----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:32:49]------------------------- 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 14.201418400002137 0.000000000000000 0.000000000000000 b 0.000000000000000 7.103060080000000 0.000000000000000 c -0.059679487868809 0.000000000000000 15.291352287265907 Atomic positions (fractional): *1 Na 0.43968082468530 0.06069742649407 0.89857328358257 22.990 2 Na 0.43968082468530 0.43930257350593 0.39857328358257 22.990 3 Na 0.56031917531470 0.93930257350594 0.10142671641743 22.990 4 Na 0.56031917531470 0.56069742649406 0.60142671641743 22.990 *5 Na 0.92320451815191 0.03976684258903 0.61475292924263 22.990 6 Na 0.07679548184809 0.53976684258903 0.88524707075737 22.990 7 Na 0.07679548184809 0.96023315741097 0.38524707075737 22.990 8 Na 0.92320451815191 0.46023315741097 0.11475292924263 22.990 *9 Na 0.65019792352047 0.06071983029404 0.52339759491190 22.990 10 Na 0.34980207647953 0.56071983029404 0.97660240508810 22.990 11 Na 0.34980207647953 0.93928016970596 0.47660240508810 22.990 12 Na 0.65019792352047 0.43928016970596 0.02339759491190 22.990 *13 Na 0.13560969732713 0.46243779832187 0.48710069416143 22.990 14 Na 0.86439030267286 0.96243779832187 0.01289930583857 22.990 15 Na 0.86439030267286 0.53756220167813 0.51289930583857 22.990 16 Na 0.13560969732713 0.03756220167813 0.98710069416143 22.990 *17 Al 0.68686111764162 0.71327421854337 0.84214470871580 26.982 *18 Al 0.40690968670547 0.76872112783279 0.23884338049142 26.982 19 Al 0.40690968670547 0.73127887216721 0.73884338049142 26.982 20 Al 0.59309031329453 0.23127887216721 0.76115661950858 26.982 *21 Al 0.81343209188160 0.26046540098229 0.33406393901917 26.982 22 Al 0.18656790811840 0.76046540098229 0.16593606098083 26.982 23 Al 0.18656790811840 0.73953459901771 0.66593606098083 26.982 24 Al 0.81343209188160 0.23953459901771 0.83406393901917 26.982 *25 Al 0.09590180301058 0.28462277114754 0.22740439500111 26.982 26 Al 0.90409819698942 0.78462277114754 0.27259560499889 26.982 27 Al 0.90409819698942 0.71537722885246 0.77259560499889 26.982 28 Al 0.09590180301058 0.21537722885246 0.72740439500111 26.982 29 Al 0.31313888235838 0.21327421854337 0.65785529128420 26.982 30 Al 0.68686111764162 0.78672578145663 0.34214470871580 26.982 31 Al 0.31313888235838 0.28672578145663 0.15785529128420 26.982 32 Al 0.59309031329453 0.26872112783279 0.26115661950858 26.982 *33 Sb 0.84275342393602 0.55697707106795 0.92267676331406 121.760 *34 Sb 0.02490305305008 0.53881871937404 0.66579686904622 121.760 35 Sb 0.02490305305008 0.96118128062596 0.16579686904622 121.760 36 Sb 0.97509694694992 0.46118128062596 0.33420313095378 121.760 37 Sb 0.97509694694992 0.03881871937404 0.83420313095378 121.760 38 Sb 0.15724657606398 0.05697707106795 0.57732323668594 121.760 39 Sb 0.15724657606398 0.44302292893205 0.07732323668594 121.760 40 Sb 0.84275342393602 0.94302292893205 0.42267676331406 121.760 *41 Sb 0.66231542567402 0.05803531891669 0.90672757431291 121.760 42 Sb 0.33768457432598 0.55803531891669 0.59327242568709 121.760 43 Sb 0.33768457432598 0.94196468108331 0.09327242568709 121.760 44 Sb 0.66231542567402 0.44196468108331 0.40672757431291 121.760 *45 Sb 0.75203156420901 0.16941856712011 0.17092218465211 121.760 46 Sb 0.24796843579099 0.66941856712011 0.32907781534789 121.760 47 Sb 0.24796843579099 0.83058143287989 0.82907781534789 121.760 48 Sb 0.75203156420901 0.33058143287989 0.67092218465211 121.760 *49 Sb 0.52022848397270 0.52769315782059 0.84555289545503 121.760 50 Sb 0.47977151602730 0.02769315782059 0.65444710454497 121.760 51 Sb 0.47977151602730 0.47230684217941 0.15444710454497 121.760 52 Sb 0.52022848397270 0.97230684217941 0.34555289545503 121.760 *53 Sb 0.74493500421434 0.75922215976275 0.17632886818457 121.760 54 Sb 0.25506499578566 0.25922215976275 0.32367113181543 121.760 55 Sb 0.25506499578566 0.24077784023725 0.82367113181543 121.760 56 Sb 0.74493500421434 0.74077784023725 0.67632886818457 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.201418400002137 0.000000000000000 0.000000000000000 b 0.000000000000000 7.103060080000000 0.000000000000000 c -0.059679487868809 0.000000000000000 15.291352287265907 Atomic positions (fractional): *1 Na 0.43968082468530 0.06069742649407 0.89857328358257 22.990 > 1 2 Na 0.43968082468530 0.43930257350593 0.39857328358257 22.990 > 2 3 Na 0.56031917531470 0.93930257350594 0.10142671641743 22.990 > 3 4 Na 0.56031917531470 0.56069742649406 0.60142671641743 22.990 > 4 *5 Na 0.92320451815191 0.03976684258903 0.61475292924263 22.990 > 5 6 Na 0.07679548184809 0.53976684258903 0.88524707075737 22.990 > 6 7 Na 0.07679548184809 0.96023315741097 0.38524707075737 22.990 > 7 8 Na 0.92320451815191 0.46023315741097 0.11475292924263 22.990 > 8 *9 Na 0.65019792352047 0.06071983029404 0.52339759491190 22.990 > 9 10 Na 0.34980207647953 0.56071983029404 0.97660240508810 22.990 > 10 11 Na 0.34980207647953 0.93928016970596 0.47660240508810 