1.441 0.000) 1.441 3.236 ( 0.000 0.872 0.000) 0.872 3.273 ( 0.000 1.137 0.000) 1.137 3.311 ( 0.000 -4.014 0.000) 4.014 3.366 ( 0.000 -0.598 0.000) 0.598 3.370 ( 0.000 1.569 0.000) 1.569 3.386 ( 0.000 0.674 0.000) 0.674 3.431 ( 0.000 -0.815 0.000) 0.815 3.497 ( 0.000 1.409 0.000) 1.409 3.503 ( 0.000 1.346 0.000) 1.346 3.579 ( 0.000 1.199 0.000) 1.199 3.591 ( 0.000 -3.956 0.000) 3.956 3.602 ( 0.000 1.069 0.000) 1.069 3.642 ( 0.000 0.552 0.000) 0.552 3.689 ( 0.000 -0.044 0.000) 0.044 3.723 ( 0.000 -1.649 0.000) 1.649 3.762 ( 0.000 -1.573 0.000) 1.573 3.763 ( 0.000 -0.733 0.000) 0.733 3.774 ( 0.000 -0.522 0.000) 0.522 3.815 ( 0.000 -0.423 0.000) 0.423 3.830 ( 0.000 1.208 0.000) 1.208 3.836 ( 0.000 1.658 0.000) 1.658 3.884 ( 0.000 0.596 0.000) 0.596 3.884 ( 0.000 1.332 0.000) 1.332 3.946 ( 0.000 -1.225 0.000) 1.225 3.949 ( 0.000 0.358 0.000) 0.358 4.005 ( 0.000 -1.429 0.000) 1.429 4.057 ( 0.000 2.028 0.000) 2.028 4.113 ( 0.000 -2.393 0.000) 2.393 4.133 ( 0.000 -1.393 0.000) 1.393 4.179 ( 0.000 -1.221 0.000) 1.221 4.344 ( 0.000 0.890 0.000) 0.890 4.384 ( 0.000 0.299 0.000) 0.299 4.419 ( 0.000 -1.936 0.000) 1.936 4.440 ( 0.000 -1.530 0.000) 1.530 4.719 ( 0.000 0.537 0.000) 0.537 4.774 ( 0.000 0.332 0.000) 0.332 4.789 ( 0.000 -1.111 0.000) 1.111 4.838 ( 0.000 -1.238 0.000) 1.238 7.063 ( 0.000 0.254 0.000) 0.254 7.077 ( 0.000 -0.130 0.000) 0.130 7.082 ( 0.000 -0.025 0.000) 0.025 7.098 ( 0.000 -0.526 0.000) 0.526 7.326 ( 0.000 -0.292 0.000) 0.292 7.338 ( 0.000 -0.278 0.000) 0.278 7.345 ( 0.000 -0.429 0.000) 0.429 7.348 ( 0.000 -1.179 0.000) 1.179 7.615 ( 0.000 -0.797 0.000) 0.797 7.622 ( 0.000 -0.814 0.000) 0.814 7.628 ( 0.000 -1.078 0.000) 1.078 7.644 ( 0.000 -1.371 0.000) 1.371 7.802 ( 0.000 3.901 0.000) 3.901 7.819 ( 0.000 3.723 0.000) 3.723 7.835 ( 0.000 2.314 0.000) 2.314 7.853 ( 0.000 1.776 0.000) 1.776 7.900 ( 0.000 3.090 0.000) 3.090 7.917 ( 0.000 3.079 0.000) 3.079 8.078 ( 0.000 -0.497 0.000) 0.497 8.092 ( 0.000 -1.556 0.000) 1.556 8.167 ( 0.000 0.683 0.000) 0.683 8.177 ( 0.000 0.527 0.000) 0.527 8.186 ( 0.000 -0.098 0.000) 0.098 8.199 ( 0.000 0.777 0.000) 0.777 8.344 ( 0.000 4.522 0.000) 4.522 8.420 ( 0.000 1.394 0.000) 1.394 8.434 ( 0.000 -1.500 0.000) 1.500 8.466 ( 0.000 -1.342 0.000) 1.342 8.480 ( 0.000 -2.119 0.000) 2.119 8.583 ( 0.000 0.668 0.000) 0.668 8.628 ( 0.000 -0.345 0.000) 0.345 8.657 ( 0.000 1.025 0.000) 1.025 8.751 ( 0.000 1.353 0.000) 1.353 8.773 ( 0.000 0.328 0.000) 0.328 8.810 ( 0.000 -3.954 0.000) 3.954 8.860 ( 0.000 -2.563 0.000) 2.563 8.922 ( 0.000 3.335 0.000) 3.335 8.929 ( 0.000 4.104 0.000) 4.104 8.945 ( 0.000 2.517 0.000) 2.517 8.968 ( 0.000 3.768 0.000) 3.768 9.060 ( 0.000 4.038 0.000) 4.038 9.107 ( 0.000 5.270 0.000) 5.270 9.201 ( 0.000 3.721 0.000) 3.721 9.217 ( 0.000 6.580 0.000) 6.580 9.318 ( 0.000 -4.910 0.000) 4.910 9.354 ( 0.000 -0.457 0.000) 0.457 9.354 ( 0.000 -5.141 0.000) 5.141 9.417 ( 0.000 -2.123 0.000) 2.123 ======================= Grid point 7 (6/20) ======================= q-point: ( 0.33 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 11.556 10.728 1.154) 15.810 0.809 ( 4.712 11.261 0.539) 12.219 0.907 ( 2.239 3.731 -2.154) 4.855 0.954 ( -2.380 4.164 1.069) 4.914 1.041 ( 0.099 7.520 -1.329) 7.638 1.085 ( -5.652 5.280 -0.142) 7.736 1.163 ( 2.605 5.040 1.072) 5.774 1.209 ( 1.005 6.914 -1.697) 7.189 1.222 ( 5.384 5.895 0.012) 7.983 1.246 ( -5.046 8.899 0.444) 10.239 1.365 ( -6.050 1.103 0.088) 6.151 1.414 ( 3.462 -4.248 -2.142) 5.884 1.473 ( -4.832 -0.790 2.195) 5.366 1.504 ( 1.471 -4.141 0.969) 4.500 1.518 ( -0.291 -1.744 -0.892) 1.980 1.545 ( 2.317 -0.934 1.238) 2.789 1.584 ( -4.575 -4.315 2.240) 6.676 1.605 ( -3.303 -0.544 -3.012) 4.503 1.642 ( 0.260 -2.924 1.210) 3.175 1.669 ( 3.144 -4.144 -1.879) 5.531 1.739 ( 2.339 0.544 0.169) 2.407 1.749 ( 4.492 3.561 1.381) 5.896 1.809 ( 2.730 -0.826 -1.017) 3.028 1.822 ( 3.847 -0.585 1.158) 4.060 1.870 ( 3.930 0.473 0.189) 3.963 1.880 ( 2.778 1.161 1.173) 3.232 1.901 ( 3.587 1.982 -0.953) 4.208 1.913 ( 3.760 0.767 -0.278) 3.848 1.940 ( 1.306 -0.108 0.121) 1.316 1.973 ( 1.312 -0.708 -0.317) 1.524 2.009 ( -2.097 -0.660 -1.202) 2.506 2.011 ( 0.767 0.029 0.606) 0.977 2.034 ( 0.177 2.671 0.201) 2.685 2.065 ( 1.645 -0.266 -1.361) 2.151 2.084 ( -4.183 -0.400 -1.150) 4.356 2.103 ( -6.150 1.562 -0.763) 6.391 2.140 ( -1.004 -0.575 3.835) 4.005 2.158 ( -2.860 0.327 0.967) 3.037 2.166 ( -1.206 -1.138 -0.936) 1.904 2.197 ( -2.656 -1.312 -0.732) 3.051 2.209 ( -3.338 2.223 -0.200) 4.015 2.232 ( -2.110 1.243 1.423) 2.832 2.263 ( -1.401 0.123 -0.957) 1.702 2.273 ( -0.375 -1.105 0.137) 1.175 2.293 ( 1.979 -3.132 -1.157) 3.882 2.328 ( -3.361 -0.398 0.246) 3.393 2.341 ( 1.213 -2.248 -0.421) 2.589 2.378 ( -1.979 -0.569 0.511) 2.122 2.406 ( 1.597 1.913 0.382) 2.521 2.434 ( 0.077 -1.600 -0.039) 1.603 2.459 ( 3.113 -1.237 3.011) 4.504 2.464 ( -1.893 0.352 -0.649) 2.032 2.488 ( 0.994 -1.553 -1.193) 2.196 2.509 ( 1.799 -0.035 0.717) 1.937 2.529 ( -2.094 -0.821 -0.851) 2.404 2.557 ( -2.881 -0.772 1.497) 3.337 2.592 ( 0.090 -0.382 -1.410) 1.464 2.604 ( -1.525 0.181 1.221) 1.962 2.638 ( 0.073 -2.407 0.571) 2.475 2.653 ( 2.476 0.885 1.272) 2.921 2.691 ( -0.799 -1.218 0.558) 1.560 2.733 ( 1.429 1.923 -3.398) 4.157 2.741 ( -2.271 0.448 1.624) 2.828 2.767 ( -3.131 -0.489 -2.363) 3.953 2.780 ( -0.451 -4.446 1.261) 4.643 2.790 ( 0.104 -1.918 -0.526) 1.991 2.816 ( -3.150 -1.627 -0.749) 3.623 2.833 ( 0.390 -2.960 0.195) 2.992 2.849 ( -0.451 -0.393 -0.465) 0.758 2.873 ( -0.558 -0.465 -1.639) 1.792 2.905 ( 0.086 -2.650 -1.739) 3.171 2.936 ( -1.004 1.934 -1.334) 2.555 2.954 ( -2.526 -1.715 2.608) 4.015 2.986 ( 2.646 -0.451 1.169) 2.928 3.007 ( 0.020 -1.822 0.066) 1.823 3.046 ( -0.893 -3.138 0.476) 3.297 3.051 ( -0.971 -1.575 -0.322) 1.879 3.093 ( -0.232 0.193 0.955) 1.002 3.112 ( 1.289 -0.419 -1.052) 1.716 3.129 ( -1.076 -0.801 -4.298) 4.502 3.161 ( 0.722 0.264 -1.392) 1.591 3.182 ( -1.019 0.426 3.179) 3.365 3.242 ( 0.159 -0.101 -1.757) 1.767 3.303 ( -0.243 -3.101 3.257) 4.504 3.311 ( -0.610 -0.188 1.272) 1.423 3.342 ( -1.759 0.698 -0.456) 1.947 3.377 ( 0.645 -2.953 -0.489) 3.062 3.390 ( -2.470 -1.603 0.868) 3.070 3.449 ( 4.883 -0.059 -2.004) 5.278 3.492 ( 2.067 1.892 1.964) 3.422 3.541 ( 0.374 0.207 -0.469) 0.634 3.561 ( 1.012 2.368 1.057) 2.783 3.587 ( -0.475 -0.509 -0.261) 0.744 3.620 ( -0.770 0.113 0.065) 0.781 3.648 ( 2.734 -1.162 2.072) 3.621 3.686 ( -2.795 -0.845 0.061) 2.920 3.722 ( -0.730 1.011 1.886) 2.261 3.764 ( 1.079 0.350 -1.434) 1.829 3.778 ( -0.310 -0.597 -1.775) 1.898 3.797 ( 0.281 0.078 2.386) 2.404 3.808 ( -0.317 0.468 0.472) 0.737 3.819 ( 1.559 -1.882 0.933) 2.616 3.834 ( -0.289 -0.406 -1.448) 1.531 3.859 ( -0.813 -0.925 1.289) 1.783 3.940 ( 4.107 0.924 -3.341) 5.374 3.981 ( 3.306 1.125 -2.358) 4.214 4.013 ( 0.308 -1.348 -2.467) 2.829 4.030 ( -0.612 0.019 0.532) 0.811 4.056 ( 0.055 0.070 0.795) 0.800 4.113 ( 1.796 0.001 -1.298) 2.216 4.141 ( 0.300 -0.209 2.171) 2.202 4.173 ( -0.407 -0.308 1.414) 1.503 4.343 ( 0.371 0.352 0.252) 0.570 4.367 ( -0.525 -0.265 -0.155) 0.609 4.399 ( -1.425 -1.527 0.148) 2.094 4.414 ( -2.054 -1.449 -0.118) 2.517 4.721 ( 0.101 0.374 0.032) 0.389 4.777 ( 0.299 -0.121 -1.150) 1.194 4.786 ( -0.381 -1.051 1.221) 1.655 4.834 ( -0.233 -1.297 -0.142) 1.326 7.066 ( 0.179 -0.207 -0.040) 0.277 7.077 ( -0.237 -0.247 0.195) 0.394 7.081 ( 0.325 -0.066 -0.187) 0.380 7.095 ( -0.346 -0.082 0.033) 0.357 7.323 ( -0.066 -0.170 -0.065) 0.194 7.330 ( -0.495 -0.061 0.065) 0.503 7.333 ( -0.561 -0.559 0.182) 0.813 7.343 ( -0.404 -1.209 -0.166) 1.286 7.622 ( 0.273 -0.889 0.128) 0.939 7.638 ( 0.609 -1.178 0.032) 1.327 7.657 ( 1.656 -2.035 0.035) 2.624 7.662 ( 1.206 -1.775 -0.230) 2.158 7.787 ( -0.724 2.722 0.046) 2.818 7.790 ( -0.825 2.657 -0.126) 2.784 7.851 ( -1.163 1.302 0.135) 1.751 7.867 ( 0.379 1.070 -0.229) 1.159 7.902 ( 0.533 5.062 0.061) 5.090 7.936 ( 2.754 3.448 0.123) 4.415 8.053 ( -1.736 1.340 0.045) 2.194 8.081 ( -1.339 0.991 -0.077) 1.667 8.165 ( 0.983 -0.310 0.003) 1.031 8.178 ( 1.434 -0.541 -0.051) 1.534 8.250 ( 2.856 -0.691 0.242) 2.949 8.271 ( 2.736 -1.118 -0.134) 2.959 8.331 ( 0.245 2.857 -0.065) 2.868 8.372 ( -1.809 2.050 0.114) 2.736 8.413 ( -3.315 0.434 0.216) 3.350 8.472 ( -1.617 -1.172 -0.049) 1.998 8.484 ( 1.196 -0.433 -0.124) 1.279 8.526 ( -0.740 -0.516 -0.133) 0.911 8.666 ( 0.699 -1.021 0.326) 1.280 8.692 ( 1.884 0.177 -0.256) 1.910 8.749 ( -0.059 -0.832 -0.027) 0.834 8.789 ( 1.941 -0.899 0.228) 2.151 8.817 ( 0.165 -1.153 0.001) 1.165 8.855 ( -1.537 -2.086 -0.018) 2.591 8.891 ( -0.660 5.066 -0.414) 5.125 8.913 ( -1.526 4.803 0.027) 5.040 8.949 ( 0.534 1.834 0.196) 1.920 8.975 ( 0.078 2.005 0.050) 2.007 9.070 ( 0.659 5.605 -0.145) 5.646 9.109 ( 0.278 6.374 0.023) 6.380 9.196 ( -0.618 4.746 0.080) 4.787 9.203 ( -0.610 4.478 -0.066) 4.520 9.310 ( -0.378 -3.119 -0.076) 3.143 9.350 ( 0.179 -3.245 0.257) 3.260 9.361 ( -0.021 -3.226 -0.080) 3.227 9.403 ( -0.832 -3.299 -0.100) 3.404 ======================= Grid point 9 (7/20) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 0.000 11.988 0.000) 11.988 0.935 ( 0.000 3.884 0.000) 3.884 0.978 ( 0.000 9.281 0.000) 9.281 1.088 ( 0.000 7.653 0.000) 7.653 1.116 ( 0.000 -2.147 0.000) 2.147 1.119 ( 0.000 1.921 0.000) 1.921 1.180 ( 0.000 -6.679 0.000) 6.679 1.237 ( 0.000 5.214 0.000) 5.214 1.297 ( 0.000 -10.718 0.000) 10.718 1.353 ( 0.000 -6.282 0.000) 6.282 1.376 ( 0.000 10.356 0.000) 10.356 1.436 ( 0.000 1.161 0.000) 1.161 1.447 ( 0.000 -0.433 0.000) 0.433 1.448 ( 0.000 -1.077 0.000) 1.077 1.475 ( 0.000 -2.769 0.000) 2.769 1.513 ( 0.000 -2.106 0.000) 2.106 1.602 ( 0.000 1.366 0.000) 1.366 1.607 ( 0.000 0.898 0.000) 0.898 1.656 ( 0.000 4.109 0.000) 4.109 1.686 ( 0.000 1.821 0.000) 1.821 1.697 ( 0.000 0.817 0.000) 0.817 1.709 ( 0.000 2.197 0.000) 2.197 1.738 ( 0.000 -0.657 0.000) 0.657 1.741 ( 0.000 -2.302 0.000) 2.302 1.848 ( 0.000 3.004 0.000) 3.004 1.881 ( 0.000 0.020 0.000) 0.020 1.896 ( 0.000 0.867 0.000) 0.867 1.900 ( 0.000 -0.536 0.000) 0.536 1.934 ( 0.000 -0.191 0.000) 0.191 1.964 ( 0.000 -3.304 0.000) 3.304 1.995 ( 0.000 2.458 0.000) 2.458 2.020 ( 0.000 -0.740 0.000) 0.740 2.021 ( 0.000 -2.527 0.000) 2.527 2.041 ( 0.000 -4.555 0.000) 4.555 2.084 ( 0.000 0.413 0.000) 0.413 2.119 ( 0.000 4.201 0.000) 4.201 2.147 ( 0.000 -1.540 0.000) 1.540 2.184 ( 0.000 -3.590 0.000) 3.590 2.206 ( 0.000 1.270 0.000) 1.270 2.228 ( 0.000 0.982 0.000) 0.982 2.250 ( 0.000 3.123 0.000) 3.123 2.256 ( 0.000 1.328 0.000) 1.328 2.273 ( 0.000 0.145 0.000) 0.145 2.283 ( 0.000 0.727 0.000) 0.727 2.320 ( 0.000 -0.776 0.000) 0.776 2.340 ( 0.000 -1.651 0.000) 1.651 2.358 ( 0.000 -0.906 0.000) 0.906 2.372 ( 0.000 0.472 0.000) 0.472 2.383 ( 0.000 1.314 0.000) 1.314 2.389 ( 0.000 -2.024 0.000) 2.024 2.432 ( 0.000 1.598 0.000) 1.598 2.442 ( 0.000 -2.386 0.000) 2.386 2.468 ( 0.000 -0.748 0.000) 0.748 2.478 ( 0.000 -2.992 0.000) 2.992 2.545 ( 0.000 -1.467 0.000) 1.467 2.597 ( 0.000 4.487 0.000) 4.487 2.597 ( 0.000 -6.428 0.000) 6.428 2.617 ( 0.000 1.532 0.000) 1.532 2.630 ( 0.000 -0.361 0.000) 0.361 2.657 ( 0.000 -1.716 0.000) 1.716 2.682 ( 0.000 0.446 0.000) 0.446 2.696 ( 0.000 1.045 0.000) 1.045 2.743 ( 0.000 0.541 0.000) 0.541 2.743 ( 0.000 1.546 0.000) 1.546 2.752 ( 0.000 0.436 0.000) 0.436 2.792 ( 0.000 -1.205 0.000) 1.205 2.800 ( 0.000 -1.257 0.000) 1.257 2.812 ( 0.000 -1.507 0.000) 1.507 2.886 ( 0.000 -3.252 0.000) 3.252 2.897 ( 0.000 -1.278 0.000) 1.278 2.904 ( 0.000 0.832 0.000) 0.832 2.910 ( 0.000 -0.122 0.000) 0.122 2.961 ( 0.000 -1.058 0.000) 1.058 2.964 ( 0.000 -0.755 0.000) 0.755 2.996 ( 0.000 0.383 0.000) 0.383 2.998 ( 0.000 -0.216 0.000) 0.216 3.046 ( 0.000 -0.198 0.000) 0.198 3.073 ( 0.000 -1.630 0.000) 1.630 3.103 ( 0.000 3.224 0.000) 3.224 3.157 ( 0.000 0.433 0.000) 0.433 3.197 ( 0.000 0.476 0.000) 0.476 3.214 ( 0.000 -4.618 0.000) 4.618 3.225 ( 0.000 1.836 0.000) 1.836 3.276 ( 0.000 -1.564 0.000) 1.564 3.299 ( 0.000 5.670 0.000) 5.670 3.376 ( 0.000 0.911 0.000) 0.911 3.379 ( 0.000 -0.871 0.000) 0.871 3.399 ( 0.000 1.685 0.000) 1.685 3.419 ( 0.000 -1.615 0.000) 1.615 3.461 ( 0.000 -6.297 0.000) 6.297 3.515 ( 0.000 0.682 0.000) 0.682 3.528 ( 0.000 -0.557 0.000) 0.557 3.624 ( 0.000 2.824 0.000) 2.824 3.634 ( 0.000 2.149 0.000) 2.149 3.671 ( 0.000 -1.584 0.000) 1.584 3.678 ( 0.000 2.265 0.000) 2.265 3.685 ( 0.000 -2.469 0.000) 2.469 3.710 ( 0.000 -2.074 0.000) 2.074 3.737 ( 0.000 -1.127 0.000) 1.127 3.744 ( 0.000 -1.438 0.000) 1.438 3.840 ( 0.000 1.465 0.000) 1.465 3.852 ( 0.000 0.393 0.000) 0.393 3.874 ( 0.000 1.779 0.000) 1.779 3.893 ( 0.000 -0.117 0.000) 0.117 3.903 ( 0.000 0.878 0.000) 0.878 3.924 ( 0.000 -1.075 0.000) 1.075 3.953 ( 0.000 0.275 0.000) 0.275 3.972 ( 0.000 -1.634 0.000) 1.634 4.086 ( 0.000 0.834 0.000) 0.834 4.106 ( 0.000 -1.196 0.000) 1.196 4.108 ( 0.000 1.629 0.000) 1.629 4.147 ( 0.000 -1.940 0.000) 1.940 4.362 ( 0.000 0.953 0.000) 0.953 4.385 ( 0.000 -1.412 0.000) 1.412 4.395 ( 0.000 0.791 0.000) 0.791 4.414 ( 0.000 -1.114 0.000) 1.114 4.737 ( 0.000 1.189 0.000) 1.189 4.764 ( 0.000 -1.393 0.000) 1.393 4.787 ( 0.000 0.980 0.000) 0.980 4.811 ( 0.000 -1.382 0.000) 1.382 7.071 ( 0.000 0.438 0.000) 0.438 7.075 ( 0.000 -0.029 0.000) 0.029 7.081 ( 0.000 -0.009 0.000) 0.009 7.086 ( 0.000 -0.555 0.000) 0.555 7.327 ( 0.000 0.284 0.000) 0.284 7.333 ( 0.000 -0.269 0.000) 0.269 7.335 ( 0.000 -0.200 0.000) 0.200 7.337 ( 0.000 -0.343 0.000) 0.343 7.604 ( 0.000 -0.210 0.000) 0.210 7.609 ( 0.000 -0.690 0.000) 0.690 7.614 ( 0.000 -0.081 0.000) 0.081 7.621 ( 0.000 -0.802 0.000) 0.802 7.861 ( 0.000 1.561 0.000) 1.561 7.867 ( 0.000 0.775 0.000) 0.775 7.869 ( 0.000 1.206 0.000) 1.206 7.876 ( 0.000 0.449 0.000) 0.449 7.974 ( 0.000 4.101 0.000) 4.101 7.984 ( 0.000 3.811 0.000) 3.811 8.044 ( 0.000 -2.760 0.000) 2.760 8.055 ( 0.000 -2.767 0.000) 2.767 8.184 ( 0.000 0.438 0.000) 0.438 8.187 ( 0.000 0.219 0.000) 0.219 8.192 ( 0.000 1.199 0.000) 1.199 8.209 ( 0.000 -0.095 0.000) 0.095 8.391 ( 0.000 0.391 0.000) 0.391 8.403 ( 0.000 -1.238 0.000) 1.238 8.422 ( 0.000 -0.331 0.000) 0.331 8.435 ( 0.000 -1.462 0.000) 1.462 8.508 ( 0.000 4.401 0.000) 4.401 8.593 ( 0.000 -3.373 0.000) 3.373 8.630 ( 0.000 3.132 0.000) 3.132 8.668 ( 0.000 -0.266 0.000) 0.266 8.747 ( 0.000 -1.435 0.000) 1.435 8.753 ( 0.000 -1.059 0.000) 1.059 8.763 ( 0.000 -0.266 0.000) 0.266 8.791 ( 0.000 -3.125 0.000) 3.125 8.976 ( 0.000 1.396 0.000) 1.396 8.982 ( 0.000 1.366 0.000) 1.366 9.002 ( 0.000 2.292 0.000) 2.292 9.015 ( 0.000 0.984 0.000) 0.984 9.132 ( 0.000 3.027 0.000) 3.027 9.191 ( 0.000 3.267 0.000) 3.267 9.195 ( 0.000 -3.630 0.000) 3.630 9.255 ( 0.000 -3.512 0.000) 3.512 9.313 ( 0.000 3.236 0.000) 3.236 9.338 ( 0.000 3.963 0.000) 3.963 9.353 ( 0.000 -0.510 0.000) 0.510 9.387 ( 0.000 -1.325 0.000) 1.325 ======================= Grid point 10 (8/20) ======================= q-point: ( 0.33 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 5.362 8.616 1.121) 10.209 0.974 ( 1.640 5.075 1.537) 5.551 1.026 ( 1.750 5.986 -1.277) 6.366 1.049 ( -1.775 4.716 -0.517) 5.066 1.126 ( 1.354 0.996 -2.898) 3.350 1.212 ( 2.610 5.481 -0.221) 6.075 1.220 ( 4.452 -4.529 -2.650) 6.881 1.296 ( 5.418 2.760 0.883) 6.144 1.303 ( -2.688 2.280 0.810) 3.617 1.331 ( 0.239 -4.272 0.422) 4.300 1.365 ( -2.221 3.710 0.018) 4.324 1.413 ( -0.673 0.578 1.315) 1.587 1.431 ( -0.028 -1.069 -0.370) 1.132 1.439 ( -3.123 -0.352 1.631) 3.541 1.459 ( 3.141 -5.033 0.343) 5.943 1.504 ( -0.627 -1.812 -0.410) 1.961 1.540 ( -2.756 2.086 2.829) 4.467 1.570 ( -3.926 -1.756 0.510) 4.331 1.628 ( -2.826 1.309 -2.015) 3.710 1.634 ( -2.478 0.173 -0.671) 2.573 1.754 ( 2.112 1.394 0.221) 2.540 1.781 ( 4.913 -0.164 1.545) 5.153 1.816 ( 3.128 0.956 -1.571) 3.629 1.827 ( 1.630 1.791 0.614) 2.498 1.860 ( 4.078 -0.557 -1.404) 4.349 1.876 ( 1.573 -1.387 0.506) 2.157 1.913 ( 1.405 -1.667 -0.090) 2.182 1.924 ( 1.783 -0.436 -0.077) 1.837 1.955 ( 1.743 1.434 -1.194) 2.554 1.983 ( 1.613 0.870 -0.007) 1.833 2.006 ( -0.061 -0.564 0.229) 0.612 2.009 ( 1.591 -1.794 -0.177) 2.405 2.042 ( 0.185 -0.245 -1.648) 1.676 2.064 ( 3.332 -0.785 0.886) 3.536 2.084 ( -2.603 -1.108 0.755) 2.928 2.097 ( -1.248 -0.980 0.372) 1.629 2.105 ( 0.628 1.164 -0.023) 1.322 2.138 ( -3.480 -0.214 0.551) 3.529 2.193 ( -2.242 1.445 2.334) 3.544 2.207 ( -2.627 1.018 -0.366) 2.840 2.228 ( -3.733 -1.672 -0.471) 4.117 2.241 ( -4.045 0.743 0.620) 4.159 2.247 ( -0.512 -0.286 -0.403) 0.712 2.265 ( -1.268 0.239 -0.962) 1.609 2.301 ( 0.268 1.983 -0.981) 2.229 2.306 ( -1.495 -0.462 0.446) 1.627 2.326 ( -2.802 -2.306 2.114) 4.200 2.349 ( -0.797 -2.391 -0.689) 2.613 2.369 ( 0.135 0.541 -1.173) 1.299 2.409 ( 0.621 -2.437 0.213) 2.524 2.436 ( 0.911 0.300 -0.659) 1.163 2.453 ( -0.510 -1.466 -1.176) 1.947 2.468 ( 0.621 0.811 1.057) 1.470 2.514 ( -0.587 -1.130 -0.348) 1.321 2.554 ( -0.513 1.597 -0.909) 1.908 2.573 ( -0.480 0.775 1.983) 2.182 2.580 ( -1.137 2.202 -0.530) 2.535 2.623 ( -0.438 0.399 1.456) 1.572 2.632 ( 3.146 -1.724 -0.862) 3.690 2.650 ( 1.876 0.205 -0.270) 1.907 2.681 ( 1.837 0.798 -0.292) 2.024 2.712 ( 0.870 -1.194 0.761) 1.662 2.727 ( -0.365 1.490 1.379) 2.063 2.735 ( 0.388 -2.583 0.288) 2.628 2.752 ( -2.629 -0.642 -1.435) 3.063 2.771 ( -0.726 -0.153 0.496) 0.893 2.789 ( -0.608 -0.377 -0.575) 0.918 2.820 ( 0.395 -3.378 0.236) 3.409 2.849 ( -1.385 0.245 -1.097) 1.784 2.865 ( -4.365 -0.208 0.205) 4.375 2.882 ( -0.610 1.779 -0.481) 1.941 2.927 ( 0.025 1.398 -0.702) 1.564 2.951 ( -0.851 -3.980 1.585) 4.368 2.961 ( -0.237 -0.022 0.472) 0.529 2.990 ( -0.279 -0.310 0.043) 0.419 3.029 ( 0.659 2.452 0.613) 2.612 3.032 ( 0.951 -1.938 -1.609) 2.692 3.063 ( 1.388 1.334 1.262) 2.302 3.102 ( 2.552 -0.976 -0.234) 2.742 3.166 ( -0.002 -6.683 -1.580) 6.867 3.185 ( -3.416 4.270 -3.789) 6.653 3.199 ( -0.924 2.598 -0.536) 2.809 3.218 ( -3.068 2.757 1.870) 4.529 3.242 ( 0.151 -0.875 -2.775) 2.914 3.294 ( -2.182 -3.295 0.273) 3.961 3.307 ( -1.211 -4.101 -1.316) 4.474 3.361 ( -0.863 0.513 2.204) 2.422 3.364 ( -2.363 -0.278 2.949) 3.789 3.464 ( 2.668 1.639 -0.890) 3.255 3.511 ( 1.102 -2.670 -0.199) 2.895 3.531 ( 2.879 1.678 2.202) 3.994 3.560 ( 3.793 -1.311 0.900) 4.113 3.613 ( -2.048 1.909 -0.457) 2.836 3.622 ( -0.040 0.238 1.232) 1.255 3.640 ( -0.544 0.566 1.209) 1.442 3.695 ( -1.047 -3.042 0.638) 3.280 3.705 ( 0.191 1.267 -0.520) 1.383 3.739 ( -1.788 -0.908 -1.417) 2.455 3.772 ( 2.401 0.021 -0.324) 2.423 3.784 ( 1.103 -0.962 0.122) 1.469 3.802 ( 1.731 0.008 1.528) 2.309 3.809 ( 0.775 -0.363 2.246) 2.404 3.848 ( -1.824 0.947 -0.600) 2.141 3.857 ( -1.656 -0.002 0.602) 1.762 3.959 ( 1.858 0.935 -3.651) 4.202 3.982 ( 0.419 -1.433 -3.797) 4.080 4.001 ( 3.004 0.878 -1.425) 3.439 4.017 ( 1.340 -0.790 -0.139) 1.562 4.082 ( -0.207 1.681 1.706) 2.404 4.108 ( 1.338 -0.769 0.214) 1.558 4.143 ( 1.778 0.591 1.151) 2.199 4.160 ( 1.256 -0.920 0.949) 1.823 4.351 ( -0.660 0.518 0.035) 0.840 4.364 ( -0.894 -0.521 0.314) 1.081 4.378 ( -1.236 -0.033 -0.285) 1.269 4.390 ( -1.686 -0.917 0.030) 1.919 4.734 ( -0.136 0.953 0.029) 0.964 4.757 ( -0.353 -1.256 -0.119) 1.310 4.788 ( 0.026 0.709 0.142) 0.723 4.808 ( -0.182 -1.225 -0.075) 1.241 7.065 ( -0.223 0.133 -0.023) 0.261 7.070 ( -0.294 -0.340 0.045) 0.452 7.084 ( 0.259 0.302 -0.043) 0.400 7.091 ( 0.085 -0.297 0.021) 0.310 7.322 ( -0.152 0.139 0.007) 0.206 7.326 ( -0.413 -0.182 0.141) 0.473 7.328 ( -0.349 -0.088 0.043) 0.362 7.330 ( -0.464 -0.300 -0.179) 0.581 7.612 ( 0.416 0.015 0.178) 0.453 7.623 ( 0.671 -0.471 0.373) 0.901 7.625 ( 0.716 -0.849 -0.382) 1.174 7.633 ( 0.684 -1.084 -0.179) 1.295 7.834 ( -1.349 1.744 0.037) 2.206 7.837 ( -0.910 2.148 -0.130) 2.336 7.857 ( -1.035 -0.508 0.241) 1.178 7.868 ( -0.442 -0.834 -0.166) 0.959 7.998 ( 1.178 4.280 -0.102) 4.441 8.013 ( 1.719 3.811 0.080) 4.182 8.059 ( 0.397 -1.414 -0.100) 1.472 8.074 ( 0.758 -1.918 0.021) 2.063 8.177 ( 0.020 1.448 -0.022) 1.449 8.182 ( -0.051 1.524 0.031) 1.525 8.218 ( 1.124 -2.241 0.182) 2.514 8.230 ( 0.960 -2.696 -0.110) 2.865 8.377 ( -0.376 2.135 -0.082) 2.169 8.414 ( 0.082 2.330 0.076) 2.333 8.424 ( 0.694 -2.238 -0.013) 2.343 8.460 ( 0.918 -1.077 0.076) 1.417 8.487 ( -0.838 3.682 0.357) 3.793 8.555 ( -2.004 2.708 -0.583) 3.419 8.596 ( -1.631 -4.399 0.565) 4.725 8.643 ( -1.704 -4.028 -0.318) 4.385 8.766 ( 1.880 1.583 -0.334) 2.481 8.785 ( 1.852 0.385 0.208) 1.903 8.800 ( 1.714 -0.778 0.019) 1.882 8.814 ( 0.546 -1.724 0.173) 1.817 8.960 ( -1.184 1.706 -0.094) 2.079 8.969 ( -0.410 0.642 -0.345) 0.836 8.989 ( -0.737 1.926 0.139) 2.067 9.002 ( -0.946 0.606 0.246) 1.150 9.168 ( 2.507 3.798 -0.195) 4.555 9.215 ( 2.218 3.492 0.257) 4.145 9.229 ( 2.140 -1.755 -0.245) 2.779 9.279 ( 0.584 -0.491 -0.008) 0.763 9.288 ( -0.894 0.815 0.167) 1.221 9.302 ( -1.936 2.278 -0.006) 2.989 9.323 ( -2.452 -0.841 0.031) 2.593 9.353 ( -2.473 -2.004 -0.054) 3.183 ======================= Grid point 21 (9/20) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( -1.239 0.000 14.947) 14.998 0.395 ( 0.194 0.000 18.830) 18.831 0.572 ( 1.159 0.000 -5.896) 6.009 0.611 ( -1.096 0.000 23.726) 23.752 0.725 ( -0.021 0.000 -13.093) 13.093 1.046 ( -0.645 0.000 -4.792) 4.836 1.097 ( 0.472 0.000 -7.072) 7.088 1.176 ( -1.763 0.000 -5.731) 5.996 1.318 ( -1.038 0.000 2.289) 2.513 1.327 ( 4.480 0.000 -0.344) 4.493 1.347 ( -7.798 0.000 0.128) 7.799 1.361 ( 5.787 0.000 -2.434) 6.278 1.439 ( 3.283 0.000 0.645) 3.346 1.471 ( -0.715 0.000 1.446) 1.612 1.492 ( -2.532 0.000 -1.535) 2.961 1.501 ( 1.824 0.000 1.531) 2.381 1.577 ( -1.639 0.000 1.225) 2.046 1.587 ( -1.425 0.000 0.892) 1.681 1.619 ( 3.349 0.000 -1.837) 3.820 1.628 ( -0.542 0.000 -0.488) 0.729 1.700 ( -2.854 0.000 -0.874) 2.984 1.710 ( 0.744 0.000 -0.315) 0.807 1.764 ( -0.740 0.000 2.898) 2.991 1.765 ( 1.259 0.000 2.074) 2.426 1.815 ( -2.039 0.000 1.559) 2.567 1.880 ( -1.688 0.000 -2.469) 2.991 1.896 ( 2.163 0.000 -0.651) 2.259 1.910 ( 1.073 0.000 -3.856) 4.003 1.917 ( 1.070 0.000 2.078) 2.337 1.975 ( -1.931 0.000 -3.392) 3.903 2.015 ( 0.286 0.000 1.886) 1.907 2.050 ( -5.355 0.000 -0.558) 5.384 2.068 ( 4.492 0.000 -1.577) 4.761 2.088 ( -0.073 0.000 -3.480) 3.481 2.116 ( 0.847 0.000 4.058) 4.145 2.144 ( 2.141 0.000 -1.050) 2.385 2.148 ( 2.172 0.000 -0.106) 2.174 2.173 ( -0.856 0.000 0.332) 0.919 2.208 ( 0.131 0.000 2.613) 2.617 2.211 ( -2.011 0.000 -1.073) 2.280 2.238 ( -0.282 0.000 -0.759) 0.809 2.252 ( 1.957 0.000 2.107) 2.876 2.261 ( 1.346 0.000 -0.278) 1.374 2.294 ( -0.502 0.000 -0.587) 0.772 2.331 ( 0.131 0.000 -0.950) 0.959 2.352 ( -1.755 0.000 -2.674) 3.199 2.384 ( -2.173 0.000 2.446) 3.271 2.410 ( -0.198 0.000 2.294) 2.303 2.421 ( 0.310 0.000 -1.553) 1.583 2.465 ( 1.935 0.000 -1.035) 2.194 2.488 ( -1.152 0.000 1.578) 1.953 2.518 ( -0.119 0.000 -0.451) 0.467 2.545 ( -1.031 0.000 0.519) 1.154 2.553 ( 1.876 0.000 1.109) 2.179 2.555 ( -2.517 0.000 -0.847) 2.656 2.595 ( -0.639 0.000 3.026) 3.092 2.599 ( 0.787 0.000 0.990) 1.265 2.601 ( -0.347 0.000 -0.371) 0.508 2.674 ( 2.986 0.000 -0.083) 2.987 2.686 ( 1.365 0.000 -2.136) 2.535 2.719 ( 0.729 0.000 2.841) 2.933 2.759 ( 0.694 0.000 6.321) 6.359 2.783 ( -0.121 0.000 -1.950) 1.954 2.812 ( -3.382 0.000 -0.152) 3.386 2.815 ( -0.968 0.000 -0.665) 1.174 2.863 ( -0.955 0.000 -0.945) 1.344 2.889 ( 0.799 0.000 -1.223) 1.461 2.903 ( 1.808 0.000 -1.563) 2.390 2.944 ( -1.719 0.000 0.142) 1.725 2.951 ( 1.118 0.000 -2.341) 2.594 2.954 ( 2.338 0.000 -0.258) 2.352 3.028 ( -0.774 0.000 1.908) 2.059 3.032 ( -2.641 0.000 -0.752) 2.746 3.036 ( -1.728 0.000 -2.492) 3.032 3.048 ( -0.119 0.000 1.287) 1.293 3.062 ( 0.943 0.000 0.235) 0.972 3.101 ( -1.737 0.000 -0.444) 1.793 3.121 ( 2.977 0.000 -2.040) 3.608 3.129 ( -4.443 0.000 3.111) 5.424 3.143 ( 2.084 0.000 -0.445) 2.131 3.191 ( 1.822 0.000 0.757) 1.973 3.206 ( -4.491 0.000 0.122) 4.493 3.225 ( 2.043 0.000 0.508) 2.105 3.252 ( 0.939 0.000 -0.324) 0.993 3.315 ( -0.295 0.000 -0.170) 0.340 3.316 ( 1.303 0.000 0.649) 1.456 3.380 ( 3.813 0.000 -1.334) 4.040 3.403 ( -2.689 0.000 -0.922) 2.842 3.442 ( 1.185 0.000 -0.017) 1.185 3.467 ( 2.959 0.000 -0.742) 3.050 3.529 ( -0.856 0.000 -2.028) 2.201 3.529 ( -1.624 0.000 1.009) 1.912 3.623 ( -6.939 0.000 3.284) 7.677 3.640 ( 2.738 0.000 0.022) 2.738 3.653 ( 0.225 0.000 1.592) 1.608 3.685 ( 2.433 0.000 1.105) 2.672 3.704 ( 1.533 0.000 -1.431) 2.098 3.736 ( 0.528 0.000 0.776) 0.939 3.762 ( 1.212 0.000 -1.175) 1.688 3.773 ( 1.115 0.000 -4.339) 4.480 3.816 ( -1.150 0.000 0.997) 1.522 3.839 ( 0.551 0.000 0.474) 0.726 3.858 ( 0.495 0.000 -0.972) 1.091 3.858 ( -2.485 0.000 0.261) 2.499 3.900 ( -0.602 0.000 0.754) 0.965 3.956 ( 2.714 0.000 -3.032) 