22.990 > 11 12 Na 0.65019792352047 0.43928016970596 0.02339759491190 22.990 > 12 *13 Na 0.13560969732713 0.46243779832187 0.48710069416143 22.990 > 13 14 Na 0.86439030267286 0.96243779832187 0.01289930583857 22.990 > 14 15 Na 0.86439030267286 0.53756220167813 0.51289930583857 22.990 > 15 16 Na 0.13560969732713 0.03756220167813 0.98710069416143 22.990 > 16 *17 Al 0.68686111764162 0.71327421854337 0.84214470871580 26.982 > 17 *18 Al 0.40690968670547 0.76872112783279 0.23884338049142 26.982 > 18 19 Al 0.40690968670547 0.73127887216721 0.73884338049142 26.982 > 19 20 Al 0.59309031329453 0.23127887216721 0.76115661950858 26.982 > 20 *21 Al 0.81343209188160 0.26046540098229 0.33406393901917 26.982 > 21 22 Al 0.18656790811840 0.76046540098229 0.16593606098083 26.982 > 22 23 Al 0.18656790811840 0.73953459901771 0.66593606098083 26.982 > 23 24 Al 0.81343209188160 0.23953459901771 0.83406393901917 26.982 > 24 *25 Al 0.09590180301058 0.28462277114754 0.22740439500111 26.982 > 25 26 Al 0.90409819698942 0.78462277114754 0.27259560499889 26.982 > 26 27 Al 0.90409819698942 0.71537722885246 0.77259560499889 26.982 > 27 28 Al 0.09590180301058 0.21537722885246 0.72740439500111 26.982 > 28 29 Al 0.31313888235838 0.21327421854337 0.65785529128420 26.982 > 29 30 Al 0.68686111764162 0.78672578145663 0.34214470871580 26.982 > 30 31 Al 0.31313888235838 0.28672578145663 0.15785529128420 26.982 > 31 32 Al 0.59309031329453 0.26872112783279 0.26115661950858 26.982 > 32 *33 Sb 0.84275342393602 0.55697707106795 0.92267676331406 121.760 > 33 *34 Sb 0.02490305305008 0.53881871937404 0.66579686904622 121.760 > 34 35 Sb 0.02490305305008 0.96118128062596 0.16579686904622 121.760 > 35 36 Sb 0.97509694694992 0.46118128062596 0.33420313095378 121.760 > 36 37 Sb 0.97509694694992 0.03881871937404 0.83420313095378 121.760 > 37 38 Sb 0.15724657606398 0.05697707106795 0.57732323668594 121.760 > 38 39 Sb 0.15724657606398 0.44302292893205 0.07732323668594 121.760 > 39 40 Sb 0.84275342393602 0.94302292893205 0.42267676331406 121.760 > 40 *41 Sb 0.66231542567402 0.05803531891669 0.90672757431291 121.760 > 41 42 Sb 0.33768457432598 0.55803531891669 0.59327242568709 121.760 > 42 43 Sb 0.33768457432598 0.94196468108331 0.09327242568709 121.760 > 43 44 Sb 0.66231542567402 0.44196468108331 0.40672757431291 121.760 > 44 *45 Sb 0.75203156420901 0.16941856712011 0.17092218465211 121.760 > 45 46 Sb 0.24796843579099 0.66941856712011 0.32907781534789 121.760 > 46 47 Sb 0.24796843579099 0.83058143287989 0.82907781534789 121.760 > 47 48 Sb 0.75203156420901 0.33058143287989 0.67092218465211 121.760 > 48 *49 Sb 0.52022848397270 0.52769315782059 0.84555289545503 121.760 > 49 50 Sb 0.47977151602730 0.02769315782059 0.65444710454497 121.760 > 50 51 Sb 0.47977151602730 0.47230684217941 0.15444710454497 121.760 > 51 52 Sb 0.52022848397270 0.97230684217941 0.34555289545503 121.760 > 52 *53 Sb 0.74493500421434 0.75922215976275 0.17632886818457 121.760 > 53 54 Sb 0.25506499578566 0.25922215976275 0.32367113181543 121.760 > 54 55 Sb 0.25506499578566 0.24077784023725 0.82367113181543 121.760 > 55 56 Sb 0.74493500421434 0.74077784023725 0.67632886818457 121.760 > 56 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.201418400002137 0.000000000000000 0.000000000000000 b 0.000000000000000 14.206120159999999 0.000000000000000 c -0.059679487868809 0.000000000000000 15.291352287265907 Atomic positions (fractional): *1 Na 0.43968082468530 0.03034871324703 0.89857328358257 22.990 > 1 2 Na 0.43968082468530 0.53034871324703 0.89857328358257 22.990 > 1 3 Na 0.43968082468530 0.21965128675297 0.39857328358257 22.990 > 2 4 Na 0.43968082468530 0.71965128675297 0.39857328358257 22.990 > 2 5 Na 0.56031917531470 0.46965128675297 0.10142671641743 22.990 > 3 6 Na 0.56031917531470 0.96965128675297 0.10142671641743 22.990 > 3 7 Na 0.56031917531470 0.28034871324703 0.60142671641743 22.990 > 4 8 Na 0.56031917531470 0.78034871324703 0.60142671641743 22.990 > 4 *9 Na 0.92320451815191 0.01988342129451 0.61475292924263 22.990 > 5 10 Na 0.92320451815191 0.51988342129451 0.61475292924263 22.990 > 5 11 Na 0.07679548184809 0.26988342129451 0.88524707075737 22.990 > 6 12 Na 0.07679548184809 0.76988342129451 0.88524707075737 22.990 > 6 13 Na 0.07679548184809 0.48011657870549 0.38524707075737 22.990 > 7 14 Na 0.07679548184809 0.98011657870549 0.38524707075737 22.990 > 7 15 Na 0.92320451815191 0.23011657870549 0.11475292924263 22.990 > 8 16 Na 0.92320451815191 0.73011657870549 0.11475292924263 22.990 > 8 *17 Na 0.65019792352047 0.03035991514702 0.52339759491190 22.990 > 9 18 Na 0.65019792352047 0.53035991514702 0.52339759491190 22.990 > 9 19 Na 0.34980207647953 0.28035991514702 0.97660240508810 22.990 > 10 20 Na 0.34980207647953 0.78035991514702 0.97660240508810 22.990 > 10 21 Na 0.34980207647953 0.46964008485298 0.47660240508810 22.990 > 11 22 Na 0.34980207647953 0.96964008485298 0.47660240508810 22.990 > 11 23 Na 0.65019792352047 0.21964008485298 0.02339759491190 22.990 > 12 24 Na 0.65019792352047 0.71964008485298 0.02339759491190 22.990 > 12 *25 Na 0.13560969732713 0.23121889916093 0.48710069416143 22.990 > 13 26 Na 0.13560969732713 0.73121889916093 0.48710069416143 22.990 > 13 27 Na 0.86439030267286 0.48121889916093 0.01289930583857 22.990 > 14 28 Na 0.86439030267286 0.98121889916093 0.01289930583857 22.990 > 14 29 Na 0.86439030267286 0.26878110083907 0.51289930583857 22.990 > 15 30 Na 0.86439030267286 0.76878110083907 0.51289930583857 22.990 > 15 31 Na 0.13560969732713 0.01878110083907 0.98710069416143 22.990 > 16 32 Na 0.13560969732713 0.51878110083907 0.98710069416143 22.990 > 16 *33 Al 0.68686111764162 0.35663710927169 0.84214470871580 26.982 > 17 34 Al 0.68686111764162 0.85663710927169 0.84214470871580 26.982 > 17 *35 Al 0.40690968670547 0.38436056391639 0.23884338049142 26.982 > 18 36 Al 0.40690968670547 0.88436056391639 0.23884338049142 26.982 > 18 37 Al 0.40690968670547 0.36563943608361 0.73884338049142 26.982 > 19 38 Al 0.40690968670547 0.86563943608361 0.73884338049142 26.982 > 19 39 Al 0.59309031329453 0.11563943608361 0.76115661950858 26.982 > 20 40 Al 0.59309031329453 0.61563943608361 0.76115661950858 26.982 > 20 *41 Al 0.81343209188160 0.13023270049114 0.33406393901917 26.982 > 21 42 Al 0.81343209188160 0.63023270049114 0.33406393901917 26.982 > 21 43 Al 0.18656790811840 0.38023270049114 0.16593606098083 26.982 > 22 44 Al 0.18656790811840 0.88023270049114 0.16593606098083 26.982 > 22 45 Al 0.18656790811840 0.36976729950886 0.66593606098083 26.982 > 23 46 Al 0.18656790811840 0.86976729950886 0.66593606098083 26.982 > 23 47 Al 0.81343209188160 0.11976729950886 0.83406393901917 26.982 > 24 48 Al 0.81343209188160 0.61976729950886 0.83406393901917 26.982 > 24 *49 Al 0.09590180301058 0.14231138557377 0.22740439500111 26.982 > 25 50 Al 0.09590180301058 0.64231138557377 0.22740439500111 26.982 > 25 51 Al 0.90409819698942 0.39231138557377 0.27259560499889 26.982 > 26 52 Al 0.90409819698942 0.89231138557377 0.27259560499889 26.982 > 26 53 Al 0.90409819698942 0.35768861442623 0.77259560499889 26.982 > 27 54 Al 0.90409819698942 0.85768861442623 0.77259560499889 26.982 > 27 55 Al 0.09590180301058 0.10768861442623 0.72740439500111 26.982 > 28 56 Al 0.09590180301058 0.60768861442623 0.72740439500111 26.982 > 28 57 Al 0.31313888235838 0.10663710927169 0.65785529128420 26.982 > 29 58 Al 0.31313888235838 0.60663710927169 0.65785529128420 26.982 > 29 59 Al 0.68686111764162 0.39336289072831 0.34214470871580 26.982 > 30 60 Al 0.68686111764162 0.89336289072831 0.34214470871580 26.982 > 30 61 Al 0.31313888235838 0.14336289072831 0.15785529128420 26.982 > 31 62 Al 0.31313888235838 0.64336289072831 0.15785529128420 26.982 > 31 63 Al 0.59309031329453 0.13436056391639 0.26115661950858 26.982 > 32 64 Al 0.59309031329453 0.63436056391639 0.26115661950858 26.982 > 32 *65 Sb 0.84275342393602 0.27848853553397 0.92267676331406 121.760 > 33 66 Sb 0.84275342393602 0.77848853553397 0.92267676331406 121.760 > 33 *67 Sb 0.02490305305008 0.26940935968702 0.66579686904622 121.760 > 34 68 Sb 0.02490305305008 0.76940935968702 0.66579686904622 121.760 > 34 69 Sb 0.02490305305008 0.48059064031298 0.16579686904622 121.760 > 35 70 Sb 0.02490305305008 0.98059064031298 0.16579686904622 121.760 > 35 71 Sb 0.97509694694992 0.23059064031298 0.33420313095378 121.760 > 36 72 Sb 0.97509694694992 0.73059064031298 0.33420313095378 121.760 > 36 73 Sb 0.97509694694992 0.01940935968702 0.83420313095378 121.760 > 37 74 Sb 0.97509694694992 0.51940935968702 0.83420313095378 121.760 > 37 75 Sb 0.15724657606398 0.02848853553397 0.57732323668594 121.760 > 38 76 Sb 0.15724657606398 0.52848853553397 0.57732323668594 121.760 > 38 77 Sb 0.15724657606398 0.22151146446603 0.07732323668594 121.760 > 39 78 Sb 0.15724657606398 0.72151146446603 0.07732323668594 121.760 > 39 79 Sb 0.84275342393602 0.47151146446603 0.42267676331406 121.760 > 40 80 Sb 0.84275342393602 0.97151146446603 0.42267676331406 121.760 > 40 *81 Sb 0.66231542567402 0.02901765945834 0.90672757431291 121.760 > 41 82 Sb 0.66231542567402 0.52901765945835 0.90672757431291 121.760 > 41 83 Sb 0.33768457432598 0.27901765945835 0.59327242568709 121.760 > 42 84 Sb 0.33768457432598 0.77901765945835 0.59327242568709 121.760 > 42 85 Sb 0.33768457432598 0.47098234054165 0.09327242568709 121.760 > 43 86 Sb 0.33768457432598 0.97098234054165 0.09327242568709 121.760 > 43 87 Sb 0.66231542567402 0.22098234054165 0.40672757431291 121.760 > 44 88 Sb 0.66231542567402 0.72098234054165 0.40672757431291 121.760 > 44 *89 Sb 0.75203156420901 0.08470928356005 0.17092218465211 121.760 > 45 90 Sb 0.75203156420901 0.58470928356005 0.17092218465211 121.760 > 45 91 Sb 0.24796843579099 0.33470928356005 0.32907781534789 121.760 > 46 92 Sb 0.24796843579099 0.83470928356005 0.32907781534789 121.760 > 46 93 Sb 0.24796843579099 0.41529071643995 0.82907781534789 121.760 > 47 94 Sb 0.24796843579099 0.91529071643995 