4.069 4.080 ( -2.916 0.000 4.094) 5.027 4.080 ( -4.755 0.000 5.120) 6.987 4.148 ( 1.038 0.000 -2.230) 2.460 4.165 ( 2.840 0.000 -3.001) 4.132 4.249 ( -2.397 0.000 0.961) 2.582 4.255 ( 1.807 0.000 0.395) 1.849 4.345 ( 0.715 0.000 0.392) 0.815 4.364 ( -0.641 0.000 -1.292) 1.442 4.476 ( 0.645 0.000 0.402) 0.759 4.485 ( -0.367 0.000 -0.415) 0.554 4.725 ( -0.176 0.000 0.940) 0.957 4.751 ( 0.272 0.000 -1.495) 1.520 4.834 ( 0.835 0.000 1.345) 1.583 4.857 ( -0.368 0.000 -0.811) 0.891 7.059 ( -0.274 0.000 0.380) 0.468 7.069 ( 0.651 0.000 -0.613) 0.894 7.094 ( 0.132 0.000 0.517) 0.533 7.102 ( 0.094 0.000 -0.240) 0.257 7.345 ( -1.139 0.000 0.050) 1.140 7.347 ( 0.720 0.000 -0.107) 0.728 7.368 ( 1.392 0.000 0.980) 1.703 7.390 ( -0.956 0.000 -0.983) 1.371 7.645 ( -0.122 0.000 0.209) 0.242 7.649 ( 0.218 0.000 -0.221) 0.310 7.649 ( -0.583 0.000 0.241) 0.631 7.654 ( 0.323 0.000 -0.143) 0.353 7.740 ( 3.108 0.000 0.342) 3.127 7.748 ( -1.318 0.000 -0.377) 1.371 7.757 ( 0.132 0.000 0.237) 0.272 7.763 ( -0.075 0.000 -0.298) 0.307 7.778 ( -0.134 0.000 0.235) 0.271 7.783 ( 0.167 0.000 -0.203) 0.263 8.010 ( -0.234 0.000 0.178) 0.294 8.014 ( 0.205 0.000 -0.178) 0.271 8.181 ( -0.470 0.000 0.128) 0.488 8.184 ( -0.999 0.000 -0.071) 1.001 8.185 ( -0.403 0.000 -0.005) 0.403 8.186 ( 0.787 0.000 -0.141) 0.800 8.232 ( 0.625 0.000 0.230) 0.666 8.236 ( -0.536 0.000 -0.148) 0.556 8.467 ( -0.595 0.000 0.301) 0.666 8.474 ( 0.376 0.000 -0.319) 0.493 8.551 ( 0.536 0.000 0.746) 0.918 8.569 ( -0.436 0.000 -0.829) 0.937 8.623 ( 0.075 0.000 0.129) 0.150 8.625 ( -0.075 0.000 -0.077) 0.108 8.671 ( 0.292 0.000 0.423) 0.514 8.682 ( -0.589 0.000 -0.611) 0.848 8.774 ( 1.002 0.000 2.075) 2.304 8.809 ( -1.058 0.000 -1.191) 1.593 8.829 ( -0.324 0.000 1.058) 1.106 8.852 ( 0.442 0.000 -0.959) 1.056 8.941 ( 0.317 0.000 0.570) 0.652 8.941 ( 1.278 0.000 0.751) 1.482 8.952 ( -0.313 0.000 -0.484) 0.576 8.958 ( -0.543 0.000 -0.734) 0.913 9.058 ( -0.500 0.000 2.277) 2.331 9.117 ( -0.072 0.000 -2.987) 2.988 9.406 ( 0.516 0.000 0.993) 1.119 9.430 ( -0.624 0.000 -1.183) 1.337 9.494 ( -1.946 0.000 0.141) 1.951 9.497 ( 1.036 0.000 -0.073) 1.038 ======================= Grid point 22 (10/20) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 15.364 0.000 7.922) 17.286 0.562 ( 13.852 0.000 10.673) 17.487 0.748 ( 11.943 0.000 -6.456) 13.576 0.836 ( 5.067 0.000 -8.928) 10.266 0.899 ( -10.381 0.000 2.596) 10.701 0.950 ( -3.104 0.000 4.359) 5.351 0.990 ( 0.528 0.000 6.008) 6.031 1.023 ( -1.892 0.000 -2.624) 3.235 1.049 ( -9.067 0.000 -5.832) 10.780 1.162 ( 5.219 0.000 -4.437) 6.850 1.420 ( -13.259 0.000 -1.055) 13.301 1.428 ( -8.868 0.000 2.865) 9.319 1.437 ( -1.569 0.000 2.779) 3.192 1.495 ( 3.484 0.000 -2.006) 4.020 1.533 ( 0.828 0.000 3.906) 3.993 1.555 ( 6.844 0.000 -1.169) 6.943 1.604 ( 3.994 0.000 0.871) 4.088 1.634 ( -0.611 0.000 -1.747) 1.850 1.655 ( 4.544 0.000 1.131) 4.683 1.714 ( 8.929 0.000 -1.364) 9.033 1.727 ( 7.723 0.000 -0.820) 7.767 1.730 ( 7.210 0.000 0.493) 7.226 1.813 ( -4.005 0.000 1.224) 4.188 1.816 ( -1.629 0.000 1.592) 2.278 1.854 ( -1.844 0.000 0.162) 1.851 1.890 ( 6.477 0.000 3.105) 7.182 1.909 ( -3.389 0.000 -0.868) 3.499 1.919 ( -1.122 0.000 -0.360) 1.178 1.922 ( -1.968 0.000 -0.208) 1.979 1.947 ( 4.226 0.000 -0.880) 4.317 1.949 ( 1.404 0.000 -1.385) 1.972 2.031 ( -3.523 0.000 -2.281) 4.197 2.051 ( -4.906 0.000 -2.078) 5.328 2.081 ( -0.845 0.000 -1.145) 1.423 2.083 ( -3.228 0.000 0.216) 3.235 2.142 ( -2.875 0.000 3.720) 4.702 2.147 ( 0.219 0.000 0.115) 0.247 2.179 ( 3.163 0.000 0.389) 3.187 2.202 ( -1.181 0.000 -1.384) 1.820 2.243 ( 2.770 0.000 0.041) 2.770 2.251 ( 2.654 0.000 -2.158) 3.421 2.260 ( -0.437 0.000 1.940) 1.989 2.276 ( -0.301 0.000 2.074) 2.096 2.293 ( -3.110 0.000 3.676) 4.815 2.327 ( 2.835 0.000 -1.657) 3.284 2.331 ( 0.148 0.000 -4.459) 4.461 2.377 ( 2.107 0.000 -1.759) 2.745 2.377 ( -2.896 0.000 1.045) 3.079 2.410 ( -0.488 0.000 -1.537) 1.612 2.428 ( -1.308 0.000 1.522) 2.007 2.428 ( -2.903 0.000 1.965) 3.505 2.452 ( -5.081 0.000 -0.841) 5.150 2.495 ( -3.741 0.000 0.702) 3.807 2.518 ( -0.281 0.000 0.443) 0.524 2.538 ( -2.664 0.000 0.335) 2.685 2.575 ( -1.067 0.000 -3.030) 3.213 2.587 ( -1.039 0.000 -0.131) 1.047 2.603 ( -0.656 0.000 -0.847) 1.072 2.656 ( 1.847 0.000 0.614) 1.946 2.676 ( -5.357 0.000 0.659) 5.397 2.679 ( -2.103 0.000 -0.063) 2.104 2.711 ( 0.186 0.000 -3.889) 3.894 2.757 ( -2.878 0.000 1.055) 3.065 2.780 ( 2.174 0.000 1.133) 2.452 2.794 ( -5.128 0.000 0.217) 5.132 2.833 ( 1.866 0.000 3.282) 3.776 2.850 ( -0.126 0.000 -0.585) 0.599 2.898 ( -0.912 0.000 0.836) 1.237 2.913 ( -0.897 0.000 -1.525) 1.769 2.923 ( -3.612 0.000 0.504) 3.647 2.938 ( 1.181 0.000 -3.072) 3.291 2.999 ( -2.143 0.000 1.086) 2.402 3.002 ( -3.715 0.000 0.597) 3.763 3.026 ( -0.916 0.000 -0.217) 0.941 3.043 ( 4.233 0.000 1.939) 4.656 3.046 ( 0.861 0.000 0.388) 0.944 3.091 ( -0.159 0.000 1.654) 1.661 3.122 ( -2.046 0.000 0.294) 2.067 3.134 ( 5.126 0.000 -3.098) 5.989 3.168 ( -0.896 0.000 0.662) 1.114 3.202 ( 1.828 0.000 0.183) 1.838 3.222 ( 0.770 0.000 -1.550) 1.731 3.284 ( -0.042 0.000 2.218) 2.219 3.308 ( 2.436 0.000 1.383) 2.801 3.344 ( -2.072 0.000 0.594) 2.155 3.361 ( -4.919 0.000 -2.574) 5.552 3.408 ( 3.846 0.000 -1.359) 4.079 3.414 ( 8.522 0.000 -0.660) 8.548 3.483 ( -0.109 0.000 2.090) 2.093 3.494 ( -1.309 0.000 -2.494) 2.817 3.536 ( 0.911 0.000 4.918) 5.002 3.555 ( 1.879 0.000 3.697) 4.147 3.573 ( 2.259 0.000 -0.020) 2.259 3.633 ( -1.534 0.000 -0.593) 1.645 3.658 ( 1.423 0.000 -3.971) 4.218 3.684 ( -2.394 0.000 -1.281) 2.715 3.690 ( -2.333 0.000 1.987) 3.065 3.744 ( 0.671 0.000 -2.551) 2.638 3.777 ( -1.576 0.000 1.994) 2.541 3.799 ( 2.321 0.000 -1.057) 2.550 3.808 ( -1.752 0.000 2.007) 2.664 3.822 ( 0.834 0.000 -1.594) 1.799 3.890 ( 3.269 0.000 -1.496) 3.596 3.906 ( -1.306 0.000 2.301) 2.646 3.912 ( 0.912 0.000 -0.433) 1.009 3.947 ( -2.792 0.000 2.576) 3.799 3.970 ( 2.074 0.000 0.097) 2.076 4.043 ( -1.028 0.000 0.997) 1.432 4.073 ( 1.039 0.000 2.667) 2.863 4.171 ( -5.766 0.000 -1.268) 5.904 4.178 ( -0.501 0.000 -0.563) 0.754 4.180 ( -1.154 0.000 0.056) 1.156 4.356 ( 1.099 0.000 -1.491) 1.852 4.358 ( 1.186 0.000 0.993) 1.547 4.447 ( -2.086 0.000 -0.590) 2.168 4.458 ( -1.908 0.000 0.462) 1.963 4.730 ( 0.302 0.000 1.039) 1.082 4.756 ( 0.249 0.000 -1.468) 1.489 4.850 ( -0.253 0.000 1.000) 1.032 4.857 ( 0.260 0.000 -0.635) 0.686 7.067 ( 0.846 0.000 0.135) 0.857 7.084 ( 0.257 0.000 -0.086) 0.271 7.091 ( -0.333 0.000 -0.348) 0.481 7.097 ( -0.660 0.000 0.172) 0.682 7.323 ( -0.452 0.000 0.094) 0.462 7.337 ( -1.084 0.000 -0.052) 1.085 7.379 ( -0.339 0.000 1.044) 1.098 7.385 ( 0.556 0.000 -1.103) 1.236 7.653 ( 0.703 0.000 0.427) 0.822 7.665 ( 0.713 0.000 -0.284) 0.767 7.690 ( 2.747 0.000 -0.101) 2.748 7.697 ( 2.517 0.000 0.100) 2.519 7.740 ( -0.970 0.000 -0.370) 1.038 7.741 ( -1.337 0.000 0.394) 1.394 7.759 ( -1.401 0.000 0.331) 1.440 7.768 ( -1.235 0.000 -0.436) 1.310 7.827 ( 3.502 0.000 1.717) 3.900 7.892 ( 1.353 0.000 -2.881) 3.182 7.995 ( -0.600 0.000 0.237) 0.645 8.005 ( -0.633 0.000 -0.260) 0.684 8.193 ( 1.142 0.000 1.009) 1.524 8.197 ( 0.784 0.000 -0.092) 0.789 8.205 ( 0.315 0.000 -0.091) 0.328 8.227 ( -0.024 0.000 -0.815) 0.815 8.307 ( 5.619 0.000 1.187) 5.743 8.372 ( 7.641 0.000 -4.057) 8.652 8.454 ( -2.785 0.000 1.080) 2.987 8.455 ( -0.968 0.000 -1.891) 2.125 8.528 ( -2.257 0.000 0.575) 2.329 8.537 ( -2.395 0.000 -0.617) 2.474 8.613 ( -0.245 0.000 -0.111) 0.269 8.613 ( -0.456 0.000 0.141) 0.477 8.683 ( 0.149 0.000 1.307) 1.316 8.706 ( 1.954 0.000 -0.629) 2.053 8.803 ( 2.331 0.000 -1.736) 2.907 8.808 ( 4.557 0.000 1.007) 4.667 8.882 ( -1.137 0.000 0.022) 1.137 8.904 ( 0.152 0.000 -0.583) 0.602 8.909 ( -1.658 0.000 -0.172) 1.666 8.928 ( -0.982 0.000 -0.571) 1.136 8.937 ( 0.210 0.000 0.808) 0.835 8.954 ( -0.275 0.000 -1.228) 1.258 9.066 ( 0.857 0.000 2.072) 2.243 9.118 ( 0.439 0.000 -2.118) 2.163 9.396 ( -1.366 0.000 1.049) 1.722 9.407 ( -0.889 0.000 -0.985) 1.327 9.465 ( 0.508 0.000 0.645) 0.821 9.498 ( -0.702 0.000 -0.285) 0.757 ======================= Grid point 23 (11/20) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( -15.489 0.000 8.497) 17.667 0.587 ( -15.665 0.000 8.880) 18.007 0.723 ( -10.962 0.000 -6.587) 12.789 0.827 ( -1.585 0.000 -6.658) 6.844 0.899 ( 8.293 0.000 -1.411) 8.412 0.916 ( 3.462 0.000 7.670) 8.415 0.983 ( -0.923 0.000 3.091) 3.226 1.046 ( 9.049 0.000 -4.129) 9.946 1.059 ( 4.222 0.000 -3.242) 5.324 1.195 ( -7.037 0.000 -5.881) 9.171 1.386 ( 10.018 0.000 2.528) 10.332 1.420 ( -0.587 0.000 3.418) 3.469 1.466 ( 13.201 0.000 0.756) 13.222 1.487 ( -0.646 0.000 -2.345) 2.433 1.536 ( -4.412 0.000 -0.133) 4.414 1.567 ( 2.268 0.000 4.295) 4.857 1.595 ( -10.204 0.000 0.410) 10.212 1.602 ( -4.151 0.000 -0.992) 4.268 1.684 ( -6.457 0.000 -1.518) 6.633 1.688 ( -3.685 0.000 1.869) 4.132 1.724 ( -4.075 0.000 -2.789) 4.938 1.761 ( -10.593 0.000 -0.577) 10.609 1.792 ( 3.354 0.000 2.618) 4.255 1.839 ( 4.577 0.000 -0.292) 4.587 1.871 ( -4.082 0.000 -0.391) 4.100 1.882 ( 0.799 0.000 3.229) 3.326 1.899 ( -0.427 0.000 0.956) 1.047 1.925 ( 4.344 0.000 -2.093) 4.822 1.933 ( -3.609 0.000 0.313) 3.622 1.962 ( 1.537 0.000 -2.923) 3.303 1.971 ( -2.569 0.000 -2.654) 3.693 2.013 ( 5.639 0.000 -0.585) 5.670 2.017 ( 2.043 0.000 0.928) 2.243 2.076 ( -5.223 0.000 -0.700) 5.270 2.087 ( 5.795 0.000 -1.474) 5.979 2.135 ( 3.490 0.000 3.301) 4.804 2.163 ( -0.549 0.000 -0.826) 0.992 2.179 ( 0.237 0.000 -0.945) 0.974 2.205 ( -2.187 0.000 2.748) 3.513 2.212 ( -0.727 0.000 0.251) 0.769 2.222 ( 1.016 0.000 0.584) 1.172 2.250 ( -4.884 0.000 2.516) 5.495 2.265 ( -0.367 0.000 2.935) 2.957 2.290 ( -1.244 0.000 -0.453) 1.324 2.324 ( 0.451 0.000 -0.963) 1.064 2.354 ( 2.912 0.000 -2.028) 3.549 2.368 ( 4.419 0.000 -1.898) 4.809 2.409 ( -0.189 0.000 -0.596) 0.625 2.413 ( 1.134 0.000 0.815) 1.397 2.428 ( 0.582 0.000 -1.572) 1.676 2.440 ( 4.066 0.000 0.670) 4.120 2.469 ( 0.377 0.000 -1.342) 1.394 2.489 ( -0.377 0.000 -0.307) 0.486 2.498 ( 4.287 0.000 2.515) 4.970 2.549 ( 1.232 0.000 -1.779) 2.164 2.554 ( 3.643 0.000 -3.572) 5.102 2.593 ( 2.463 0.000 0.218) 2.473 2.596 ( -1.858 0.000 3.664) 4.108 2.658 ( -3.678 0.000 1.413) 3.940 2.668 ( 0.626 0.000 0.145) 0.643 2.696 ( 7.473 0.000 -1.619) 7.647 2.713 ( 2.417 0.000 -4.686) 5.273 2.766 ( 0.626 0.000 0.767) 0.990 2.781 ( 5.030 0.000 -0.411) 5.046 2.802 ( -2.323 0.000 -0.850) 2.473 2.809 ( -0.500 0.000 2.474) 2.524 2.848 ( -0.264 0.000 4.237) 4.246 2.886 ( 1.299 0.000 1.371) 1.889 2.922 ( 0.583 0.000 -1.682) 1.780 2.924 ( 0.009 0.000 -3.584) 3.584 2.974 ( 3.499 0.000 0.016) 3.499 2.993 ( -0.261 0.000 0.615) 0.669 2.993 ( 2.600 0.000 -0.045) 2.600 3.020 ( 2.899 0.000 -0.163) 2.904 3.058 ( -2.264 0.000 -0.068) 2.265 3.078 ( 0.737 0.000 0.155) 0.753 3.105 ( -2.004 0.000 0.158) 2.010 3.117 ( 2.134 0.000 0.969) 2.343 3.128 ( -1.209 0.000 -2.224) 2.531 3.190 ( -0.845 0.000 -1.124) 1.406 3.212 ( 1.194 0.000 -2.202) 2.505 3.228 ( -4.177 0.000 -1.347) 4.389 3.277 ( -2.114 0.000 2.947) 3.627 3.281 ( -1.302 0.000 3.262) 3.512 3.330 ( 5.675 0.000 1.177) 5.796 3.336 ( 0.867 0.000 0.629) 1.072 3.385 ( -6.680 0.000 -0.193) 6.682 3.432 ( -6.619 0.000 -1.915) 6.890 3.458 ( -1.583 0.000 0.619) 1.700 3.516 ( 1.489 0.000 -0.663) 1.629 3.525 ( 1.645 0.000 4.013) 4.338 3.573 ( -6.608 0.000 1.536) 6.784 3.578 ( 0.329 0.000 5.978) 5.987 3.603 ( -2.655 0.000 -3.756) 4.600 3.653 ( 4.721 0.000 -1.968) 5.115 3.668 ( 3.338 0.000 -0.941) 3.468 3.694 ( 0.325 0.000 -0.060) 0.330 3.732 ( -1.099 0.000 1.061) 1.528 3.747 ( -0.090 0.000 2.448) 2.450 3.811 ( -2.857 0.000 1.188) 3.094 3.821 ( 2.602 0.000 -2.400) 3.540 3.852 ( -2.288 0.000 -1.278) 2.621 3.857 ( -1.841 0.000 1.641) 2.466 3.869 ( -0.318 0.000 -0.599) 0.678 3.913 ( 0.960 0.000 -1.182) 1.523 3.985 ( -1.822 0.000 0.409) 1.868 4.060 ( 2.938 0.000 3.392) 4.487 4.069 ( 3.958 0.000 -4.936) 6.327 4.109 ( 4.678 0.000 -0.849) 4.754 4.121 ( 2.629 0.000 0.994) 2.811 4.151 ( -1.285 0.000 1.342) 1.857 4.155 ( -1.361 0.000 1.978) 2.401 4.336 ( -1.483 0.000 0.377) 1.530 4.380 ( -0.836 0.000 -1.047) 1.340 4.439 ( 1.823 0.000 0.197) 1.833 4.462 ( 2.114 0.000 -0.023) 2.114 4.730 ( -0.207 0.000 0.985) 1.006 4.758 ( -0.201 0.000 -1.630) 1.643 4.841 ( -0.366 0.000 0.978) 1.045 4.864 ( 0.114 0.000 -0.372) 0.389 7.072 ( -0.478 0.000 -0.389) 0.616 7.075 ( -1.019 0.000 0.528) 1.148 7.090 ( 0.979 0.000 -0.111) 0.986 7.099 ( 0.204 0.000 -0.058) 0.212 7.328 ( 0.437 0.000 -0.351) 0.561 7.333 ( 1.269 0.000 0.351) 1.316 7.365 ( -0.747 0.000 0.665) 1.000 7.398 ( 0.353 0.000 -0.672) 0.760 7.656 ( -0.571 0.000 0.510) 0.766 7.662 ( -0.853 0.000 -0.378) 0.933 7.690 ( -2.681 0.000 -0.104) 2.683 7.696 ( -2.580 0.000 0.155) 2.584 7.734 ( 0.834 0.000 0.180) 0.853 7.747 ( 1.340 0.000 -0.180) 1.352 7.759 ( 1.787 0.000 0.327) 1.816 7.767 ( 1.009 0.000 -0.409) 1.089 7.838 ( -2.661 0.000 2.095) 3.387 7.880 ( -2.853 0.000 -3.146) 4.247 7.998 ( 0.812 0.000 0.328) 0.875 8.001 ( 0.474 0.000 -0.363) 0.597 8.192 ( -0.835 0.000 0.473) 0.960 8.201 ( -0.713 0.000 0.118) 0.722 8.212 ( -0.065 0.000 0.488) 0.493 8.223 ( -0.262 0.000 -1.408) 1.432 8.310 ( -7.790 0.000 1.735) 7.980 8.355 ( -6.121 0.000 -3.960) 7.291 8.430 ( 3.816 0.000 0.581) 3.860 8.470 ( 0.464 0.000 -0.654) 0.801 8.527 ( 1.457 0.000 0.367) 1.503 8.543 ( 2.885 0.000 -0.661) 2.960 8.611 ( 0.406 0.000 0.071) 0.412 8.616 ( 0.327 0.000 -0.060) 0.332 8.690 ( 0.552 0.000 1.123) 1.251 8.713 ( -1.669 0.000 -1.402) 2.180 8.781 ( -4.221 0.000 0.239) 4.228 8.825 ( -3.138 0.000 -0.580) 3.191 8.893 ( 2.546 0.000 -1.379) 2.896 8.895 ( -0.712 0.000 0.524) 0.884 8.915 ( -0.885 0.000 -0.802) 1.195 8.919 ( 1.170 0.000 0.169) 1.182 8.933 ( 1.171 0.000 0.881) 1.465 8.949 ( -0.322 0.000 -0.339) 0.468 9.073 ( -0.443 0.000 2.037) 2.085 9.123 ( -0.249 0.000 -3.024) 3.035 9.388 ( 0.776 0.000 0.714) 1.054 9.415 ( 1.558 0.000 -0.744) 1.726 9.482 ( -0.341 0.000 -0.918) 0.979 9.487 ( 1.200 0.000 0.834) 1.461 ======================= Grid point 24 (12/20) ======================= q-point: ( 0.00 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 0.045 9.220 11.342) 14.616 0.541 ( 1.917 11.954 13.029) 17.785 0.673 ( -1.039 7.788 -9.140) 12.053 0.761 ( 0.164 11.071 7.412) 13.324 0.830 ( -1.149 10.220 -2.104) 10.497 1.044 ( 0.155 -3.105 -1.507) 3.455 1.054 ( -1.057 1.171 -0.844) 1.789 1.183 ( 0.608 1.607 -7.738) 7.927 1.336 ( -3.357 2.112 1.661) 4.300 1.347 ( -2.231 2.044 1.999) 3.626 1.384 ( 7.554 4.069 0.843) 8.622 1.410 ( -1.631 2.471 -1.865) 3.499 1.428 ( 2.317 0.344 -0.219) 2.353 1.444 ( -1.774 -1.695 0.466) 2.497 1.505 ( -1.482 -0.774 -0.103) 1.675 1.522 ( 1.495 0.881 0.582) 1.830 1.557 ( -0.293 -1.600 -1.595) 2.279 1.569 ( -1.085 -2.679 -1.759) 3.383 1.611 ( 2.117 0.514 -0.048) 2.179 1.636 ( -2.841 -1.481 -1.055) 3.373 1.688 ( -0.918 1.238 1.217) 1.964 1.712 ( 2.248 0.174 -0.398) 2.290 1.759 ( -1.213 0.351 -0.068) 1.265 1.770 ( 1.321 -0.413 -0.031) 1.385 1.845 ( -0.656 1.394 2.047) 2.562 1.876 ( -0.453 -0.972 -0.557) 1.209 1.888 ( 2.903 1.032 1.091) 3.268 1.920 ( 0.756 -1.051 0.161) 1.305 1.940 ( -0.764 3.593 -1.035) 3.816 1.969 ( -1.223 1.841 -4.867) 5.345 2.016 ( -0.021 -0.478 1.006) 1.114 2.043 ( -0.297 -0.532 1.320) 1.454 2.048 ( -0.422 -5.463 -2.630) 6.078 2.092 ( 0.014 -2.687 3.762) 4.623 2.102 ( -4.601 1.759 -1.436) 5.131 2.123 ( 2.170 -0.430 0.583) 2.287 2.139 ( 2.341 0.439 -2.166) 3.219 2.168 ( -0.321 -1.357 -0.972) 1.699 2.201 ( 3.838 0.979 1.962) 4.420 2.206 ( 0.017 -1.646 0.080) 1.648 2.236 ( -1.230 -0.563 -2.803) 3.112 2.237 ( -0.321 0.094 -1.188) 1.234 2.288 ( -0.487 -0.378 1.354) 1.488 2.313 ( -1.752 -1.160 -1.322) 2.482 2.333 ( 0.127 1.776 2.266) 2.882 2.343 ( 0.559 -2.002 1.736) 2.708 2.380 ( -0.185 -1.546 -0.171) 1.566 2.400 ( 1.226 0.256 1.181) 1.721 2.432 ( -0.744 -3.172 -1.608) 3.633 2.437 ( 0.217 0.915 -1.887) 2.109 2.448 ( -0.302 -2.948 0.793) 3.068 2.474 ( 1.532 -1.113 -1.840) 2.640 2.497 ( -0.052 -1.963 2.059) 2.845 2.536 ( -1.565 -1.920 1.042) 2.687 2.555 ( 0.257 -0.182 -0.295) 0.431 2.577 ( -0.017 1.173 0.764) 1.400 2.588 ( -0.373 -1.088 -2.394) 2.656 2.647 ( 0.785 0.159 -0.293) 0.853 2.676 ( 2.719 -1.379 1.778) 3.530 2.700 ( -1.178 2.405 1.725) 3.185 2.748 ( 1.344 0.337 1.499) 2.041 2.756 ( -0.325 -0.669 0.426) 0.857 2.773 ( -2.115 1.957 1.956) 3.482 2.816 ( 0.170 -0.650 0.945) 1.159 2.838 ( 0.557 -0.206 -0.585) 0.833 2.858 ( -0.707 -1.076 1.172) 1.741 2.862 ( -2.035 -2.433 -1.410) 3.471 2.877 ( -0.413 0.113 -0.641) 0.771 2.913 ( -0.737 -1.165 -0.251) 1.401 2.921 ( 0.631 -2.510 -0.466) 2.629 2.942 ( 0.541 -4.345 -1.419) 4.603 2.970 ( -0.736 -2.472 -2.282) 3.444 3.001 ( 0.503 -1.155 0.694) 1.438 3.013 ( -0.782 -2.516 0.578) 2.697 3.047 ( 0.131 -0.673 1.392) 1.552 3.065 ( 0.172 0.483 -0.220) 0.558 3.080 ( -0.696 -1.709 0.507) 1.914 3.109 ( 1.124 -2.047 1.801) 2.949 3.130 ( -0.560 -0.927 -2.521) 2.744 3.151 ( -1.336 -0.762 -1.510) 2.156 3.163 ( -1.142 0.621 2.916) 3.193 3.194 ( 1.267 0.311 0.620) 1.444 3.222 ( -1.383 -0.218 1.235) 1.867 3.274 ( 2.236 0.483 -0.013) 2.288 3.292 ( -1.161 -0.404 -2.620) 2.894 3.316 ( 0.820 0.295 -0.706) 1.122 3.367 ( 4.531 -0.645 -0.785) 4.643 3.398 ( -2.142 -0.573 -0.483) 2.269 3.438 ( -0.441 -0.879 0.343) 1.042 3.481 ( 2.696 1.210 -1.155) 3.173 3.515 ( -0.795 -0.725 0.088) 1.079 3.537 ( -0.333 0.490 -1.141) 1.286 3.620 ( -2.075 -0.311 3.929) 4.454 3.626 ( -2.226 -1.434 0.136) 2.652 3.647 ( 3.395 -0.414 1.060) 3.580 3.692 ( 0.004 0.635 0.112) 0.644 3.712 ( 0.887 0.515 -1.325) 1.676 3.739 ( -0.112 -2.344 -3.175) 3.948 3.760 ( 0.163 1.528 0.346) 1.576 3.785 ( 2.399 1.108 -1.788) 3.190 3.815 ( 0.673 -0.745 0.887) 1.340 3.828 ( -0.025 0.615 -0.243) 0.662 3.851 ( -0.481 -0.142 1.428) 1.513 3.875 ( -0.374 0.385 -1.301) 1.408 3.908 ( -1.466 0.665 2.532) 3.000 3.963 ( 0.656 0.296 -0.042) 0.721 4.032 ( -1.619 -4.747 7.526) 9.044 4.056 ( -4.345 -1.654 4.665) 6.586 4.086 ( -3.122 -0.722 4.368) 5.417 4.134 ( 2.177 -1.358 -2.466) 3.559 4.161 ( 1.918 -3.048 -3.484) 5.010 4.169 ( 2.340 -3.588 -2.882) 5.163 4.340 ( 0.485 0.294 0.950) 1.106 4.366 ( -0.483 0.221 -1.374) 1.473 4.459 ( 0.449 -1.519 0.377) 1.629 4.468 ( -0.343 -1.533 -0.429) 1.629 4.724 ( -0.028 -0.020 0.912) 0.913 4.749 ( -0.088 -0.056 -1.481) 1.485 4.828 ( 0.446 -0.627 1.346) 1.550 4.850 ( -0.328 -0.685 -0.799) 1.102 7.063 ( -0.161 0.073 0.184) 0.256 7.070 ( 0.241 0.042 -0.475) 0.534 7.093 ( -0.097 -0.127 0.541) 0.564 7.101 ( 0.078 -0.109 -0.293) 0.322 7.340 ( -0.707 -0.468 0.221) 0.876 7.343 ( 0.591 -0.343 -0.146) 0.699 7.359 ( 0.790 -0.754 0.559) 1.227 7.373 ( -0.647 -1.457 -0.669) 1.729 7.634 ( 0.481 -0.958 0.265) 1.104 7.640 ( -0.706 -0.977 -0.256) 1.232 7.652 ( 0.376 -0.498 0.425) 0.755 7.662 ( -0.273 -0.556 -0.537) 0.820 7.738 ( -0.162 2.048 0.523) 2.120 7.750 ( 0.180 1.921 -0.485) 1.990 7.789 ( -0.248 2.574 0.583) 2.651 7.804 ( 0.491 2.406 -0.729) 2.561 7.839 ( -0.223 3.732 0.270) 3.749 7.844 ( 0.197 3.920 -0.246) 3.933 8.072 ( -0.069 2.841 1.371) 3.155 8.110 ( 0.582 0.340 -1.965) 2.077 8.169 ( 0.945 -0.383 0.333) 1.073 8.178 ( -1.050 -0.020 -0.167) 1.063 8.180 ( -2.430 0.018 -0.010) 2.430 8.187 ( 2.359 0.163 -0.311) 2.385 8.268 ( -0.172 3.629 0.694) 3.698 8.308 ( 0.045 6.442 -3.828) 7.494 8.463 ( -0.601 -0.510 0.587) 0.983 8.475 ( 0.364 -0.190 -0.511) 0.655 8.539 ( -0.057 -2.164 0.387) 2.199 8.560 ( 0.085 -0.980 -1.721) 1.982 8.629 ( 0.498 0.494 0.251) 0.745 8.633 ( -0.255 0.888 -0.130) 0.933 8.711 ( -0.195 3.129 0.522) 3.178 8.724 ( 0.225 3.352 -0.706) 3.433 8.821 ( -0.834 3.947 2.010) 4.507 8.854 ( 1.636 3.480 -0.143) 3.848 8.863 ( -1.041 3.499 -0.450) 3.679 8.878 ( 0.030 2.649 -0.892) 2.795 8.909 ( 0.473 -2.514 1.042) 2.762 8.931 ( -0.212 -2.276 -0.959) 2.479 8.990 ( 0.201 3.875 0.337) 3.895 8.997 ( -0.364 4.296 -0.247) 4.318 9.103 ( -0.258 4.208 1.277) 4.405 9.135 ( 0.145 2.139 -1.536) 2.637 9.388 ( 0.751 -1.669 0.955) 2.065 9.409 ( -0.821 -2.829 -0.821) 3.057 9.449 ( -1.215 -3.922 -0.090) 4.107 9.456 ( 1.003 -3.416 -0.687) 3.626 ======================= Grid point 25 (13/20) ======================= q-point: ( 0.33 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 12.824 6.489 5.723) 15.470 0.655 ( 8.960 9.334 7.085) 14.751 0.781 ( 6.422 1.706 -6.456) 9.264 0.869 ( -4.528 4.103 0.274) 6.116 0.927 ( 1.288 4.787 -4.627) 6.781 1.000 ( -5.567 0.593 -4.309) 7.064 1.006 ( -8.266 4.365 2.252) 9.615 1.074 ( -0.115 6.279 3.356) 7.121 1.103 ( -0.819 4.817 -1.339) 5.066 1.164 ( 7.037 1.825 0.253) 7.274 1.404 ( -7.803 -1.862 2.884) 8.525 1.435 ( -10.141 0.665 -0.473) 10.174 1.457 ( -0.907 0.777 0.137) 1.202 1.513 ( 1.894 1.442 -0.885) 2.539 1.569 ( 4.733 0.660 1.504) 5.009 1.584 ( 3.185 -0.668 -1.104) 3.436 1.611 ( 1.151 2.197 2.310) 3.389 1.627 ( 4.257 -0.527 -0.384) 4.307 1.667 ( 4.704 0.572 -0.026) 4.739 1.702 ( 8.893 -0.709 -0.783) 8.955 1.723 ( 1.173 -3.625 1.081) 3.961 1.753 ( 5.662 2.179 -0.203) 6.070 1.795 ( 3.496 -0.256 0.652) 3.565 1.821 ( -0.073 1.795 -0.812) 1.972 1.852 ( -0.439 0.407 0.273) 0.658 1.883 ( -3.153 -0.242 -2.265) 3.889 1.888 ( 2.315 -0.370 -1.096) 2.587 1.914 ( 2.698 0.384 0.898) 2.870 1.935 ( -0.204 -0.717 0.066) 0.748 1.969 ( -0.002 2.593 0.648) 2.673 1.990 ( -2.814 1.089 0.368) 3.040 2.010 ( -3.416 -2.022 -2.660) 4.779 2.020 ( -1.334 1.189 -0.295) 1.811 2.049 ( -3.438 -0.544 -1.016) 3.626 2.075 ( -2.616 -1.283 0.508) 2.957 2.110 ( 2.306 -2.040 2.629) 4.048 2.149 ( 0.461 -0.848 -0.952) 1.356 2.161 ( -0.097 -0.234 1.632) 1.651 2.190 ( 0.044 -2.278 -1.166) 2.560 2.213 ( -2.907 -0.607 3.003) 4.223 2.247 ( -0.833 -0.687 0.793) 1.340 2.255 ( -0.293 -3.143 -2.124) 3.805 2.281 ( -1.569 0.410 0.995) 1.902 2.298 ( 0.422 -0.225 -0.558) 0.735 2.330 ( -1.404 -0.671 0.295) 1.583 2.331 ( -1.194 -0.220 -0.923) 1.525 2.370 ( -0.249 -0.671 -0.528) 0.889 2.383 ( -0.799 0.395 -0.185) 0.910 2.398 ( -1.972 -1.308 1.894) 3.031 2.416 ( 0.171 -0.209 -1.108) 1.141 2.426 ( 1.607 1.293 -1.507) 2.554 2.478 ( -2.514 0.699 -1.252) 2.895 2.507 ( -0.142 0.813 0.861) 1.193 2.512 ( 0.455 -0.084 -0.183) 0.498 2.542 ( 0.571 -2.904 -1.181) 3.186 2.566 ( -3.707 2.129 -0.304) 4.286 2.593 ( 1.904 1.521 -1.076) 2.664 2.612 ( 0.362 -0.760 0.774) 1.143 2.649 ( -4.808 -1.538 0.133) 5.050 2.655 ( -1.485 -3.411 -2.015) 4.231 2.679 ( -3.326 2.503 -1.122) 4.312 2.704 ( -0.105 -1.000 1.974) 2.215 2.720 ( -4.949 0.941 -1.428) 5.236 2.787 ( -1.786 -0.420 0.590) 1.928 2.796 ( 0.005 -0.222 2.607) 2.616 2.837 ( -0.430 -1.720 0.421) 1.822 2.847 ( 0.623 -2.101 -1.445) 2.625 2.871 ( -0.876 -2.252 -0.026) 2.416 2.885 ( -0.020 -1.460 0.859) 1.694 2.910 ( -1.077 -1.440 0.549) 1.880 2.931 ( -1.463 -1.963 0.027) 2.448 2.956 ( -1.812 -1.668 -1.844) 3.076 2.978 ( -0.994 -1.509 -1.316) 2.235 2.998 ( -0.588 -2.046 -0.350) 2.157 3.038 ( 0.685 -0.227 1.206) 1.405 3.060 ( -0.461 -1.574 0.772) 1.813 3.074 ( 1.525 0.383 1.213) 1.986 3.115 ( 1.148 -1.264 -0.511) 1.783 3.129 ( -0.313 -0.845 0.068) 0.904 3.145 ( 1.661 -1.817 -0.757) 2.576 3.185 ( 1.365 -1.397 1.392) 2.399 3.221 ( 0.994 -0.441 0.073) 1.090 3.252 ( -0.093 -1.462 1.080) 1.820 3.308 ( 1.265 -0.386 1.094) 1.716 3.345 ( -2.353 -1.123 -1.487) 3.002 3.359 ( -2.255 1.838 -1.479) 3.263 3.407 ( 2.876 -0.010 0.325) 2.894 3.429 ( 6.920 0.055 -0.890) 6.977 3.458 ( 0.799 -1.505 -0.164) 1.712 3.505 ( 1.613 -0.183 3.342) 3.716 3.532 ( -0.769 1.125 2.230) 2.613 3.572 ( 1.192 -0.059 1.542) 1.950 3.576 ( 0.452 1.836 0.141) 1.896 3.629 ( -1.173 -0.668 0.941) 1.645 3.656 ( -1.015 -1.281 -0.040) 1.635 3.668 ( 0.843 0.037 -3.797) 3.890 3.703 ( -1.718 -0.137 -1.973) 2.619 3.730 ( 0.261 -0.001 -3.142) 3.153 3.788 ( -0.445 0.211 1.906) 1.968 3.804 ( -1.090 -0.085 2.280) 2.528 3.812 ( 0.583 0.473 0.232) 0.785 3.835 ( 1.474 0.870 -1.874) 2.538 3.884 ( 1.687 -0.682 -1.091) 2.122 3.896 ( 0.149 -0.379 2.859) 2.888 3.919 ( 0.648 0.576 -0.233) 0.898 3.937 ( -4.116 -0.392 2.483) 4.823 3.964 ( 4.640 -0.498 -0.677) 4.716 4.039 ( -0.969 -0.607 0.804) 1.397 4.066 ( 1.953 0.099 1.410) 2.411 4.132 ( -2.880 -2.611 -1.272) 4.091 4.171 ( 0.271 -0.554 -0.027) 0.617 4.187 ( -0.646 0.267 -0.462) 0.838 4.351 ( 0.746 -0.321 -0.306) 0.867 4.358 ( 0.638 -0.052 -0.058) 0.643 4.433 ( -1.906 -1.318 -0.521) 2.376 4.442 ( -1.797 -1.422 0.433) 2.333 4.728 ( 0.222 -0.059 0.996) 1.023 4.753 ( 0.298 -0.224 -1.456) 1.503 4.835 ( -0.174 -1.145 1.210) 1.675 4.847 ( 0.148 -0.932 -0.718) 1.186 7.069 ( 0.675 0.090 0.118) 0.692 7.082 ( 0.663 -0.403 -0.399) 0.872 7.085 ( -0.590 -0.216 0.200) 0.660 7.096 ( -0.654 -0.061 0.049) 0.658 7.323 ( -0.406 0.031 0.062) 0.412 7.334 ( -0.984 -0.252 -0.015) 1.016 7.361 ( -0.222 -1.443 0.525) 1.552 7.366 ( 0.080 -1.530 -0.600) 1.645 7.648 ( 0.377 -0.893 0.507) 1.094 7.661 ( 0.337 -0.982 -0.387) 1.108 7.690 ( 3.068 -0.853 0.169) 3.188 7.696 ( 2.587 -1.031 -0.212) 2.793 7.737 ( -0.451 0.989 -0.040) 1.088 7.740 ( -0.647 1.432 0.049) 1.573 7.799 ( -1.617 3.593 0.143) 3.942 7.811 ( -1.930 3.710 -0.059) 4.182 7.845 ( 2.745 1.617 1.173) 3.395 7.886 ( 3.292 0.744 -1.315) 3.622 8.029 ( -2.480 2.172 0.633) 3.357 8.039 ( -2.573 2.200 -0.699) 3.457 8.182 ( 1.308 -1.012 0.228) 1.670 8.189 ( 1.648 -0.832 -0.157) 1.853 8.240 ( 0.243 2.945 0.774) 3.055 8.253 ( -0.142 2.018 -0.618) 2.115 8.306 ( 4.899 0.226 0.938) 4.993 8.342 ( 4.508 -1.076 -2.013) 5.053 8.440 ( -3.883 -1.253 0.859) 4.170 8.454 ( -2.064 -0.094 -1.771) 2.721 8.517 ( -0.429 -1.032 0.472) 1.213 8.528 ( -0.896 -0.636 -0.679) 1.292 8.647 ( 0.861 2.383 -0.034) 2.534 8.655 ( 0.621 2.470 -0.225) 2.557 8.747 ( 1.572 4.314 0.667) 4.640 8.766 ( 1.258 5.274 -0.062) 5.422 8.795 ( 1.957 -0.364 1.173) 2.311 8.821 ( 0.487 1.788 -1.625) 2.465 8.877 ( -3.579 -2.070 -0.172) 4.138 8.890 ( -2.079 -2.097 -0.548) 3.003 8.912 ( 1.684 2.301 0.254) 2.862 8.932 ( 0.708 0.729 -0.172) 1.030 8.982 ( -0.113 4.250 0.157) 4.255 8.986 ( -0.318 3.887 -0.086) 3.901 9.105 ( 0.286 3.691 1.141) 3.874 9.136 ( -0.059 1.963 -1.191) 2.297 9.372 ( -0.883 -2.032 0.749) 2.338 9.397 ( -1.394 -1.478 -0.911) 2.226 9.430 ( 0.968 -3.186 0.549) 3.375 9.465 ( -0.438 -3.303 -0.643) 3.394 ======================= Grid point 26 (14/20) ======================= q-point: (-0.33 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -11.505 5.226 6.658) 14.283 0.668 ( -12.415 6.975 4.993) 15.091 0.801 ( -8.140 5.952 -5.124) 11.311 0.883 ( -1.455 5.348 -4.110) 6.900 0.903 ( 6.053 1.501 0.122) 6.237 0.964 ( 12.080 3.789 2.386) 12.884 1.001 ( 7.864 2.875 -3.638) 9.129 1.090 ( -10.928 5.373 3.515) 12.675 1.115 ( 7.036 5.703 -2.218) 9.325 1.197 ( -5.648 0.474 -1.880) 5.971 1.396 ( 11.040 0.384 2.800) 11.396 1.441 ( 7.972 -0.791 -1.154) 8.094 1.465 ( -0.865 2.758 1.633) 3.320 1.503 ( -0.747 -0.968 -1.740) 2.126 1.563 ( -3.407 2.133 0.830) 4.105 1.570 ( -4.228 0.168 1.457) 4.475 1.605 ( -4.635 0.432 0.808) 4.725 1.641 ( -3.504 0.192 0.407) 3.532 1.672 ( -3.071 -1.458 -0.720) 3.474 1.711 ( -6.082 -0.765 2.612) 6.664 1.726 ( -4.291 0.086 -1.257) 4.472 1.757 ( -3.481 0.163 -2.959) 4.571 1.782 ( -1.245 -2.346 0.995) 2.836 1.817 ( -5.157 0.886 0.395) 5.247 1.841 ( 0.839 1.759 2.389) 3.083 1.854 ( -0.727 0.505 -0.825) 1.210 1.889 ( -1.473 -0.753 -0.379) 1.697 1.930 ( 2.130 -0.055 -0.085) 2.133 1.936 ( 0.192 0.568 -1.278) 1.412 1.967 ( 0.413 -0.853 -1.917) 2.138 1.994 ( 2.674 1.590 0.750) 3.200 2.018 ( 0.909 -1.149 -1.348) 1.990 2.026 ( 3.290 -0.239 -0.292) 3.312 2.067 ( 3.804 -0.356 -1.553) 4.124 2.079 ( 1.270 0.764 1.455) 2.077 2.096 ( -1.523 -0.509 -1.410) 2.137 2.142 ( 2.100 0.060 2.515) 3.277 2.148 ( -1.958 -2.826 1.515) 3.757 2.197 ( 0.316 0.447 -0.362) 0.656 2.205 ( 1.787 -1.811 1.576) 2.993 2.249 ( -2.504 1.123 -0.253) 2.756 2.273 ( 2.074 0.634 2.445) 3.268 2.283 ( 1.508 -1.924 -0.138) 2.449 2.299 ( 2.365 1.276 0.352) 2.710 2.319 ( 1.262 -3.353 -2.428) 4.327 2.340 ( -1.720 0.267 0.218) 1.754 2.349 ( 1.139 -0.709 -1.071) 1.716 2.375 ( 0.164 -1.826 0.825) 2.010 2.394 ( -0.415 0.442 -0.347) 0.698 2.411 ( 1.592 -0.266 -0.685) 1.754 2.416 ( 2.158 -1.708 0.143) 2.756 2.478 ( 0.042 0.058 -0.838) 0.841 2.489 ( -2.663 0.291 1.418) 3.031 2.527 ( 1.578 -3.300 0.569) 3.702 2.545 ( -0.400 -1.400 -3.140) 3.461 2.551 ( 3.547 2.489 3.375) 5.492 2.572 ( 0.404 0.156 -1.564) 1.623 2.614 ( -0.762 0.104 0.496) 0.915 2.643 ( -1.258 -0.095 -0.764) 1.475 2.673 ( 1.553 -0.288 -0.032) 1.580 2.701 ( 7.038 -0.401 -3.183) 7.735 2.723 ( 2.633 -0.791 -0.830) 2.872 2.738 ( 5.119 2.035 -2.116) 5.901 2.790 ( 2.102 0.717 -0.250) 2.235 2.802 ( 0.549 -0.843 1.704) 1.979 2.824 ( -2.561 -0.193 1.401) 2.925 2.854 ( 0.757 -0.170 0.124) 0.785 2.868 ( 1.474 -1.976 1.067) 2.686 2.897 ( 0.201 -1.944 0.373) 1.990 2.913 ( 0.432 -1.844 -1.637) 2.504 2.944 ( 2.482 -3.194 -1.202) 4.220 2.957 ( 1.879 -2.241 -0.738) 3.016 2.966 ( 1.372 -1.732 0.962) 2.410 2.991 ( 0.492 -1.829 -1.413) 2.363 3.051 ( 0.380 -0.814 0.390) 0.979 3.074 ( -0.893 -2.828 -0.621) 3.030 3.086 ( -0.738 0.311 1.046) 1.317 3.099 ( -2.769 -1.676 -0.520) 3.278 3.121 ( 1.206 -0.464 -0.355) 1.340 3.167 ( 0.164 -1.154 -1.211) 1.681 3.193 ( -2.315 -2.027 1.616) 3.475 3.235 ( 0.336 0.289 -1.651) 1.710 3.262 ( -0.311 -1.558 0.741) 1.754 3.282 ( -1.780 0.587 3.654) 4.107 3.314 ( 1.613 -1.179 0.313) 2.022 3.344 ( 1.629 1.559 1.145) 2.529 3.373 ( -5.273 -0.782 -0.464) 5.351 3.450 ( -5.415 1.528 -1.500) 5.823 3.464 ( -1.783 -1.578 -0.424) 2.418 3.495 ( -1.282 -0.396 4.037) 4.254 3.549 ( 2.546 1.276 -0.150) 2.852 3.575 ( -1.156 0.788 1.952) 2.402 3.581 ( -4.477 -0.062 1.964) 4.889 3.611 ( -2.248 -0.237 1.092) 2.510 3.629 ( 2.920 -1.348 -0.588) 3.270 3.667 ( 4.220 -0.241 -1.694) 4.553 3.686 ( -0.070 0.359 -0.996) 1.061 3.735 ( -0.251 -0.825 -3.133) 3.249 3.771 ( -0.438 2.176 2.874) 3.631 3.805 ( 0.378 -0.755 0.028) 0.845 3.816 ( -2.100 0.503 1.605) 2.691 3.841 ( -1.690 -0.746 0.004) 1.847 3.859 ( -0.170 -1.355 -0.640) 1.508 3.882 ( -1.296 1.068 0.914) 1.912 3.929 ( 1.835 1.581 -2.204) 3.275 3.986 ( -0.508 0.175 -0.304) 0.617 4.031 ( 0.681 -1.495 1.588) 2.285 4.068 ( 2.690 -3.155 -1.029) 4.272 4.075 ( 2.861 -0.025 -2.986) 4.136 4.106 ( 1.428 -0.746 0.013) 1.611 4.147 ( -2.943 -0.283 1.976) 3.556 4.159 ( -1.432 0.355 1.496) 2.101 4.336 ( -1.058 0.099 0.381) 1.128 4.374 ( -0.367 -0.565 -0.870) 1.100 4.425 ( 1.691 -1.229 0.217) 2.102 4.447 ( 1.976 -1.434 -0.053) 2.442 4.728 ( -0.226 -0.133 0.917) 0.954 4.756 ( -0.156 -0.135 -1.598) 1.611 4.827 ( -0.293 -1.083 1.195) 1.640 4.853 ( 0.196 -0.975 -0.513) 1.119 7.073 ( -0.372 -0.101 -0.204) 0.436 7.074 ( -0.809 -0.045 0.248) 0.847 7.089 ( 0.613 -0.241 -0.128) 0.671 7.096 ( 0.430 -0.154 0.078) 0.464 7.327 ( 0.430 -0.083 -0.260) 0.509 7.331 ( 1.091 -0.137 0.277) 1.134 7.351 ( -0.410 -1.150 0.447) 1.300 7.375 ( 0.402 -1.829 -0.473) 1.931 7.648 ( -0.411 -1.023 0.603) 1.257 7.658 ( -0.652 -0.997 -0.322) 1.234 7.689 ( -2.749 -0.379 0.073) 2.776 7.701 ( -2.357 -1.512 -0.353) 2.822 7.737 ( 0.364 1.533 -0.043) 1.576 7.742 ( 0.649 1.104 -0.062) 1.283 7.799 ( 1.761 3.848 0.184) 4.235 7.809 ( 1.808 3.418 0.014) 3.867 7.854 ( -2.501 1.511 1.505) 3.287 7.876 ( -3.668 0.900 -1.538) 4.078 8.025 ( 2.092 1.953 0.500) 2.905 8.043 ( 2.815 2.434 -0.607) 3.771 8.184 ( -1.328 -0.962 0.272) 1.662 8.187 ( -1.560 -0.824 -0.215) 1.777 8.238 ( -0.434 2.228 0.656) 2.363 8.257 ( 0.402 2.381 -0.596) 2.488 8.305 ( -5.916 0.084 1.155) 6.029 8.338 ( -3.945 -0.510 -1.931) 4.422 8.428 ( 4.308 -0.486 0.483) 4.362 8.463 ( 1.972 -0.526 -1.246) 2.391 8.516 ( 0.374 -0.959 0.396) 1.103 8.531 ( 0.999 -0.838 -0.720) 1.490 8.644 ( -0.805 2.255 0.070) 2.395 8.654 ( -0.864 2.616 -0.116) 2.758 8.759 ( -1.099 4.487 0.536) 4.651 8.765 ( -2.110 4.010 -0.832) 4.607 8.784 ( -1.279 1.461 1.354) 2.368 8.830 ( -0.673 0.769 -1.523) 1.834 8.866 ( 2.757 -2.108 0.246) 3.480 8.896 ( 3.077 -1.780 -0.658) 3.615 8.914 ( -1.880 1.137 0.386) 2.231 8.925 ( -0.963 1.927 0.045) 2.155 8.977 ( 0.318 4.077 0.152) 4.092 8.994 ( 0.355 4.150 -0.273) 4.174 9.108 ( -0.067 3.368 1.240) 3.589 9.134 ( -0.039 1.833 -1.491) 2.363 9.367 ( 0.485 -1.797 0.764) 2.012 9.402 ( 1.799 -1.786 -0.944) 2.705 9.437 ( -0.678 -3.694 0.325) 3.770 9.461 ( 0.408 -2.983 -0.616) 3.073 ======================= Grid point 27 (15/20) ======================= q-point: ( 0.00 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 0.741 12.712 6.760) 14.417 0.792 ( 2.436 12.508 3.704) 13.270 0.840 ( -2.540 9.177 -3.467) 10.134 0.932 ( 0.701 6.357 0.110) 6.397 1.004 ( -2.076 5.135 -2.253) 5.979 1.028 ( -1.083 2.027 -0.128) 2.302 1.147 ( 1.727 7.188 3.250) 8.075 1.226 ( 0.280 2.820 -3.962) 4.871 1.353 ( -4.334 -3.043 3.351) 6.267 1.394 ( 3.581 -0.030 0.760) 3.661 1.417 ( -0.067 -0.019 -1.057) 1.060 1.449 ( -2.367 2.997 2.915) 4.805 1.456 ( 3.603 -1.682 -2.353) 4.620 1.483 ( -2.174 0.190 -0.613) 2.267 1.497 ( -0.511 0.256 -1.069) 1.212 1.506 ( 1.832 -1.233 1.122) 2.477 1.532 ( 0.131 3.352 -0.682) 3.423 1.532 ( -0.186 -0.818 -2.429) 2.570 1.594 ( -2.902 0.563 -0.591) 3.015 1.622 ( 2.386 1.747 -2.338) 3.770 1.703 ( -1.931 -1.188 -0.203) 2.277 1.712 ( 1.890 -1.281 -0.396) 2.317 1.743 ( 3.357 -1.193 1.347) 3.809 1.783 ( -2.310 0.202 -1.188) 2.606 1.860 ( -0.143 -0.137 1.105) 1.123 1.868 ( -0.274 1.260 0.001) 1.289 1.915 ( -0.707 2.285 1.791) 2.988 1.927 ( 2.678 -0.269 1.632) 3.148 1.943 ( 0.352 -0.548 1.068) 1.251 1.956 ( 0.427 -1.371 -1.178) 1.858 2.011 ( -1.411 3.042 0.546) 3.398 2.025 ( -0.177 -0.919 2.889) 3.036 2.046 ( 0.990 -1.004 2.876) 3.203 2.053 ( -1.588 0.982 -1.219) 2.230 2.107 ( 0.570 -2.247 -1.204) 2.612 2.128 ( 2.566 -1.271 -2.707) 3.941 2.138 ( -2.452 -0.593 -2.127) 3.299 2.162 ( -2.675 1.272 -1.224) 3.205 2.189 ( 1.238 -0.842 -0.296) 1.526 2.195 ( -1.219 0.121 -0.461) 1.309 2.221 ( -0.334 0.873 -1.255) 1.565 2.236 ( 1.495 -2.014 0.599) 2.579 2.247 ( 1.118 0.010 -0.823) 1.388 2.295 ( 0.538 -2.947 -1.380) 3.298 2.303 ( -0.600 0.006 -1.606) 1.715 2.332 ( -1.646 -0.061 -0.881) 1.868 2.349 ( -0.580 -0.182 2.850) 2.914 2.393 ( 0.638 0.898 1.449) 1.820 2.406 ( 0.742 -0.700 0.591) 1.179 2.416 ( 0.590 -0.469 0.153) 0.769 2.444 ( 1.998 -0.946 -2.278) 3.174 2.479 ( -0.543 -0.128 -2.587) 2.646 2.485 ( 0.894 0.865 0.392) 1.305 2.517 ( -1.492 -2.885 3.323) 4.646 2.519 ( 0.197 -1.523 -1.442) 2.107 2.569 ( -1.105 -1.222 -2.018) 2.605 2.601 ( 1.644 1.575 1.443) 2.695 2.631 ( -0.334 -1.093 1.981) 2.287 2.650 ( 0.389 -1.965 -0.133) 2.008 2.693 ( 1.018 -2.710 0.450) 2.930 2.720 ( -3.270 0.655 0.616) 3.392 2.745 ( 0.812 -4.240 -2.024) 4.768 2.762 ( 0.089 -1.571 1.051) 1.892 2.796 ( -0.125 -3.285 -1.048) 3.450 2.807 ( 0.233 -3.620 0.819) 3.719 2.817 ( 1.997 -1.177 1.278) 2.647 2.839 ( 0.207 -0.870 0.185) 0.913 2.849 ( -2.510 -0.079 -0.934) 2.679 2.888 ( -0.626 -1.304 2.088) 2.540 2.904 ( -1.707 0.158 2.782) 3.268 2.917 ( 0.596 0.696 -0.901) 1.285 2.931 ( 1.528 -2.627 0.638) 3.105 2.938 ( 0.031 -0.053 -0.162) 0.174 2.981 ( -0.221 -3.176 -1.879) 3.697 3.017 ( -1.678 -0.859 1.338) 2.312 3.044 ( 1.245 -1.135 0.093) 1.687 3.085 ( 1.441 -0.398 -0.015) 1.495 3.103 ( -3.697 1.354 -0.299) 3.948 3.105 ( 1.155 0.422 0.934) 1.545 3.127 ( 0.355 -0.663 0.234) 0.788 3.202 ( -1.962 0.770 0.744) 2.235 3.210 ( -1.021 1.012 3.239) 3.543 3.219 ( -0.852 1.007 -1.070) 1.699 3.270 ( 2.583 0.190 -1.747) 3.124 3.297 ( -2.159 0.239 -2.758) 3.511 3.339 ( 0.875 1.281 -1.301) 2.025 3.360 ( 0.100 -0.994 2.632) 2.815 3.370 ( 2.016 -1.644 0.088) 2.603 3.419 ( 0.201 -0.459 -2.121) 2.179 3.476 ( 1.568 -1.482 -4.976) 5.423 3.523 ( 2.046 1.019 1.904) 2.975 3.561 ( -1.169 1.596 -0.904) 2.175 3.583 ( -0.769 -2.361 0.916) 2.647 3.618 ( 2.897 -1.689 -0.879) 3.466 3.629 ( -0.793 0.667 3.228) 3.391 3.695 ( -0.549 -0.867 -1.521) 1.835 3.706 ( -2.360 -0.271 -1.005) 2.579 3.719 ( 0.592 -0.062 -1.459) 1.575 3.752 ( 1.571 -1.932 -0.070) 2.492 3.771 ( 0.571 -2.347 -1.445) 2.814 3.832 ( 1.406 0.949 0.744) 1.852 3.840 ( -0.331 1.685 -0.406) 1.765 3.869 ( 3.319 0.933 0.587) 3.497 3.876 ( -1.349 0.275 0.347) 1.420 3.927 ( -2.300 1.198 4.235) 4.966 3.966 ( -3.217 0.485 3.689) 4.919 4.019 ( -4.258 -1.805 3.908) 6.055 4.028 ( 1.548 1.513 -2.080) 3.002 4.059 ( -1.429 -2.004 2.195) 3.298 4.082 ( 0.894 -1.396 -2.179) 2.738 4.111 ( 1.117 -1.275 -1.418) 2.210 4.151 ( 2.363 -1.140 -2.682) 3.752 4.352 ( 0.215 0.773 0.825) 1.151 4.372 ( -0.107 0.414 -1.002) 1.089 4.423 ( 0.063 -1.801 0.430) 1.853 4.434 ( -0.070 -1.630 -0.541) 1.719 4.728 ( 0.070 0.463 0.838) 0.960 4.751 ( -0.217 0.244 -1.352) 1.391 4.811 ( 0.391 -0.999 1.217) 1.622 4.831 ( -0.275 -1.180 -0.727) 1.413 7.065 ( -0.011 0.225 0.197) 0.299 7.071 ( 0.005 0.102 -0.347) 0.362 7.089 ( 0.014 -0.288 0.404) 0.496 7.096 ( -0.005 -0.468 -0.264) 0.537 7.330 ( -0.104 -0.370 0.308) 0.492 7.336 ( 0.253 -0.359 -0.242) 0.502 7.345 ( 0.042 -0.543 0.014) 0.544 7.347 ( -0.175 -0.918 -0.115) 0.941 7.616 ( 0.564 -0.854 0.097) 1.028 7.619 ( -0.500 -0.901 -0.188) 1.047 7.634 ( 0.257 -1.067 0.394) 1.166 7.641 ( -0.348 -1.251 -0.272) 1.327 7.806 ( -0.078 3.818 0.333) 3.833 7.814 ( -0.172 3.696 -0.405) 3.722 7.840 ( -0.068 2.255 0.446) 2.299 7.849 ( 0.387 1.954 -0.375) 2.027 7.905 ( -0.331 3.091 0.406) 3.135 7.913 ( 0.251 3.087 -0.361) 3.118 8.083 ( -0.267 -0.771 0.397) 0.908 8.090 ( 0.245 -1.303 -0.237) 1.346 8.172 ( 0.304 0.451 0.461) 0.713 8.182 ( -0.666 0.069 -0.378) 0.768 8.184 ( 0.020 0.576 0.533) 0.785 8.194 ( 0.416 0.683 -0.433) 0.909 8.363 ( -0.134 4.305 1.783) 4.661 8.402 ( 0.579 2.390 -1.686) 2.982 8.443 ( -0.928 -1.373 0.778) 1.830 8.459 ( 0.588 -1.372 -0.659) 1.632 8.495 ( 0.234 -1.105 1.594) 1.954 8.544 ( -0.587 0.595 -3.016) 3.130 8.637 ( 0.752 0.051 0.722) 1.044 8.651 ( -0.457 0.700 -0.565) 1.009 8.757 ( -0.129 1.100 0.478) 1.206 8.767 ( 0.263 0.544 -0.472) 0.767 8.823 ( 0.009 -3.885 1.192) 4.064 8.849 ( -0.091 -3.506 -1.092) 3.673 8.928 ( -1.494 3.762 0.575) 4.088 8.938 ( 0.987 4.009 0.341) 4.143 8.941 ( 0.681 2.917 0.088) 2.997 8.960 ( -0.222 3.923 -0.829) 4.015 9.073 ( -0.212 4.243 1.164) 4.405 9.097 ( 0.113 4.839 -0.984) 4.940 9.206 ( -0.015 4.602 0.377) 4.618 9.213 ( 0.012 6.055 -0.341) 6.065 9.321 ( -0.209 -4.933 0.473) 4.960 9.337 ( 0.418 -4.357 -0.969) 4.483 9.373 ( -0.193 -1.672 1.246) 2.094 9.401 ( -0.004 -1.795 -1.360) 2.252 ======================= Grid point 28 (16/20) ======================= q-point: ( 0.33 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 8.237 9.435 2.424) 12.757 0.835 ( 2.562 8.000 -3.611) 9.143 0.857 ( 0.013 7.508 1.233) 7.609 0.972 ( -2.634 2.046 -0.412) 3.361 1.024 ( 1.055 8.508 2.441) 8.914 1.099 ( 7.847 7.047 -2.999) 10.965 1.134 ( -3.717 6.375 2.874) 7.919 1.193 ( -3.690 6.298 -1.364) 7.426 1.235 ( -7.525 7.834 -0.640) 10.881 1.251 ( 7.150 4.822 -0.046) 8.624 1.375 ( -3.758 -0.365 1.751) 4.162 1.408 ( 0.488 -3.259 1.077) 3.467 1.469 ( -5.844 1.128 -2.153) 6.330 1.496 ( 1.021 -2.423 -0.919) 2.785 1.525 ( 1.878 -5.238 0.282) 5.571 1.560 ( -1.825 -1.648 -0.325) 2.480 1.579 ( 2.784 -2.377 0.994) 3.793 1.618 ( 0.275 -2.609 0.120) 2.626 1.627 ( 1.675 -3.421 -1.319) 4.031 1.647 ( -1.782 -4.006 0.551) 4.419 1.720 ( 5.652 2.190 -0.724) 6.105 1.790 ( 3.384 0.670 -0.248) 3.458 1.815 ( 4.865 1.404 -1.059) 5.173 1.827 ( 2.279 -0.591 2.155) 3.191 1.878 ( 4.671 1.828 -0.428) 5.034 1.894 ( 4.760 1.414 -0.150) 4.968 1.912 ( 2.781 2.601 0.818) 3.895 1.933 ( 0.381 -0.626 1.389) 1.571 1.957 ( -1.498 1.552 2.643) 3.411 1.978 ( -0.372 2.234 0.524) 2.325 2.000 ( 0.953 -2.988 0.366) 3.157 2.017 ( -3.764 1.860 0.406) 4.218 2.039 ( -2.246 1.275 -0.683) 2.671 2.047 ( 1.521 2.473 0.715) 2.990 2.084 ( -0.562 -0.078 -0.939) 1.097 2.095 ( -1.545 -1.192 1.804) 2.658 2.121 ( 1.115 -1.872 -1.411) 2.596 2.161 ( -0.825 1.756 -1.394) 2.389 2.184 ( -3.907 -1.373 0.262) 4.149 2.199 ( 0.371 0.119 -1.646) 1.692 2.215 ( -4.445 0.279 1.664) 4.754 2.229 ( -2.878 -0.370 -0.767) 3.001 2.260 ( 0.616 -1.621 1.280) 2.155 2.265 ( 4.057 -2.367 -1.444) 4.914 2.298 ( -0.060 -1.512 0.256) 1.534 2.311 ( -1.746 -0.887 0.531) 2.029 2.344 ( -2.644 -1.527 1.057) 3.231 2.370 ( -1.092 -1.216 -1.699) 2.358 2.385 ( 0.240 -0.154 -1.683) 1.707 2.427 ( -2.323 0.734 -1.253) 2.740 2.443 ( 1.782 -0.235 -2.600) 3.161 2.463 ( 1.489 0.158 0.340) 1.535 2.499 ( -0.999 -3.178 1.691) 3.736 2.511 ( 0.759 -1.743 -0.079) 1.903 2.537 ( -1.038 1.098 0.191) 1.523 2.568 ( 0.876 -0.538 -1.397) 1.735 2.571 ( -3.538 -0.618 -0.685) 3.656 2.621 ( 1.018 -0.673 -1.012) 1.586 2.631 ( -0.950 0.547 0.590) 1.245 2.656 ( -0.071 1.048 -0.041) 1.051 2.698 ( 0.008 0.179 0.523) 0.552 2.708 ( -4.785 0.868 0.558) 4.895 2.734 ( -1.294 -4.434 -1.445) 4.840 2.742 ( -5.358 -0.693 0.404) 5.418 2.779 ( -0.667 0.836 1.879) 2.162 2.793 ( -1.411 -0.057 -0.610) 1.538 2.806 ( -0.710 -2.879 -1.862) 3.502 2.828 ( -1.165 -0.226 1.114) 1.628 2.843 ( 1.295 -2.748 -0.411) 3.066 2.874 ( -2.013 -1.286 -0.861) 2.539 2.904 ( 0.548 -1.389 2.594) 2.993 2.929 ( -0.595 1.060 1.942) 2.292 2.965 ( -2.412 -1.405 -1.950) 3.405 2.982 ( 0.397 -1.632 -1.187) 2.057 3.009 ( -0.424 -0.115 -1.889) 1.940 3.025 ( 1.425 -1.572 0.390) 2.157 3.063 ( -0.651 -2.012 0.362) 2.145 3.089 ( -0.780 -0.154 0.289) 0.845 3.095 ( 0.280 -2.925 0.176) 2.943 3.127 ( 1.026 -0.313 0.167) 1.085 3.164 ( 1.233 -0.136 2.410) 2.710 3.205 ( 0.162 -0.519 0.426) 0.691 3.240 ( -0.236 -0.801 -0.105) 0.842 3.292 ( -0.454 -1.977 -1.534) 2.543 3.309 ( 1.266 -1.857 0.786) 2.381 3.368 ( 2.128 -3.942 0.707) 4.535 3.410 ( 0.017 0.905 0.557) 1.063 3.411 ( -2.355 1.894 -0.085) 3.023 3.472 ( 4.295 1.187 1.141) 4.600 3.497 ( 3.311 -0.187 1.913) 3.829 3.547 ( 0.188 -0.475 -0.146) 0.531 3.581 ( -0.040 0.241 1.468) 1.488 3.593 ( 0.162 0.138 -2.268) 2.278 3.630 ( -1.259 -0.162 0.854) 1.530 3.639 ( 0.846 0.453 0.023) 0.960 3.653 ( -2.270 0.142 -1.170) 2.558 3.702 ( -0.272 -0.313 -3.790) 3.812 3.740 ( 2.379 0.599 -2.810) 3.730 3.771 ( 1.243 -1.144 0.648) 1.810 3.785 ( 0.414 -2.350 0.901) 2.550 3.821 ( -1.437 0.306 -0.044) 1.469 3.849 ( -0.266 0.538 -0.258) 0.654 3.870 ( 0.100 -0.055 0.335) 0.354 3.895 ( -0.236 -0.336 3.693) 3.716 3.929 ( 0.194 0.001 -0.455) 0.494 3.940 ( -3.308 0.372 2.153) 3.964 3.956 ( 5.497 0.245 -0.925) 5.579 4.021 ( 0.083 -1.108 -0.110) 1.117 4.081 ( 1.289 1.137 0.329) 1.750 4.100 ( -0.296 -0.450 -0.562) 0.778 4.159 ( 2.246 -0.557 -0.143) 2.319 4.187 ( 0.287 -0.354 -0.348) 0.573 4.348 ( -0.205 0.065 0.038) 0.218 4.360 ( -0.295 0.279 -0.291) 0.499 4.401 ( -1.463 -1.708 -0.012) 2.249 4.411 ( -1.646 -1.455 -0.013) 2.197 4.730 ( 0.053 0.297 0.889) 0.939 4.750 ( 0.167 -0.021 -1.260) 1.271 4.812 ( -0.333 -1.135 1.122) 1.630 4.825 ( -0.054 -1.238 -0.718) 1.432 7.067 ( 0.161 -0.204 0.071) 0.269 7.076 ( -0.024 -0.215 -0.217) 0.306 7.082 ( 0.105 -0.061 0.179) 0.216 7.094 ( -0.321 -0.132 -0.044) 0.350 7.324 ( -0.226 -0.050 0.100) 0.252 7.328 ( -0.660 -0.266 -0.086) 0.716 7.336 ( -0.028 -0.885 -0.183) 0.904 7.340 ( -0.613 -0.818 0.135) 1.031 7.626 ( 0.413 -1.081 0.102) 1.162 7.635 ( 0.218 -1.294 -0.231) 1.333 7.658 ( 1.775 -1.896 -0.050) 2.598 7.661 ( 1.429 -1.638 0.271) 2.190 7.786 ( -0.767 2.838 -0.132) 2.942 7.788 ( -0.873 2.605 0.046) 2.748 7.858 ( -1.205 1.450 0.504) 1.952 7.861 ( 0.157 1.092 -0.359) 1.161 7.911 ( 1.207 4.608 0.735) 4.820 7.930 ( 2.462 3.650 -0.704) 4.459 8.063 ( -1.577 1.152 0.732) 2.086 8.074 ( -1.577 1.266 -0.529) 2.090 8.169 ( 1.099 -0.322 0.293) 1.182 8.175 ( 1.385 -0.568 -0.244) 1.517 8.259 ( 2.692 -0.894 0.529) 2.885 8.264 ( 2.822 -1.019 -0.517) 3.044 8.340 ( -0.446 2.621 0.799) 2.776 8.364 ( -1.680 2.239 -0.832) 2.920 8.429 ( -2.659 0.930 1.315) 3.109 8.457 ( -2.330 0.684 -1.471) 2.839 8.489 ( 0.988 -1.352 0.849) 1.878 8.511 ( 0.369 -1.061 -1.113) 1.581 8.677 ( 0.843 -0.411 0.583) 1.104 8.681 ( 1.703 -0.268 -0.666) 1.848 8.759 ( 0.504 -1.040 0.919) 1.476 8.783 ( 1.553 -0.577 -0.868) 1.870 8.825 ( -0.261 -1.899 0.809) 2.081 8.844 ( -0.685 -2.045 -0.988) 2.372 8.890 ( -1.108 5.512 0.528) 5.647 8.908 ( -1.691 4.938 -0.439) 5.238 8.958 ( 0.380 1.748 0.610) 1.890 8.971 ( 0.249 2.251 -0.522) 2.324 9.078 ( 0.584 5.548 0.882) 5.648 9.101 ( 0.246 6.375 -0.784) 6.428 9.198 ( -0.480 4.195 0.060) 4.223 9.200 ( -0.780 5.083 -0.107) 5.144 9.317 ( 0.044 -3.413 0.781) 3.502 9.347 ( 0.016 -3.458 -1.050) 3.614 9.363 ( -0.148 -2.681 0.866) 2.821 9.388 ( -0.804 -3.340 -1.024) 3.585 ======================= Grid point 29 (17/20) ======================= q-point: (-0.33 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -7.129 9.613 2.345) 12.195 0.826 ( -4.826 8.722 0.310) 9.973 0.892 ( -0.053 4.225 -2.471) 4.895 0.962 ( 1.221 4.436 0.020) 4.601 1.047 ( -0.450 10.740 0.308) 10.754 1.095 ( 5.193 8.520 1.144) 10.043 1.128 ( -3.285 5.553 -0.761) 6.497 1.215 ( -0.917 7.522 -2.412) 7.952 1.232 ( -0.844 4.020 0.035) 4.108 1.248 ( 0.559 5.292 0.325) 5.332 1.387 ( 8.675 -0.940 2.771) 9.155 1.420 ( 3.850 -1.034 -2.418) 4.663 1.459 ( -1.917 -3.857 2.026) 4.760 1.468 ( -1.909 -2.049 -2.012) 3.448 1.530 ( -2.824 -4.052 0.268) 4.946 1.551 ( -0.370 -2.083 1.192) 2.428 1.564 ( 2.439 -4.250 0.547) 4.930 1.610 ( -1.151 -1.607 -0.677) 2.090 1.652 ( 0.484 -2.885 0.621) 2.991 1.662 ( 0.649 -1.910 -2.017) 2.853 1.730 ( -6.611 -0.536 -1.656) 6.836 1.748 ( -3.588 1.382 1.768) 4.232 1.794 ( -5.453 1.838 0.600) 5.785 1.857 ( -2.637 0.894 1.546) 3.185 1.875 ( -2.710 0.542 -0.871) 2.898 1.891 ( -3.181 2.104 0.390) 3.834 1.910 ( -3.066 1.855 0.364) 3.602 1.931 ( -4.651 2.553 1.621) 5.547 1.953 ( -0.447 0.318 2.322) 2.386 1.977 ( -0.141 0.844 0.404) 0.946 2.021 ( 3.558 0.214 0.059) 3.565 2.022 ( 2.037 2.566 0.236) 3.285 2.037 ( 1.596 1.135 0.583) 2.043 2.050 ( -0.227 -0.788 -3.546) 3.640 2.079 ( -1.646 -0.405 1.133) 2.039 2.097 ( 0.870 -0.896 -0.733) 1.449 2.131 ( 2.767 -0.137 0.986) 2.941 2.156 ( 1.795 0.589 2.203) 2.902 2.170 ( 1.612 -2.084 -1.129) 2.866 2.194 ( 2.878 0.653 -1.279) 3.216 2.217 ( 1.174 -1.974 -1.229) 2.605 2.250 ( 4.007 -1.247 0.184) 4.201 2.257 ( -2.241 -1.817 -0.131) 2.888 2.270 ( 0.740 -0.256 0.794) 1.115 2.306 ( -0.132 -1.958 1.258) 2.331 2.313 ( 0.622 -0.843 -1.327) 1.691 2.338 ( 0.928 -0.779 -0.516) 1.317 2.359 ( -1.820 0.030 -0.455) 1.877 2.395 ( -0.017 -0.249 0.585) 0.636 2.400 ( 3.675 -2.231 -2.755) 5.106 2.429 ( -2.491 0.548 -0.919) 2.711 2.459 ( -0.349 0.884 0.311) 0.999 2.478 ( -0.139 1.034 0.801) 1.315 2.527 ( -1.713 0.009 0.435) 1.767 2.538 ( 0.904 1.619 0.313) 1.880 2.560 ( 3.149 -1.521 -1.847) 3.955 2.571 ( 1.619 -0.740 -0.324) 1.809 2.610 ( -0.104 -0.129 0.616) 0.638 2.625 ( 0.580 -2.531 0.975) 2.774 2.645 ( -0.105 1.361 0.925) 1.649 2.694 ( 0.650 -1.094 -0.821) 1.514 2.718 ( 2.679 -1.165 1.075) 3.113 2.745 ( 2.600 -3.444 -0.855) 4.399 2.759 ( 1.876 -3.144 -2.222) 4.283 2.786 ( 2.156 -2.762 -0.449) 3.533 2.807 ( 1.130 -1.450 2.526) 3.124 2.818 ( 1.471 0.771 -2.076) 2.658 2.832 ( 1.944 0.286 -1.465) 2.451 2.863 ( 0.511 -2.494 -1.972) 3.220 2.876 ( 2.449 0.056 -0.105) 2.452 2.918 ( -0.466 0.257 2.354) 2.413 2.937 ( 1.558 0.077 0.269) 1.583 2.953 ( 0.910 0.446 0.302) 1.057 2.968 ( -0.545 -0.202 -1.037) 1.188 3.003 ( -0.379 -2.589 -1.960) 3.269 3.028 ( 0.646 -2.116 -0.225) 2.224 3.054 ( 0.156 -2.714 1.358) 3.039 3.079 ( -0.668 -1.799 -0.419) 1.964 3.120 ( 1.216 0.236 -0.030) 1.239 3.132 ( -0.320 -1.764 -1.382) 2.263 3.170 ( -1.476 0.200 2.006) 2.499 3.236 ( 1.087 0.055 -2.050) 2.321 3.239 ( -0.282 -1.083 -0.019) 1.119 3.275 ( 1.657 -2.593 1.074) 3.259 3.314 ( -1.252 2.178 2.675) 3.670 3.367 ( -1.961 -0.054 1.782) 2.650 3.374 ( -0.329 0.263 0.186) 0.461 3.404 ( -0.592 -2.840 -0.634) 2.970 3.478 ( -6.450 0.782 -0.295) 6.504 3.484 ( -1.041 -0.831 3.718) 3.949 3.559 ( -3.572 -1.621 -2.555) 4.681 3.565 ( 0.377 -0.019 0.938) 1.011 3.594 ( 0.350 0.162 1.020) 1.090 3.605 ( -0.456 0.638 1.106) 1.356 3.627 ( -0.229 0.644 2.297) 2.397 3.659 ( 3.726 0.054 -2.260) 4.358 3.696 ( 0.642 0.123 -0.751) 0.996 3.733 ( -2.146 0.945 -3.738) 4.413 3.782 ( -2.249 -1.535 0.042) 2.724 3.800 ( -1.208 -0.331 1.273) 1.786 3.810 ( 0.369 -2.053 0.425) 2.129 3.819 ( 0.470 -1.292 -0.766) 1.574 3.844 ( -0.574 1.553 1.921) 2.536 3.894 ( -0.599 0.368 2.969) 3.051 3.963 ( 3.134 1.404 -3.289) 4.755 3.988 ( 2.395 -0.342 -2.702) 3.627 4.008 ( 0.972 -0.903 -0.933) 1.622 4.030 ( -2.788 0.051 2.426) 3.696 4.074 ( 1.353 -0.154 -2.821) 3.132 4.094 ( 0.124 -0.563 0.866) 1.040 4.142 ( -4.181 -0.156 1.028) 4.309 4.163 ( -2.227 -0.047 1.355) 2.608 4.343 ( -0.078 0.530 0.248) 0.591 4.363 ( 0.549 -0.401 -0.399) 0.788 4.399 ( 1.347 -1.229 0.134) 1.829 4.413 ( 1.702 -1.706 -0.133) 2.414 4.729 ( -0.138 0.271 0.773) 0.831 4.755 ( 0.079 0.010 -1.426) 1.429 4.805 ( -0.086 -1.084 1.200) 1.620 4.830 ( 0.342 -1.303 -0.552) 1.456 7.068 ( -0.214 -0.220 0.037) 0.309 7.073 ( 0.111 -0.183 -0.051) 0.220 7.084 ( -0.194 -0.066 0.016) 0.205 7.094 ( 0.375 -0.138 -0.011) 0.399 7.325 ( 0.363 -0.071 -0.018) 0.371 7.327 ( 0.396 -0.324 0.058) 0.515 7.332 ( 0.239 -0.583 0.054) 0.632 7.344 ( 0.513 -1.035 -0.112) 1.161 7.623 ( -0.598 -1.154 0.213) 1.318 7.635 ( -0.198 -1.171 -0.184) 1.202 7.658 ( -1.828 -1.936 0.062) 2.663 7.665 ( -1.184 -1.672 -0.035) 2.049 7.785 ( 0.840 2.828 -0.064) 2.951 7.789 ( 0.896 2.559 -0.102) 2.713 7.853 ( 0.573 1.100 0.318) 1.280 7.867 ( 0.634 1.309 -0.270) 1.479 7.911 ( -1.673 4.545 0.905) 4.927 7.927 ( -2.224 3.961 -0.687) 4.595 