0.82907781534789 121.760 > 47 95 Sb 0.75203156420901 0.16529071643995 0.67092218465211 121.760 > 48 96 Sb 0.75203156420901 0.66529071643995 0.67092218465211 121.760 > 48 *97 Sb 0.52022848397270 0.26384657891029 0.84555289545503 121.760 > 49 98 Sb 0.52022848397270 0.76384657891029 0.84555289545503 121.760 > 49 99 Sb 0.47977151602730 0.01384657891029 0.65444710454497 121.760 > 50 100 Sb 0.47977151602730 0.51384657891029 0.65444710454497 121.760 > 50 101 Sb 0.47977151602730 0.23615342108971 0.15444710454497 121.760 > 51 102 Sb 0.47977151602730 0.73615342108971 0.15444710454497 121.760 > 51 103 Sb 0.52022848397270 0.48615342108971 0.34555289545503 121.760 > 52 104 Sb 0.52022848397270 0.98615342108971 0.34555289545503 121.760 > 52 *105 Sb 0.74493500421434 0.37961107988137 0.17632886818457 121.760 > 53 106 Sb 0.74493500421434 0.87961107988137 0.17632886818457 121.760 > 53 107 Sb 0.25506499578566 0.12961107988137 0.32367113181543 121.760 > 54 108 Sb 0.25506499578566 0.62961107988137 0.32367113181543 121.760 > 54 109 Sb 0.25506499578566 0.12038892011863 0.82367113181543 121.760 > 55 110 Sb 0.25506499578566 0.62038892011863 0.82367113181543 121.760 > 55 111 Sb 0.74493500421434 0.37038892011863 0.67632886818457 121.760 > 56 112 Sb 0.74493500421434 0.87038892011863 0.67632886818457 121.760 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.9552423 0.0000000 0.1612889 0.0000000 15.0222362 0.0000000 0.1612866 0.0000000 11.3442340 -------------------------- Born effective charges -------------------------- 1 Na 1.6132815 0.1276385 -0.0833044 0.2623167 1.1841454 -0.1115185 -0.1504601 -0.0931822 1.5386733 2 Na 1.6132815 -0.1276385 -0.0833044 -0.2623167 1.1841454 0.1115185 -0.1504601 0.0931822 1.5386733 3 Na 1.6132815 0.1276385 -0.0833044 0.2623167 1.1841454 -0.1115185 -0.1504601 -0.0931822 1.5386733 4 Na 1.6132815 -0.1276385 -0.0833044 -0.2623167 1.1841454 0.1115185 -0.1504601 0.0931822 1.5386733 5 Na 1.6914907 0.0612486 0.1014752 0.0725840 1.3972390 0.0508128 0.1047329 0.1367934 1.5152507 6 Na 1.6914907 -0.0612486 0.1014752 -0.0725840 1.3972390 -0.0508128 0.1047329 -0.1367934 1.5152507 7 Na 1.6914907 0.0612486 0.1014752 0.0725840 1.3972390 0.0508128 0.1047329 0.1367934 1.5152507 8 Na 1.6914907 -0.0612486 0.1014752 -0.0725840 1.3972390 -0.0508128 0.1047329 -0.1367934 1.5152507 9 Na 1.3061742 0.0511958 -0.0291192 0.0213238 1.1431329 0.0197947 -0.0638356 -0.0818979 2.1583010 10 Na 1.3061742 -0.0511958 -0.0291192 -0.0213238 1.1431329 -0.0197947 -0.0638356 0.0818979 2.1583010 11 Na 1.3061742 0.0511958 -0.0291192 0.0213238 1.1431329 0.0197947 -0.0638356 -0.0818979 2.1583010 12 Na 1.3061742 -0.0511958 -0.0291192 -0.0213238 1.1431329 -0.0197947 -0.0638356 0.0818979 2.1583010 13 Na 1.3529389 -0.0232870 0.0789978 0.0677830 0.9915991 -0.0032554 0.0765763 -0.1247439 2.0993624 14 Na 1.3529389 0.0232870 0.0789978 -0.0677830 0.9915991 0.0032554 0.0765763 0.1247439 2.0993624 15 Na 1.3529389 -0.0232870 0.0789978 0.0677830 0.9915991 -0.0032554 0.0765763 -0.1247439 2.0993624 16 Na 1.3529389 0.0232870 0.0789978 -0.0677830 0.9915991 0.0032554 0.0765763 0.1247439 2.0993624 17 Al 2.4962434 0.1835288 -0.1014294 -0.3425589 1.9747048 0.6659313 0.3245044 0.1140252 0.6321573 18 Al 2.1391468 0.0766760 0.4842057 0.2017286 1.8483791 0.3136022 0.4025632 0.0487381 0.5735262 19 Al 2.1391468 -0.0766760 0.4842057 -0.2017286 1.8483791 -0.3136022 0.4025632 -0.0487381 0.5735262 20 Al 2.1391468 0.0766760 0.4842057 0.2017286 1.8483791 0.3136022 0.4025632 0.0487381 0.5735262 21 Al 2.4612402 0.2551991 -0.0584781 0.0065015 2.1734469 0.2485404 -0.2058127 0.0479485 0.5075929 22 Al 2.4612402 -0.2551991 -0.0584781 -0.0065015 2.1734469 -0.2485404 -0.2058127 -0.0479485 0.5075929 23 Al 2.4612402 0.2551991 -0.0584781 0.0065015 2.1734469 0.2485404 -0.2058127 0.0479485 0.5075929 24 Al 2.4612402 -0.2551991 -0.0584781 -0.0065015 2.1734469 -0.2485404 -0.2058127 -0.0479485 0.5075929 25 Al 2.2071317 0.2013547 -0.8419744 0.6397669 1.8729294 0.8281541 -0.3288188 0.1712453 0.8095552 26 Al 2.2071317 -0.2013547 -0.8419744 -0.6397669 1.8729294 -0.8281541 -0.3288188 -0.1712453 0.8095552 27 Al 2.2071317 0.2013547 -0.8419744 0.6397669 1.8729294 0.8281541 -0.3288188 0.1712453 0.8095552 28 Al 2.2071317 -0.2013547 -0.8419744 -0.6397669 1.8729294 -0.8281541 -0.3288188 -0.1712453 0.8095552 29 Al 2.4962434 -0.1835288 -0.1014294 0.3425589 1.9747048 -0.6659313 0.3245044 -0.1140252 0.6321573 30 Al 2.4962434 -0.1835288 -0.1014294 0.3425589 1.9747048 -0.6659313 0.3245044 -0.1140252 0.6321573 31 Al 2.4962434 0.1835288 -0.1014294 -0.3425589 1.9747048 0.6659313 0.3245044 0.1140252 0.6321573 32 Al 2.1391468 -0.0766760 0.4842057 -0.2017286 1.8483791 -0.3136022 0.4025632 -0.0487381 0.5735262 33 Sb -2.9884664 -0.1344007 0.0164452 0.2313492 -2.5099725 0.0685003 -0.5548010 0.1329982 -2.0617506 34 Sb -2.9032231 -0.0569114 -0.0028457 0.3380694 -2.8173789 0.0344111 0.2301020 0.0255739 -1.2846157 35 Sb -2.9032231 0.0569114 -0.0028457 -0.3380694 -2.8173789 -0.0344111 0.2301020 -0.0255739 -1.2846157 36 Sb -2.9032231 -0.0569114 -0.0028457 0.3380694 -2.8173789 0.0344111 0.2301020 0.0255739 -1.2846157 37 Sb -2.9032231 0.0569114 -0.0028457 -0.3380694 -2.8173789 -0.0344111 0.2301020 -0.0255739 -1.2846157 38 Sb -2.9884664 0.1344007 0.0164452 -0.2313492 -2.5099725 -0.0685003 -0.5548010 -0.1329982 -2.0617506 39 Sb -2.9884664 -0.1344007 0.0164452 0.2313492 -2.5099725 0.0685003 -0.5548010 0.1329982 -2.0617506 40 Sb -2.9884664 0.1344007 0.0164452 -0.2313492 -2.5099725 -0.0685003 -0.5548010 -0.1329982 -2.0617506 41 Sb -2.8189151 0.0863072 0.1043858 -0.4487324 -2.9854467 0.3555628 0.3423149 0.1955090 -1.9807010 42 Sb -2.8189151 -0.0863072 0.1043858 0.4487324 -2.9854467 -0.3555628 0.3423149 -0.1955090 -1.9807010 43 Sb -2.8189151 0.0863072 0.1043858 -0.4487324 -2.9854467 0.3555628 0.3423149 0.1955090 -1.9807010 44 Sb -2.8189151 -0.0863072 0.1043858 0.4487324 -2.9854467 -0.3555628 0.3423149 -0.1955090 -1.9807010 45 Sb -1.7147644 -0.2116246 0.2471986 0.2424266 -1.1840946 -0.3642356 0.0942889 0.3254478 -1.5128867 46 Sb -1.7147644 0.2116246 0.2471986 -0.2424266 -1.1840946 0.3642356 0.0942889 -0.3254478 -1.5128867 47 Sb -1.7147644 -0.2116246 0.2471986 0.2424266 -1.1840946 -0.3642356 0.0942889 0.3254478 -1.5128867 48 Sb -1.7147644 0.2116246 0.2471986 -0.2424266 -1.1840946 0.3642356 0.0942889 -0.3254478 -1.5128867 49 Sb -2.8912210 -0.0119416 0.0635847 0.4434146 -2.3840235 -0.2020352 -0.2808104 -0.0661030 -1.3507303 50 Sb -2.8912210 0.0119416 0.0635847 -0.4434146 -2.3840235 0.2020352 -0.2808104 0.0661030 -1.3507303 51 Sb -2.8912210 -0.0119416 0.0635847 0.4434146 -2.3840235 -0.2020352 -0.2808104 -0.0661030 -1.3507303 52 Sb -2.8912210 0.0119416 0.0635847 -0.4434146 -2.3840235 0.2020352 -0.2808104 0.0661030 -1.3507303 53 Sb -1.9510575 0.1509755 0.0208580 -0.0622793 -0.7046602 0.2642993 0.0094560 -0.1883151 -1.6437348 54 Sb -1.9510575 -0.1509755 0.0208580 0.0622793 -0.7046602 -0.2642993 0.0094560 0.1883151 -1.6437348 55 Sb -1.9510575 0.1509755 0.0208580 -0.0622793 -0.7046602 0.2642993 0.0094560 -0.1883151 -1.6437348 56 Sb -1.9510575 -0.1509755 0.0208580 0.0622793 -0.7046602 -0.2642993 0.0094560 0.1883151 -1.6437348 ---------------------------------------------------------------------------- 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) 234 eigenvectors found. (2) Block: 500 / 568 (2) 223 eigenvectors found. (2) Block: 568 / 568 (2) 53 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 31 eigenvectors found. (1) 541 eigenvectors found. (1) Complementary block size: 79 (1) Compute compressed projector. (1) Use standard solver. (1) 51 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) 234 eigenvectors found. (2) Block: 500 / 568 (2) 223 eigenvectors found. (2) Block: 568 / 568 (2) 53 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 31 eigenvectors found. (1) 541 eigenvectors found. (1) Complementary block size: 79 (1) Compute compressed projector. (1) Use standard solver. (1) 51 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, 51), data: (1568, 79) @ (79, 51) |-- (568, 541), data: False |-- (568, 31), data: (568, 58) @ (58, 31) |-- (68, 53), data: True |-- (250, 223), data: True |-- (250, 234), 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, 51), data: (1568, 79) @ (79, 51) |-- (568, 541), data: False |-- (568, 31), data: (568, 58) @ (58, 31) |-- (68, 53), data: True |-- (250, 223), data: True |-- (250, 234), 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: 1.879 Solver_block: 200 / 1680 - Time: 1.632 Solver_block: 300 / 1680 - Time: 1.631 Solver_block: 400 / 1680 - Time: 1.626 Solver_block: 500 / 1680 - Time: 1.626 Solver_block: 600 / 1680 - Time: 1.632 Solver_block: 700 / 1680 - Time: 1.629 Solver_block: 800 / 1680 - Time: 1.629 Solver_block: 900 / 1680 - Time: 1.627 Solver_block: 1000 / 1680 - Time: 1.633 Solver_block: 1100 / 1680 - Time: 1.628 Solver_block: 1200 / 1680 - Time: 1.626 Solver_block: 1300 / 1680 - Time: 1.632 Solver_block: 1400 / 1680 - Time: 1.630 Solver_block: 1500 / 1680 - Time: 1.627 Solver_block: 1600 / 1680 - Time: 1.629 Solver_block: 1680 / 1680 - Time: 1.339 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 28.490 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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) 234 eigenvectors found. (2) Block: 500 / 568 (2) 223 eigenvectors found. (2) Block: 568 / 568 (2) 53 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 31 eigenvectors found. (1) 541 eigenvectors found. (1) Complementary block size: 79 (1) Compute compressed projector. (1) Use standard solver. (1) 51 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) 234 eigenvectors found. (2) Block: 500 / 568 (2) 223 eigenvectors found. (2) Block: 568 / 568 (2) 53 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 31 eigenvectors found. (1) 541 eigenvectors found. (1) Complementary block size: 79 (1) Compute compressed projector. (1) Use standard solver. (1) 51 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, 51), data: (1568, 79) @ (79, 51) |-- (568, 541), data: False |-- (568, 31), data: (568, 58) @ (58, 31) |-- (68, 53), data: True |-- (250, 223), data: True |-- (250, 234), 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, 51), data: (1568, 79) @ (79, 51) |-- (568, 541), data: False |-- (568, 31), data: (568, 58) @ (58, 31) |-- (68, 53), data: True |-- (250, 223), data: True |-- (250, 234), 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:34:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:34:29]------------------------- 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 14.201418400002137 0.000000000000000 0.000000000000000 b 0.000000000000000 7.103060080000000 0.000000000000000 c -0.059679487868809 0.000000000000000 15.291352287265907 Atomic positions (fractional): 1 Na 0.43968082468530 0.06069742649407 0.89857328358257 22.990 2 Na 0.43968082468530 0.43930257350593 0.39857328358257 22.990 3 Na 0.56031917531470 0.93930257350594 0.10142671641743 22.990 4 Na 0.56031917531470 0.56069742649406 0.60142671641743 22.990 5 Na 0.92320451815191 0.03976684258903 0.61475292924263 22.990 6 Na 0.07679548184809 0.53976684258903 0.88524707075737 22.990 7 Na 0.07679548184809 0.96023315741097 0.38524707075737 22.990 8 Na 0.92320451815191 0.46023315741097 0.11475292924263 22.990 9 Na 0.65019792352047 0.06071983029404 0.52339759491190 22.990 10 Na 0.34980207647953 0.56071983029404 0.97660240508810 22.990 11 Na 0.34980207647953 0.93928016970596 0.47660240508810 22.990 12 Na 0.65019792352047 0.43928016970596 0.02339759491190 22.990 13 Na 0.13560969732713 0.46243779832187 0.48710069416143 22.990 14 Na 0.86439030267286 0.96243779832187 0.01289930583857 22.990 15 Na 0.86439030267286 0.53756220167813 0.51289930583857 22.990 16 Na 0.13560969732713 0.03756220167813 0.98710069416143 22.990 17 Al 0.68686111764162 0.71327421854337 0.84214470871580 26.982 18 Al 0.40690968670547 0.76872112783279 0.23884338049142 26.982 19 Al 0.40690968670547 0.73127887216721 0.73884338049142 26.982 20 Al 0.59309031329453 0.23127887216721 0.76115661950858 26.982 21 Al 0.81343209188160 0.26046540098229 0.33406393901917 26.982 22 Al 0.18656790811840 0.76046540098229 0.16593606098083 26.982 23 Al 0.18656790811840 0.73953459901771 0.66593606098083 26.982 24 Al 0.81343209188160 0.23953459901771 0.83406393901917 26.982 25 Al 0.09590180301058 0.28462277114754 0.22740439500111 26.982 26 Al 0.90409819698942 0.78462277114754 0.27259560499889 26.982 27 Al 0.90409819698942 0.71537722885246 0.77259560499889 26.982 28 Al 0.09590180301058 0.21537722885246 0.72740439500111 26.982 29 Al 0.31313888235838 0.21327421854337 0.65785529128420 26.982 30 Al 0.68686111764162 0.78672578145663 0.34214470871580 26.982 31 Al 0.31313888235838 0.28672578145663 0.15785529128420 26.982 32 Al 0.59309031329453 0.26872112783279 0.26115661950858 26.982 33 Sb 0.84275342393602 0.55697707106795 0.92267676331406 121.760 34 Sb 0.02490305305008 0.53881871937404 0.66579686904622 121.760 35 Sb 0.02490305305008 0.96118128062596 0.16579686904622 121.760 36 Sb 0.97509694694992 0.46118128062596 0.33420313095378 121.760 37 Sb 0.97509694694992 0.03881871937404 0.83420313095378 121.760 38 Sb 0.15724657606398 0.05697707106795 0.57732323668594 121.760 39 Sb 0.15724657606398 0.44302292893205 0.07732323668594 121.760 40 Sb 0.84275342393602 0.94302292893205 0.42267676331406 121.760 41 Sb 0.66231542567402 0.05803531891669 0.90672757431291 121.760 42 Sb 0.33768457432598 0.55803531891669 0.59327242568709 121.760 43 Sb 0.33768457432598 0.94196468108331 0.09327242568709 121.760 44 Sb 0.66231542567402 0.44196468108331 0.40672757431291 121.760 45 Sb 0.75203156420901 0.16941856712011 0.17092218465211 121.760 46 Sb 0.24796843579099 0.66941856712011 0.32907781534789 121.760 47 Sb 0.24796843579099 0.83058143287989 0.82907781534789 121.760 48 Sb 0.75203156420901 0.33058143287989 0.67092218465211 121.760 49 Sb 0.52022848397270 0.52769315782059 0.84555289545503 121.760 50 Sb 0.47977151602730 0.02769315782059 0.65444710454497 121.760 51 Sb 0.47977151602730 0.47230684217941 0.15444710454497 121.760 52 Sb 0.52022848397270 0.97230684217941 0.34555289545503 121.760 53 Sb 0.74493500421434 0.75922215976275 0.17632886818457 121.760 54 Sb 0.25506499578566 0.25922215976275 0.32367113181543 121.760 55 Sb 0.25506499578566 0.24077784023725 0.82367113181543 121.760 56 Sb 0.74493500421434 0.74077784023725 0.67632886818457 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.201418400002137 0.000000000000000 0.000000000000000 b 0.000000000000000 14.206120159999999 0.000000000000000 c -0.059679487868809 0.000000000000000 15.291352287265907 Atomic positions (fractional): 1 Na 0.43968082468530 0.03034871324703 0.89857328358257 22.990 > 1 2 Na 0.43968082468530 0.53034871324703 0.89857328358257 22.990 > 1 3 Na 0.43968082468530 0.21965128675297 0.39857328358257 22.990 > 3 4 Na 