8.061 ( 1.699 1.412 0.656) 2.304 8.077 ( 1.441 1.015 -0.485) 1.828 8.168 ( -1.171 -0.442 0.254) 1.278 8.176 ( -1.253 -0.443 -0.253) 1.352 8.252 ( -2.904 -0.863 0.447) 3.062 8.269 ( -2.733 -1.028 -0.327) 2.938 8.342 ( 0.394 2.746 0.889) 2.913 8.361 ( 1.471 2.134 -0.873) 2.735 8.423 ( 2.791 0.847 1.206) 3.157 8.462 ( 2.225 0.443 -1.215) 2.574 8.490 ( -1.186 -1.393 0.724) 1.968 8.513 ( 0.174 -0.708 -1.224) 1.425 8.667 ( -1.377 -0.719 0.466) 1.622 8.690 ( -1.341 -0.006 -0.479) 1.424 8.761 ( -0.387 -0.540 1.058) 1.250 8.778 ( -1.622 -1.107 -0.798) 2.120 8.824 ( -0.050 -1.454 0.717) 1.622 8.845 ( 0.937 -2.253 -0.914) 2.606 8.899 ( 1.666 5.120 0.399) 5.399 8.906 ( 1.431 5.272 -0.701) 5.507 8.955 ( -0.700 2.095 0.771) 2.340 8.970 ( -0.200 1.817 -0.439) 1.880 9.082 ( -0.390 5.928 0.887) 6.006 9.099 ( -0.346 5.866 -0.910) 5.947 9.196 ( 0.637 4.905 0.096) 4.947 9.202 ( 0.634 4.435 -0.129) 4.482 9.320 ( 0.105 -3.015 0.863) 3.137 9.341 ( -0.543 -3.889 -0.845) 4.017 9.363 ( 0.593 -2.847 0.597) 2.969 9.391 ( 0.737 -3.202 -1.040) 3.447 ======================= Grid point 30 (18/20) ======================= q-point: ( 0.00 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 1.811 10.853 4.621) 11.934 0.982 ( 1.605 3.456 3.644) 5.273 1.027 ( -1.412 5.626 3.544) 6.798 1.034 ( 0.666 8.665 -3.673) 9.435 1.084 ( -4.554 1.522 -3.985) 6.240 1.094 ( -0.837 5.280 -1.983) 5.702 1.217 ( -1.153 -6.043 3.617) 7.136 1.262 ( 0.133 1.316 1.744) 2.189 1.293 ( 0.571 -8.990 -1.175) 9.084 1.322 ( 0.907 0.320 -1.994) 2.214 1.385 ( 1.588 1.153 0.861) 2.143 1.410 ( -0.690 1.072 -1.017) 1.631 1.437 ( -1.157 -1.897 -1.065) 2.464 1.450 ( 3.990 -1.087 -2.717) 4.948 1.475 ( -2.682 -2.086 -0.298) 3.411 1.489 ( 1.950 -1.622 0.003) 2.536 1.571 ( 0.051 2.955 0.098) 2.957 1.608 ( 1.022 -0.168 -1.243) 1.617 1.654 ( -3.263 3.718 1.484) 5.164 1.686 ( 0.885 0.766 -0.154) 1.181 1.694 ( 0.549 1.794 -1.602) 2.467 1.699 ( 0.336 2.607 -0.798) 2.747 1.731 ( 1.684 0.152 0.997) 1.962 1.760 ( -1.805 -2.447 -0.782) 3.139 1.859 ( -1.351 0.966 1.549) 2.271 1.886 ( 2.657 -0.103 -0.318) 2.678 1.909 ( 0.246 -2.711 2.079) 3.426 1.936 ( -1.034 0.342 0.138) 1.098 1.949 ( 0.871 -0.121 3.003) 3.129 1.978 ( -1.266 0.417 1.427) 1.953 2.000 ( -0.963 -1.020 -0.904) 1.669 2.015 ( -0.754 -2.468 -0.505) 2.630 2.026 ( 0.828 -0.193 0.217) 0.878 2.041 ( 1.290 -1.169 -0.188) 1.750 2.090 ( -1.328 1.734 -0.056) 2.185 2.118 ( 1.771 1.900 -0.103) 2.599 2.124 ( -2.669 -0.956 0.680) 2.915 2.180 ( 1.171 -2.330 -1.522) 3.019 2.184 ( 0.750 1.397 -1.333) 2.072 2.209 ( -0.344 0.793 -1.390) 1.637 2.239 ( 2.162 0.531 -0.412) 2.264 2.251 ( -0.552 0.649 -0.127) 0.861 2.255 ( 1.541 0.588 -2.847) 3.290 2.280 ( -2.373 1.875 -1.650) 3.445 2.314 ( -0.040 1.719 0.898) 1.940 2.332 ( -0.184 -1.097 2.678) 2.900 2.358 ( -1.276 1.692 -0.353) 2.148 2.379 ( 0.382 -0.273 1.155) 1.246 2.399 ( 0.239 -1.161 -1.062) 1.591 2.418 ( 0.555 0.497 -0.013) 0.745 2.430 ( 1.030 -3.250 1.936) 3.921 2.435 ( 0.372 1.105 1.606) 1.984 2.472 ( -2.454 -3.706 -0.759) 4.509 2.500 ( -0.048 -3.632 0.751) 3.709 2.510 ( -0.141 2.820 -3.491) 4.490 2.556 ( -1.606 2.904 -1.480) 3.633 2.587 ( 0.627 -2.724 -0.211) 2.803 2.595 ( 1.020 -0.001 -1.561) 1.865 2.622 ( 0.625 -1.926 -0.142) 2.030 2.663 ( 0.353 -3.378 -1.199) 3.602 2.688 ( 2.091 2.016 1.354) 3.205 2.735 ( 0.315 0.127 2.799) 2.820 2.744 ( -0.523 -1.329 -0.872) 1.674 2.759 ( -1.693 0.277 3.503) 3.900 2.768 ( -0.717 0.690 0.151) 1.007 2.800 ( 0.740 -0.762 -0.041) 1.062 2.808 ( -0.102 -2.689 -0.347) 2.713 2.829 ( -1.618 -1.378 -1.918) 2.863 2.833 ( -0.823 -2.669 -0.830) 2.913 2.860 ( 0.812 -1.796 -1.640) 2.564 2.911 ( 0.332 1.401 3.105) 3.423 2.949 ( 1.622 0.575 0.349) 1.756 2.960 ( 1.351 1.046 -0.063) 1.710 2.970 ( -1.002 1.153 -0.330) 1.563 3.003 ( 2.340 -2.457 0.274) 3.404 3.007 ( -1.061 -0.969 0.326) 1.474 3.088 ( -0.866 0.907 2.841) 3.106 3.113 ( 0.056 -1.102 2.745) 2.958 3.120 ( 1.684 1.728 0.233) 2.424 3.140 ( -2.985 1.054 -0.625) 3.227 3.205 ( 1.251 -0.022 1.538) 1.983 3.224 ( 0.185 -0.635 1.593) 1.725 3.252 ( -3.281 2.282 0.448) 4.022 3.290 ( -2.213 -0.024 -1.882) 2.905 3.292 ( -6.542 0.737 -0.888) 6.643 3.314 ( -3.064 -1.635 0.883) 3.583 3.364 ( 3.840 1.656 -3.121) 5.218 3.378 ( 3.650 1.586 1.767) 4.354 3.404 ( 4.825 -1.186 -3.115) 5.864 3.449 ( 1.770 -2.559 -2.251) 3.840 3.502 ( -0.861 -2.541 -1.524) 3.085 3.514 ( 0.646 -1.820 -1.631) 2.528 3.607 ( 0.479 1.628 0.816) 1.883 3.615 ( 2.910 0.547 0.748) 3.054 3.652 ( -0.546 1.437 0.023) 1.537 3.678 ( -1.788 -1.100 -1.309) 2.474 3.693 ( -0.538 -0.330 -0.302) 0.700 3.708 ( 1.554 -1.096 -1.150) 2.223 3.723 ( -1.123 -0.658 -0.274) 1.330 3.729 ( -0.546 -0.990 -0.674) 1.316 3.852 ( 3.747 0.893 0.525) 3.888 3.863 ( 3.280 0.044 -0.205) 3.286 3.876 ( -0.671 0.795 0.369) 1.104 3.887 ( -1.394 0.008 -0.281) 1.422 3.950 ( -2.643 1.076 4.330) 5.186 3.971 ( -2.704 -0.700 3.465) 4.450 4.000 ( -4.789 0.513 3.938) 6.222 4.024 ( -2.938 -1.468 2.645) 4.217 4.056 ( 1.646 1.054 -2.750) 3.374 4.076 ( 3.068 -0.472 -2.836) 4.204 4.092 ( 0.110 0.379 -0.886) 0.970 4.121 ( 2.276 -1.731 -2.340) 3.695 4.368 ( 0.044 0.805 0.563) 0.984 4.381 ( 0.306 0.046 -0.538) 0.620 4.396 ( -0.314 -0.556 0.305) 0.708 4.407 ( 0.043 -1.087 -0.623) 1.253 4.743 ( 0.068 0.910 0.525) 1.053 4.755 ( -0.147 -0.075 -0.655) 0.675 4.795 ( 0.211 -0.280 0.594) 0.690 4.806 ( -0.150 -1.156 -0.481) 1.261 7.072 ( -0.035 0.370 0.090) 0.382 7.074 ( 0.061 0.170 -0.122) 0.219 7.083 ( -0.079 -0.229 0.123) 0.271 7.085 ( 0.052 -0.467 -0.103) 0.481 7.328 ( 0.019 0.199 0.153) 0.252 7.332 ( 0.006 0.015 -0.173) 0.173 7.335 ( 0.213 -0.391 0.037) 0.447 7.336 ( -0.226 -0.362 -0.070) 0.433 7.603 ( 0.280 -0.325 -0.001) 0.429 7.605 ( -0.065 -0.462 -0.174) 0.498 7.618 ( -0.018 -0.376 0.224) 0.438 7.621 ( -0.207 -0.633 -0.043) 0.667 7.861 ( 0.331 1.326 0.041) 1.368 7.863 ( -0.592 1.019 -0.185) 1.192 7.874 ( 0.114 0.981 0.213) 1.011 7.876 ( 0.173 0.693 -0.018) 0.715 7.977 ( -0.372 4.040 0.249) 4.065 7.982 ( 0.311 3.892 -0.215) 3.911 8.048 ( -0.203 -2.800 0.285) 2.821 8.053 ( 0.139 -2.800 -0.188) 2.809 8.186 ( 0.082 0.625 0.189) 0.658 8.189 ( -0.596 0.709 -0.056) 0.928 8.195 ( 0.930 0.418 0.400) 1.095 8.204 ( -0.374 -0.005 -0.426) 0.567 8.397 ( -0.124 0.118 0.589) 0.614 8.406 ( 0.222 -0.829 0.017) 0.859 8.419 ( -0.221 -0.644 0.014) 0.681 8.428 ( 0.162 -1.358 -0.569) 1.481 8.536 ( 0.741 4.230 2.584) 5.012 8.592 ( -1.742 2.145 -2.067) 3.451 8.620 ( 1.749 -1.072 1.036) 2.298 8.653 ( -0.761 -0.963 -1.472) 1.917 8.751 ( -0.016 -1.343 0.279) 1.372 8.754 ( -0.189 -1.052 0.013) 1.069 8.765 ( 0.040 -1.050 0.315) 1.097 8.779 ( 0.248 -2.613 -0.924) 2.782 8.982 ( 0.104 1.714 0.568) 1.809 8.990 ( -0.467 1.482 0.196) 1.566 9.001 ( 0.016 1.901 0.214) 1.913 9.011 ( 0.352 1.091 -0.422) 1.222 9.146 ( -0.358 2.980 1.290) 3.267 9.175 ( 0.375 3.011 -1.369) 3.329 9.209 ( -0.237 -3.522 1.238) 3.741 9.239 ( 0.137 -3.552 -1.433) 3.832 9.318 ( 0.010 3.517 0.495) 3.551 9.330 ( 0.034 3.864 -0.658) 3.920 9.361 ( -0.013 -0.742 0.728) 1.040 9.378 ( -0.009 -1.139 -0.831) 1.410 ======================= Grid point 31 (19/20) ======================= q-point: ( 0.33 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 0.492 7.652 -0.350) 7.675 0.999 ( -0.083 4.755 -0.799) 4.822 1.013 ( 1.865 7.694 -1.456) 8.050 1.034 ( 0.368 4.474 2.109) 4.959 1.124 ( 3.029 0.541 2.995) 4.294 1.185 ( 5.710 0.315 0.371) 5.731 1.226 ( 1.991 0.421 0.915) 2.231 1.276 ( 0.933 0.561 -2.090) 2.357 1.323 ( -1.393 1.551 0.287) 2.104 1.330 ( -1.009 0.707 -2.085) 2.422 1.347 ( 0.949 2.308 0.350) 2.520 1.409 ( -1.415 2.130 -0.307) 2.575 1.419 ( 0.903 -1.638 -0.227) 1.884 1.465 ( 1.876 -3.818 -0.013) 4.254 1.491 ( -2.519 -3.724 2.077) 4.953 1.504 ( 0.179 -1.249 -1.476) 1.941 1.539 ( -1.501 2.731 -2.544) 4.023 1.584 ( -2.543 0.401 0.723) 2.674 1.593 ( -0.302 0.458 -0.775) 0.949 1.615 ( -5.967 -1.046 0.016) 6.058 1.760 ( 4.911 2.358 -0.334) 5.458 1.791 ( 2.972 0.193 -1.733) 3.446 1.815 ( 5.214 -0.824 1.019) 5.376 1.830 ( 2.912 1.158 1.801) 3.615 1.858 ( 3.829 -2.576 0.292) 4.624 1.908 ( -0.352 -1.395 1.780) 2.289 1.923 ( -0.175 -0.889 -0.725) 1.161 1.928 ( -0.326 -2.451 1.777) 3.045 1.959 ( 1.056 1.067 1.650) 2.231 1.990 ( 3.447 1.936 0.795) 4.032 2.001 ( 1.621 -3.458 -1.678) 4.171 2.021 ( 1.561 -0.528 0.493) 1.720 2.041 ( 0.692 -0.235 1.543) 1.708 2.061 ( 0.287 -1.172 -0.367) 1.261 2.089 ( 0.092 2.457 -0.112) 2.462 2.102 ( -1.351 2.535 -0.124) 2.875 2.111 ( -0.851 0.610 1.496) 1.826 2.143 ( -3.484 -1.020 0.096) 3.631 2.200 ( -4.300 0.108 -0.542) 4.335 2.208 ( -0.442 0.881 -1.828) 2.077 2.227 ( -2.271 1.862 -0.138) 2.940 2.242 ( -1.731 -0.365 0.707) 1.905 2.246 ( -0.050 -0.009 0.232) 0.238 2.269 ( -1.541 -2.349 -2.835) 3.991 2.273 ( -0.271 2.053 1.081) 2.336 2.297 ( -0.565 -0.274 -1.085) 1.253 2.325 ( -0.345 0.337 -1.297) 1.383 2.360 ( -0.622 -0.415 0.626) 0.975 2.377 ( -4.377 -1.346 1.241) 4.744 2.405 ( 1.286 0.586 0.226) 1.431 2.438 ( -0.356 -5.049 1.895) 5.405 2.453 ( 0.749 -0.864 0.292) 1.180 2.463 ( 1.689 1.467 -0.159) 2.243 2.482 ( 0.505 -0.153 -1.948) 2.018 2.534 ( 1.985 1.532 -2.342) 3.431 2.550 ( -0.169 -0.497 -0.688) 0.865 2.563 ( -2.561 -0.188 -0.609) 2.639 2.608 ( 1.529 -2.503 -0.633) 3.000 2.640 ( -1.458 -1.116 -1.300) 2.250 2.656 ( 0.907 -1.463 0.731) 1.870 2.676 ( -0.627 0.139 -1.517) 1.648 2.704 ( -3.422 -0.654 0.810) 3.577 2.725 ( -0.273 2.989 -0.736) 3.090 2.740 ( 0.439 0.908 0.922) 1.366 2.759 ( -2.989 2.354 -1.422) 4.062 2.780 ( 1.692 -1.541 1.695) 2.847 2.806 ( -0.597 -1.748 0.289) 1.869 2.834 ( 0.252 -3.981 0.863) 4.081 2.861 ( -0.832 1.963 -1.279) 2.486 2.865 ( -0.058 0.551 1.798) 1.882 2.884 ( -1.648 2.843 1.638) 3.672 2.919 ( -0.201 1.635 1.396) 2.159 2.953 ( -0.971 -1.788 -1.001) 2.267 2.974 ( -1.219 -1.868 -0.790) 2.367 2.998 ( -2.414 -1.562 0.682) 2.955 3.010 ( -0.754 1.093 -0.322) 1.367 3.022 ( 1.366 -1.342 -1.086) 2.202 3.076 ( -4.220 3.409 -1.650) 5.670 3.095 ( 0.719 0.024 0.200) 0.747 3.126 ( 0.536 0.102 0.500) 0.740 3.141 ( -0.444 -3.097 -0.116) 3.131 3.190 ( -2.122 -2.835 -0.419) 3.566 3.219 ( -1.272 0.026 -0.369) 1.325 3.235 ( -0.607 -0.482 -1.661) 1.833 3.285 ( 2.106 -1.017 2.294) 3.276 3.306 ( 2.221 -2.510 2.741) 4.330 3.420 ( -1.677 0.792 1.475) 2.369 3.436 ( -0.523 -0.420 1.557) 1.695 3.486 ( 1.903 1.416 1.288) 2.699 3.511 ( 2.370 0.412 -0.591) 2.477 3.525 ( 4.780 -0.519 -2.009) 5.211 3.555 ( 1.305 -2.090 -1.262) 2.768 3.615 ( -0.371 1.234 -0.017) 1.289 3.625 ( -3.160 0.122 0.522) 3.205 3.660 ( -1.439 1.207 -2.867) 3.428 3.675 ( 0.683 0.863 -0.499) 1.209 3.690 ( -0.330 -0.417 -0.035) 0.533 3.718 ( 1.440 -2.877 1.738) 3.656 3.753 ( 2.540 0.509 -1.654) 3.073 3.763 ( 2.148 -0.408 -0.096) 2.189 3.826 ( -1.983 0.588 -2.446) 3.203 3.846 ( -1.656 -0.976 -2.446) 3.111 3.878 ( 0.482 0.516 2.558) 2.654 3.885 ( -0.280 -0.364 3.814) 3.842 3.928 ( -0.925 0.363 0.856) 1.312 3.940 ( -2.369 -0.490 2.053) 3.173 3.974 ( 3.269 1.140 -0.543) 3.504 3.997 ( 1.820 -1.223 -0.608) 2.275 4.100 ( 1.649 0.680 -0.741) 1.932 4.104 ( 0.503 0.370 -0.133) 0.639 4.155 ( 2.758 0.357 -0.144) 2.785 4.172 ( 1.347 -1.042 -0.155) 1.710 4.355 ( -0.878 0.586 0.251) 1.085 4.368 ( -1.070 0.310 -0.666) 1.298 4.372 ( -1.033 -0.809 0.497) 1.403 4.386 ( -1.396 -1.061 -0.312) 1.781 4.740 ( -0.188 0.637 0.533) 0.851 4.750 ( -0.174 -0.167 -0.510) 0.564 4.795 ( -0.171 -0.358 0.460) 0.608 4.802 ( -0.084 -0.928 -0.462) 1.040 7.066 ( -0.167 0.132 0.074) 0.225 7.070 ( -0.351 -0.280 -0.066) 0.454 7.084 ( 0.310 0.244 0.054) 0.398 7.090 ( 0.032 -0.297 -0.077) 0.309 7.322 ( -0.342 0.054 0.010) 0.346 7.325 ( -0.500 -0.165 -0.161) 0.551 7.327 ( -0.136 -0.028 -0.045) 0.146 7.331 ( -0.403 -0.308 0.141) 0.527 7.612 ( 0.519 -0.228 -0.219) 0.608 7.616 ( 0.185 -0.584 -0.251) 0.662 7.630 ( 1.106 -0.672 0.237) 1.315 7.635 ( 0.696 -0.924 0.263) 1.186 7.833 ( -1.004 1.847 -0.115) 2.105 7.834 ( -1.309 1.869 0.036) 2.282 7.864 ( -0.479 -0.513 -0.120) 0.712 7.865 ( -0.963 -0.600 0.267) 1.166 8.000 ( 1.498 4.094 0.272) 4.368 8.012 ( 1.466 3.930 -0.200) 4.200 8.063 ( 0.652 -1.634 0.389) 1.802 8.072 ( 0.633 -1.760 -0.156) 1.877 8.177 ( -0.028 1.486 0.084) 1.489 8.181 ( -0.105 1.590 -0.078) 1.595 8.222 ( 0.986 -2.528 0.009) 2.713 8.226 ( 1.046 -2.457 -0.030) 2.670 8.384 ( -0.166 2.179 