0.43968082468530 0.71965128675297 0.39857328358257 22.990 > 3 5 Na 0.56031917531470 0.46965128675297 0.10142671641743 22.990 > 5 6 Na 0.56031917531470 0.96965128675297 0.10142671641743 22.990 > 5 7 Na 0.56031917531470 0.28034871324703 0.60142671641743 22.990 > 7 8 Na 0.56031917531470 0.78034871324703 0.60142671641743 22.990 > 7 9 Na 0.92320451815191 0.01988342129451 0.61475292924263 22.990 > 9 10 Na 0.92320451815191 0.51988342129451 0.61475292924263 22.990 > 9 11 Na 0.07679548184809 0.26988342129451 0.88524707075737 22.990 > 11 12 Na 0.07679548184809 0.76988342129451 0.88524707075737 22.990 > 11 13 Na 0.07679548184809 0.48011657870549 0.38524707075737 22.990 > 13 14 Na 0.07679548184809 0.98011657870549 0.38524707075737 22.990 > 13 15 Na 0.92320451815191 0.23011657870549 0.11475292924263 22.990 > 15 16 Na 0.92320451815191 0.73011657870549 0.11475292924263 22.990 > 15 17 Na 0.65019792352047 0.03035991514702 0.52339759491190 22.990 > 17 18 Na 0.65019792352047 0.53035991514702 0.52339759491190 22.990 > 17 19 Na 0.34980207647953 0.28035991514702 0.97660240508810 22.990 > 19 20 Na 0.34980207647953 0.78035991514702 0.97660240508810 22.990 > 19 21 Na 0.34980207647953 0.46964008485298 0.47660240508810 22.990 > 21 22 Na 0.34980207647953 0.96964008485298 0.47660240508810 22.990 > 21 23 Na 0.65019792352047 0.21964008485298 0.02339759491190 22.990 > 23 24 Na 0.65019792352047 0.71964008485298 0.02339759491190 22.990 > 23 25 Na 0.13560969732713 0.23121889916093 0.48710069416143 22.990 > 25 26 Na 0.13560969732713 0.73121889916093 0.48710069416143 22.990 > 25 27 Na 0.86439030267286 0.48121889916093 0.01289930583857 22.990 > 27 28 Na 0.86439030267286 0.98121889916093 0.01289930583857 22.990 > 27 29 Na 0.86439030267286 0.26878110083907 0.51289930583857 22.990 > 29 30 Na 0.86439030267286 0.76878110083907 0.51289930583857 22.990 > 29 31 Na 0.13560969732713 0.01878110083907 0.98710069416143 22.990 > 31 32 Na 0.13560969732713 0.51878110083907 0.98710069416143 22.990 > 31 33 Al 0.68686111764162 0.35663710927169 0.84214470871580 26.982 > 33 34 Al 0.68686111764162 0.85663710927169 0.84214470871580 26.982 > 33 35 Al 0.40690968670547 0.38436056391639 0.23884338049142 26.982 > 35 36 Al 0.40690968670547 0.88436056391639 0.23884338049142 26.982 > 35 37 Al 0.40690968670547 0.36563943608361 0.73884338049142 26.982 > 37 38 Al 0.40690968670547 0.86563943608361 0.73884338049142 26.982 > 37 39 Al 0.59309031329453 0.11563943608361 0.76115661950858 26.982 > 39 40 Al 0.59309031329453 0.61563943608361 0.76115661950858 26.982 > 39 41 Al 0.81343209188160 0.13023270049114 0.33406393901917 26.982 > 41 42 Al 0.81343209188160 0.63023270049114 0.33406393901917 26.982 > 41 43 Al 0.18656790811840 0.38023270049114 0.16593606098083 26.982 > 43 44 Al 0.18656790811840 0.88023270049114 0.16593606098083 26.982 > 43 45 Al 0.18656790811840 0.36976729950886 0.66593606098083 26.982 > 45 46 Al 0.18656790811840 0.86976729950886 0.66593606098083 26.982 > 45 47 Al 0.81343209188160 0.11976729950886 0.83406393901917 26.982 > 47 48 Al 0.81343209188160 0.61976729950886 0.83406393901917 26.982 > 47 49 Al 0.09590180301058 0.14231138557377 0.22740439500111 26.982 > 49 50 Al 0.09590180301058 0.64231138557377 0.22740439500111 26.982 > 49 51 Al 0.90409819698942 0.39231138557377 0.27259560499889 26.982 > 51 52 Al 0.90409819698942 0.89231138557377 0.27259560499889 26.982 > 51 53 Al 0.90409819698942 0.35768861442623 0.77259560499889 26.982 > 53 54 Al 0.90409819698942 0.85768861442623 0.77259560499889 26.982 > 53 55 Al 0.09590180301058 0.10768861442623 0.72740439500111 26.982 > 55 56 Al 0.09590180301058 0.60768861442623 0.72740439500111 26.982 > 55 57 Al 0.31313888235838 0.10663710927169 0.65785529128420 26.982 > 57 58 Al 0.31313888235838 0.60663710927169 0.65785529128420 26.982 > 57 59 Al 0.68686111764162 0.39336289072831 0.34214470871580 26.982 > 59 60 Al 0.68686111764162 0.89336289072831 0.34214470871580 26.982 > 59 61 Al 0.31313888235838 0.14336289072831 0.15785529128420 26.982 > 61 62 Al 0.31313888235838 0.64336289072831 0.15785529128420 26.982 > 61 63 Al 0.59309031329453 0.13436056391639 0.26115661950858 26.982 > 63 64 Al 0.59309031329453 0.63436056391639 0.26115661950858 26.982 > 63 65 Sb 0.84275342393602 0.27848853553397 0.92267676331406 121.760 > 65 66 Sb 0.84275342393602 0.77848853553397 0.92267676331406 121.760 > 65 67 Sb 0.02490305305008 0.26940935968702 0.66579686904622 121.760 > 67 68 Sb 0.02490305305008 0.76940935968702 0.66579686904622 121.760 > 67 69 Sb 0.02490305305008 0.48059064031298 0.16579686904622 121.760 > 69 70 Sb 0.02490305305008 0.98059064031298 0.16579686904622 121.760 > 69 71 Sb 0.97509694694992 0.23059064031298 0.33420313095378 121.760 > 71 72 Sb 0.97509694694992 0.73059064031298 0.33420313095378 121.760 > 71 73 Sb 0.97509694694992 0.01940935968702 0.83420313095378 121.760 > 73 74 Sb 0.97509694694992 0.51940935968702 0.83420313095378 121.760 > 73 75 Sb 0.15724657606398 0.02848853553397 0.57732323668594 