0.711) 2.298 8.406 ( -0.098 1.958 -0.753) 2.100 8.434 ( 0.881 -1.881 0.789) 2.221 8.454 ( 0.897 -1.666 -0.688) 2.013 8.510 ( -1.843 4.143 1.835) 4.892 8.532 ( -1.806 3.696 -1.605) 4.416 8.615 ( -1.616 -4.762 1.198) 5.170 8.626 ( -1.143 -4.375 -1.261) 4.694 8.766 ( 1.930 1.262 0.340) 2.330 8.785 ( 1.657 0.379 -0.181) 1.709 8.799 ( 1.891 -0.930 -0.189) 2.116 8.811 ( 0.738 -1.264 -0.316) 1.497 8.966 ( -1.175 1.653 0.665) 2.134 8.968 ( -0.669 1.343 0.124) 1.506 8.990 ( -0.648 1.385 0.010) 1.529 9.001 ( -1.024 0.593 -0.409) 1.252 9.177 ( 2.481 3.872 0.955) 4.696 9.206 ( 2.003 3.933 -1.049) 4.537 9.238 ( 2.395 -2.431 1.126) 3.594 9.268 ( 1.672 -1.837 -1.077) 2.707 9.290 ( -1.766 2.397 0.155) 2.981 9.297 ( -2.113 2.336 -0.416) 3.177 9.329 ( -2.389 -1.254 0.632) 2.771 9.343 ( -2.556 -1.780 -0.828) 3.224 ======================= Grid point 32 (20/20) ======================= q-point: (-0.33 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( -2.934 7.639 0.638) 8.208 0.968 ( -0.752 4.425 0.910) 4.580 1.030 ( -0.038 7.745 -1.416) 7.873 1.056 ( -0.025 4.029 0.145) 4.031 1.176 ( -3.119 2.661 0.535) 4.134 1.221 ( -0.393 2.091 -0.753) 2.257 1.236 ( -0.631 0.248 -1.444) 1.596 1.262 ( -1.715 3.230 0.573) 3.702 1.285 ( -0.160 -2.472 -2.228) 3.332 1.342 ( -1.573 -2.905 -0.313) 3.318 1.361 ( -1.104 4.384 0.399) 4.538 1.400 ( 1.258 1.379 1.883) 2.651 1.411 ( -1.907 -3.261 1.181) 3.958 1.441 ( -0.807 -1.688 -0.088) 1.873 1.460 ( 0.813 -1.998 -1.005) 2.380 1.490 ( 0.271 1.225 1.025) 1.621 1.527 ( 2.888 -0.733 0.137) 2.983 1.563 ( 2.424 -1.839 0.791) 3.144 1.627 ( 3.120 0.704 -1.906) 3.723 1.639 ( 2.660 -0.653 -1.024) 2.924 1.752 ( -5.236 1.918 -0.184) 5.580 1.767 ( -3.333 0.662 0.567) 3.446 1.817 ( -4.295 0.956 0.148) 4.402 1.853 ( -4.083 -1.054 0.870) 4.305 1.871 ( -1.061 -0.263 -0.821) 1.367 1.897 ( -1.811 -0.380 1.834) 2.605 1.917 ( -0.807 -1.799 0.507) 2.036 1.946 ( -0.445 -4.781 0.732) 4.857 1.970 ( -1.399 2.020 0.517) 2.511 1.993 ( -1.118 0.258 0.637) 1.312 2.010 ( -2.494 0.628 -1.199) 2.838 2.033 ( -1.071 -1.437 0.979) 2.043 2.038 ( -0.995 0.267 -0.754) 1.277 2.053 ( -1.134 -0.547 -0.395) 1.319 2.091 ( 2.691 0.806 0.858) 2.937 2.096 ( -1.205 1.764 0.007) 2.136 2.103 ( 3.739 -0.129 2.400) 4.445 2.135 ( 2.049 -0.191 1.369) 2.471 2.169 ( 1.407 1.277 -0.133) 1.905 2.203 ( 1.307 0.605 -1.200) 1.874 2.220 ( 2.750 -1.448 -0.621) 3.169 2.235 ( 2.112 -2.313 -0.819) 3.238 2.257 ( 0.547 1.629 1.101) 2.040 2.271 ( -0.851 1.397 -1.316) 2.100 2.284 ( 0.676 -0.364 -1.421) 1.615 2.297 ( 2.707 -1.197 1.299) 3.232 2.339 ( 1.512 1.969 -1.886) 3.117 2.362 ( 3.881 -0.065 0.183) 3.886 2.370 ( -0.285 -1.188 0.121) 1.228 2.411 ( -2.341 2.291 0.574) 3.325 2.433 ( 1.276 -0.691 0.847) 1.680 2.449 ( -0.654 -0.524 0.010) 0.838 2.471 ( -0.432 -1.864 0.384) 1.951 2.501 ( -0.226 -1.793 -2.520) 3.101 2.536 ( -2.912 -0.619 -1.647) 3.403 2.545 ( 2.160 -0.753 -0.617) 2.369 2.561 ( 1.228 -1.711 -0.554) 2.178 2.598 ( -0.946 -4.008 0.572) 4.157 2.620 ( -0.662 3.980 -1.641) 4.356 2.653 ( 0.696 1.384 0.466) 1.618 2.680 ( 0.022 -0.738 -1.009) 1.251 2.698 ( 0.689 -0.766 0.321) 1.079 2.728 ( 3.402 2.521 0.496) 4.263 2.743 ( 1.242 0.621 0.560) 1.498 2.754 ( -1.123 1.451 -0.284) 1.857 2.799 ( 1.000 -2.799 1.086) 3.165 2.812 ( 0.512 0.861 0.810) 1.288 2.818 ( 1.157 -1.049 -1.129) 1.927 2.864 ( 0.251 1.163 1.317) 1.775 2.880 ( 0.600 0.320 0.035) 0.681 2.905 ( 1.309 -1.357 1.286) 2.283 2.917 ( -0.566 -2.382 -1.733) 3.000 2.929 ( -1.554 -0.690 1.687) 2.395 2.960 ( -0.082 -3.082 0.229) 3.091 2.984 ( 0.867 0.013 0.065) 0.869 3.007 ( 1.922 -1.148 -0.324) 2.262 3.037 ( 0.960 1.778 -0.966) 2.239 3.069 ( 2.245 2.939 0.049) 3.699 3.113 ( 0.620 0.685 -1.001) 1.362 3.136 ( 2.477 1.394 -1.939) 3.441 3.167 ( -0.207 -4.159 -1.071) 4.299 3.202 ( -0.179 1.192 0.454) 1.288 3.210 ( 5.335 -2.958 -2.428) 6.566 3.242 ( 1.345 -1.944 -2.473) 3.421 3.328 ( 0.671 -0.609 2.055) 2.246 3.348 ( 0.914 -0.743 0.213) 1.197 3.367 ( -1.967 1.527 5.001) 5.587 3.397 ( -2.183 -0.654 2.977) 3.749 3.479 ( -2.721 0.679 0.482) 2.846 3.489 ( -6.295 0.170 -0.118) 6.299 3.531 ( -2.100 -0.464 -1.314) 2.520 3.549 ( -1.943 -1.370 0.526) 2.435 3.590 ( 0.016 0.194 -0.060) 0.203 3.608 ( 0.197 -1.053 1.625) 1.947 3.641 ( -0.059 1.316 -0.099) 1.321 3.675 ( 0.500 -1.617 -2.329) 2.879 3.705 ( 2.748 3.179 1.785) 4.566 3.748 ( -1.320 0.157 -1.808) 2.244 3.760 ( -3.176 -0.281 -1.877) 3.700 3.771 ( 0.362 -2.036 1.063) 2.325 3.783 ( -2.409 -0.201 -0.397) 2.450 3.796 ( 0.291 -1.219 0.900) 1.543 3.874 ( 0.206 1.241 1.838) 2.228 3.893 ( 0.557 -0.556 2.643) 2.757 3.977 ( 4.106 0.048 -2.466) 4.790 3.978 ( 3.518 -0.022 -2.528) 4.332 4.015 ( 0.701 0.966 -1.516) 1.930 4.032 ( -0.560 -0.442 -1.380) 1.554 4.073 ( -1.880 0.361 0.575) 1.998 4.085 ( -2.886 -0.497 1.196) 3.164 4.144 ( -3.770 0.422 0.656) 3.850 4.156 ( -2.994 -0.623 0.916) 3.193 4.354 ( 0.689 0.567 0.330) 0.951 4.360 ( 1.020 0.030 -0.043) 1.022 4.380 ( 1.123 -0.549 -0.093) 1.253 4.385 ( 1.477 -0.998 -0.331) 1.813 4.739 ( 0.112 0.720 0.457) 0.860 4.752 ( 0.329 -0.426 -0.522) 0.750 4.791 ( -0.047 -0.001 0.439) 0.441 4.805 ( 0.241 -1.119 -0.376) 1.204 7.066 ( 0.163 0.085 0.062) 0.194 7.069 ( 0.324 -0.175 -0.031) 0.370 7.085 ( -0.285 0.152 0.015) 0.323 7.090 ( -0.026 -0.263 -0.060) 0.271 7.322 ( 0.275 -0.017 0.015) 0.276 7.324 ( 0.466 -0.133 -0.033) 0.486 7.327 ( 0.188 0.070 -0.045) 0.206 7.332 ( 0.442 -0.365 0.018) 0.574 7.609 ( -0.587 -0.170 -0.043) 0.612 7.616 ( -0.369 -0.716 -0.192) 0.828 7.632 ( -0.913 -0.559 0.164) 1.083 7.637 ( -0.627 -0.975 0.089) 1.163 7.833 ( 1.173 1.712 -0.031) 2.075 7.836 ( 1.224 2.063 -0.138) 2.402 7.858 ( 0.578 -0.403 0.275) 0.756 7.870 ( 0.781 -0.798 -0.056) 1.118 8.003 ( -1.415 4.197 0.219) 4.434 8.010 ( -1.512 3.883 -0.169) 4.170 8.065 ( -0.529 -1.492 0.352) 1.622 8.071 ( -0.697 -1.879 -0.198) 2.014 8.178 ( -0.041 1.266 0.078) 1.269 8.181 ( 0.190 1.740 -0.062) 1.751 8.218 ( -1.270 -2.300 0.182) 2.634 8.229 ( -0.819 -2.636 -0.130) 2.764 8.387 ( 0.240 2.141 0.790) 2.294 8.403 ( -0.044 2.190 -0.832) 2.343 8.435 ( -0.749 -1.965 0.877) 2.279 8.451 ( -0.981 -1.866 -0.723) 2.229 8.498 ( 1.114 4.252 1.403) 4.614 8.548 ( 2.801 4.036 -1.421) 5.114 8.600 ( 0.634 -5.126 1.036) 5.268 8.638 ( 1.821 -4.341 -0.829) 4.780 8.776 ( -2.458 0.978 -0.115) 2.648 8.777 ( -1.254 1.292 0.167) 1.808 8.798 ( -1.375 -1.200 -0.222) 1.838 8.809 ( -1.169 -1.634 -0.110) 2.012 8.965 ( 1.061 1.864 0.336) 2.171 8.980 ( 1.111 0.903 -0.152) 1.440 8.986 ( 0.559 1.428 0.457) 1.600 8.995 ( 0.762 0.744 -0.305) 1.108 9.183 ( -2.254 3.787 1.108) 4.545 9.200 ( -2.257 3.878 -1.169) 4.637 9.243 ( -2.185 -2.177 1.111) 3.278 9.266 ( -2.044 -2.314 -1.270) 3.339 9.287 ( 2.133 2.504 0.223) 3.296 9.298 ( 1.932 2.649 -0.343) 3.297 9.327 ( 2.588 -1.279 0.549) 2.939 9.345 ( 2.426 -1.816 -0.765) 3.126 =================== 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 3/10584 10.0 90.128 82.997 61.027 0.000 -0.773 0.000 3/10584 20.0 16.419 15.058 9.651 0.000 -0.170 0.000 3/10584 30.0 6.883 6.190 3.604 0.000 -0.071 0.000 3/10584 40.0 4.131 3.656 2.030 0.000 -0.044 0.000 3/10584 50.0 2.940 2.574 1.398 0.000 -0.034 0.000 3/10584 60.0 2.293 1.995 1.071 0.000 -0.029 0.000 3/10584 70.0 1.889 1.639 0.873 0.000 -0.026 0.000 3/10584 80.0 1.613 1.400 0.740 0.000 -0.023 0.000 3/10584 90.0 1.411 1.228 0.644 0.000 -0.021 0.000 3/10584 100.0 1.257 1.097 0.572 0.000 -0.020 0.000 3/10584 110.0 1.136 0.994 0.515 0.000 -0.018 0.000 3/10584 120.0 1.036 0.911 0.468 0.000 -0.017 0.000 3/10584 130.0 0.954 0.841 0.430 0.000 -0.016 0.000 3/10584 140.0 0.884 0.782 0.398 0.000 -0.015 0.000 3/10584 150.0 0.824 0.731 0.370 0.000 -0.014 0.000 3/10584 160.0 0.772 0.687 0.346 0.000 -0.013 0.000 3/10584 170.0 0.726 0.648 0.325 0.000 -0.012 0.000 3/10584 180.0 0.685 0.613 0.307 0.000 -0.012 0.000 3/10584 190.0 0.649 0.582 0.290 0.000 -0.011 0.000 3/10584 200.0 0.617 0.554 0.275 0.000 -0.011 0.000 3/10584 210.0 0.587 0.528 0.262 0.000 -0.010 0.000 3/10584 220.0 0.561 0.505 0.250 0.000 -0.010 0.000 3/10584 230.0 0.536 0.484 0.239 0.000 -0.009 0.000 3/10584 240.0 0.514 0.464 0.229 0.000 -0.009 0.000 3/10584 250.0 0.493 0.446 0.220 0.000 -0.009 0.000 3/10584 260.0 0.475 0.430 0.211 0.000 -0.008 0.000 3/10584 270.0 0.457 0.414 0.203 0.000 -0.008 0.000 3/10584 280.0 0.441 0.400 0.196 0.000 -0.008 0.000 3/10584 290.0 0.426 0.387 0.189 0.000 -0.008 0.000 3/10584 300.0 0.411 0.374 0.183 0.000 -0.007 0.000 3/10584 310.0 0.398 0.362 0.177 0.000 -0.007 0.000 3/10584 320.0 0.386 0.351 0.171 0.000 -0.007 0.000 3/10584 330.0 0.374 0.341 0.166 0.000 -0.007 0.000 3/10584 340.0 0.363 0.331 0.161 0.000 -0.007 0.000 3/10584 350.0 0.353 0.322 0.157 0.000 -0.006 0.000 3/10584 360.0 0.343 0.313 0.152 0.000 -0.006 0.000 3/10584 370.0 0.334 0.305 0.148 0.000 -0.006 0.000 3/10584 380.0 0.325 0.297 0.144 0.000 -0.006 0.000 3/10584 390.0 0.317 0.289 0.141 0.000 -0.006 0.000 3/10584 400.0 0.309 0.282 0.137 0.000 -0.006 0.000 3/10584 410.0 0.301 0.275 0.134 0.000 -0.005 0.000 3/10584 420.0 0.294 0.269 0.130 0.000 -0.005 0.000 3/10584 430.0 0.287 0.263 0.127 0.000 -0.005 0.000 3/10584 440.0 0.281 0.257 0.125 0.000 -0.005 0.000 3/10584 450.0 0.275 0.251 0.122 0.000 -0.005 0.000 3/10584 460.0 0.269 0.246 0.119 0.000 -0.005 0.000 3/10584 470.0 0.263 0.241 0.117 0.000 -0.005 0.000 3/10584 480.0 0.258 0.236 0.114 0.000 -0.005 0.000 3/10584 490.0 0.252 0.231 0.112 0.000 -0.005 0.000 3/10584 500.0 0.247 0.226 0.110 0.000 -0.004 0.000 3/10584 510.0 0.242 0.222 0.107 0.000 -0.004 0.000 3/10584 520.0 0.238 0.218 0.105 0.000 -0.004 0.000 3/10584 530.0 0.233 0.214 0.103 0.000 -0.004 0.000 3/10584 540.0 0.229 0.210 0.101 0.000 -0.004 0.000 3/10584 550.0 0.225 0.206 0.100 0.000 -0.004 0.000 3/10584 560.0 0.221 0.202 0.098 0.000 -0.004 0.000 3/10584 570.0 0.217 0.199 0.096 0.000 -0.004 0.000 3/10584 580.0 0.213 0.195 0.094 0.000 -0.004 0.000 3/10584 590.0 0.210 0.192 0.093 0.000 -0.004 0.000 3/10584 600.0 0.206 0.189 0.091 0.000 -0.004 0.000 3/10584 610.0 0.203 0.186 0.090 0.000 -0.004 0.000 3/10584 620.0 0.200 0.183 0.088 0.000 -0.004 0.000 3/10584 630.0 0.196 0.180 0.087 0.000 -0.004 0.000 3/10584 640.0 0.193 0.177 0.086 0.000 -0.003 0.000 3/10584 650.0 0.190 0.175 0.084 0.000 -0.003 0.000 3/10584 660.0 0.187 0.172 0.083 0.000 -0.003 0.000 3/10584 670.0 0.185 0.169 0.082 0.000 -0.003 0.000 3/10584 680.0 0.182 0.167 0.081 0.000 -0.003 0.000 3/10584 690.0 0.179 0.164 0.079 0.000 -0.003 0.000 3/10584 700.0 0.177 0.162 0.078 0.000 -0.003 0.000 3/10584 710.0 0.174 0.160 0.077 0.000 -0.003 0.000 3/10584 720.0 0.172 0.158 0.076 0.000 -0.003 0.000 3/10584 730.0 0.170 0.156 0.075 0.000 -0.003 0.000 3/10584 740.0 0.167 0.153 0.074 0.000 -0.003 0.000 3/10584 750.0 0.165 0.151 0.073 0.000 -0.003 0.000 3/10584 760.0 0.163 0.149 0.072 0.000 -0.003 0.000 3/10584 770.0 0.161 0.147 0.071 0.000 -0.003 0.000 3/10584 780.0 0.159 0.146 0.070 0.000 -0.003 0.000 3/10584 790.0 0.157 0.144 0.069 0.000 -0.003 0.000 3/10584 800.0 0.155 0.142 0.068 0.000 -0.003 0.000 3/10584 810.0 0.153 0.140 0.068 0.000 -0.003 0.000 3/10584 820.0 0.151 0.139 0.067 0.000 -0.003 0.000 3/10584 830.0 0.149 0.137 0.066 0.000 -0.003 0.000 3/10584 840.0 0.147 0.135 0.065 0.000 -0.003 0.000 3/10584 850.0 0.146 0.134 0.064 0.000 -0.003 0.000 3/10584 860.0 0.144 0.132 0.064 0.000 -0.003 0.000 3/10584 870.0 0.142 0.131 0.063 0.000 -0.003 0.000 3/10584 880.0 0.141 0.129 0.062 0.000 -0.003 0.000 3/10584 890.0 0.139 0.128 0.062 0.000 -0.003 0.000 3/10584 900.0 0.138 0.126 0.061 0.000 -0.002 0.000 3/10584 910.0 0.136 0.125 0.060 0.000 -0.002 0.000 3/10584 920.0 0.135 0.124 0.060 0.000 -0.002 0.000 3/10584 930.0 0.133 0.122 0.059 0.000 -0.002 0.000 3/10584 940.0 0.132 0.121 0.058 0.000 -0.002 0.000 3/10584 950.0 0.130 0.120 0.058 0.000 -0.002 0.000 3/10584 960.0 0.129 0.118 0.057 0.000 -0.002 0.000 3/10584 970.0 0.128 0.117 0.056 0.000 -0.002 0.000 3/10584 980.0 0.126 0.116 0.056 0.000 -0.002 0.000 3/10584 990.0 0.125 0.115 0.055 0.000 -0.002 0.000 3/10584 1000.0 0.124 0.114 0.055 0.000 -0.002 0.000 3/10584 Thermal conductivity related properties were written into "kappa-m373.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:01:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|