121.760 > 75 76 Sb 0.15724657606398 0.52848853553397 0.57732323668594 121.760 > 75 77 Sb 0.15724657606398 0.22151146446603 0.07732323668594 121.760 > 77 78 Sb 0.15724657606398 0.72151146446603 0.07732323668594 121.760 > 77 79 Sb 0.84275342393602 0.47151146446603 0.42267676331406 121.760 > 79 80 Sb 0.84275342393602 0.97151146446603 0.42267676331406 121.760 > 79 81 Sb 0.66231542567402 0.02901765945834 0.90672757431291 121.760 > 81 82 Sb 0.66231542567402 0.52901765945835 0.90672757431291 121.760 > 81 83 Sb 0.33768457432598 0.27901765945835 0.59327242568709 121.760 > 83 84 Sb 0.33768457432598 0.77901765945835 0.59327242568709 121.760 > 83 85 Sb 0.33768457432598 0.47098234054165 0.09327242568709 121.760 > 85 86 Sb 0.33768457432598 0.97098234054165 0.09327242568709 121.760 > 85 87 Sb 0.66231542567402 0.22098234054165 0.40672757431291 121.760 > 87 88 Sb 0.66231542567402 0.72098234054165 0.40672757431291 121.760 > 87 89 Sb 0.75203156420901 0.08470928356005 0.17092218465211 121.760 > 89 90 Sb 0.75203156420901 0.58470928356005 0.17092218465211 121.760 > 89 91 Sb 0.24796843579099 0.33470928356005 0.32907781534789 121.760 > 91 92 Sb 0.24796843579099 0.83470928356005 0.32907781534789 121.760 > 91 93 Sb 0.24796843579099 0.41529071643995 0.82907781534789 121.760 > 93 94 Sb 0.24796843579099 0.91529071643995 0.82907781534789 121.760 > 93 95 Sb 0.75203156420901 0.16529071643995 0.67092218465211 121.760 > 95 96 Sb 0.75203156420901 0.66529071643995 0.67092218465211 121.760 > 95 97 Sb 0.52022848397270 0.26384657891029 0.84555289545503 121.760 > 97 98 Sb 0.52022848397270 0.76384657891029 0.84555289545503 121.760 > 97 99 Sb 0.47977151602730 0.01384657891029 0.65444710454497 121.760 > 99 100 Sb 0.47977151602730 0.51384657891029 0.65444710454497 121.760 > 99 101 Sb 0.47977151602730 0.23615342108971 0.15444710454497 121.760 > 101 102 Sb 0.47977151602730 0.73615342108971 0.15444710454497 121.760 > 101 103 Sb 0.52022848397270 0.48615342108971 0.34555289545503 121.760 > 103 104 Sb 0.52022848397270 0.98615342108971 0.34555289545503 121.760 > 103 105 Sb 0.74493500421434 0.37961107988137 0.17632886818457 121.760 > 105 106 Sb 0.74493500421434 0.87961107988137 0.17632886818457 121.760 > 105 107 Sb 0.25506499578566 0.12961107988137 0.32367113181543 121.760 > 107 108 Sb 0.25506499578566 0.62961107988137 0.32367113181543 121.760 > 107 109 Sb 0.25506499578566 0.12038892011863 0.82367113181543 121.760 > 109 110 Sb 0.25506499578566 0.62038892011863 0.82367113181543 121.760 > 109 111 Sb 0.74493500421434 0.37038892011863 0.67632886818457 121.760 > 111 112 Sb 0.74493500421434 0.87038892011863 0.67632886818457 121.760 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.9552423 0.0000000 0.1612889 0.0000000 15.0222362 0.0000000 0.1612866 0.0000000 11.3442340 -------------------------- Born effective charges -------------------------- 1 Na 1.6132815 0.1276385 -0.0833044 0.2623167 1.1841454 -0.1115185 -0.1504601 -0.0931822 1.5386733 2 Na 1.6132815 -0.1276385 -0.0833044 -0.2623167 1.1841454 0.1115185 -0.1504601 0.0931822 1.5386733 3 Na 1.6132815 0.1276385 -0.0833044 0.2623167 1.1841454 -0.1115185 -0.1504601 -0.0931822 1.5386733 4 Na 1.6132815 -0.1276385 -0.0833044 -0.2623167 1.1841454 0.1115185 -0.1504601 0.0931822 1.5386733 5 Na 1.6914907 0.0612486 0.1014752 0.0725840 1.3972390 0.0508128 0.1047329 0.1367934 1.5152507 6 Na 1.6914907 -0.0612486 0.1014752 -0.0725840 1.3972390 -0.0508128 0.1047329 -0.1367934 1.5152507 7 Na 1.6914907 0.0612486 0.1014752 0.0725840 1.3972390 0.0508128 0.1047329 0.1367934 1.5152507 8 Na 1.6914907 -0.0612486 0.1014752 -0.0725840 1.3972390 -0.0508128 0.1047329 -0.1367934 1.5152507 9 Na 1.3061742 0.0511958 -0.0291192 0.0213238 1.1431329 0.0197947 -0.0638356 -0.0818979 2.1583010 10 Na 1.3061742 -0.0511958 -0.0291192 -0.0213238 1.1431329 -0.0197947 -0.0638356 0.0818979 2.1583010 11 Na 1.3061742 0.0511958 -0.0291192 0.0213238 1.1431329 0.0197947 -0.0638356 -0.0818979 2.1583010 12 Na 1.3061742 -0.0511958 -0.0291192 -0.0213238 1.1431329 -0.0197947 -0.0638356 0.0818979 2.1583010 13 Na 1.3529389 -0.0232870 0.0789978 0.0677830 0.9915991 -0.0032554 0.0765763 -0.1247439 2.0993624 14 Na 1.3529389 0.0232870 0.0789978 -0.0677830 0.9915991 0.0032554 0.0765763 0.1247439 2.0993624 15 Na 1.3529389 -0.0232870 0.0789978 0.0677830 0.9915991 -0.0032554 0.0765763 -0.1247439 2.0993624 16 Na 1.3529389 0.0232870 0.0789978 -0.0677830 0.9915991 0.0032554 0.0765763 0.1247439 2.0993624 17 Al 2.4962434 0.1835288 -0.1014294 -0.3425589 1.9747048 0.6659313 0.3245044 0.1140252 0.6321573 18 Al 2.1391468 0.0766760 0.4842057 0.2017286 1.8483791 0.3136022 0.4025632 0.0487381 0.5735262 19 Al 2.1391468 -0.0766760 0.4842057 -0.2017286 1.8483791 -0.3136022 0.4025632 -0.0487381 0.5735262 20 Al 2.1391468 0.0766760 0.4842057 0.2017286 1.8483791 0.3136022 0.4025632 0.0487381 0.5735262 21 Al 2.4612402 0.2551991 -0.0584781 0.0065015 2.1734469 0.2485404 -0.2058127 0.0479485 0.5075929 22 Al 2.4612402 -0.2551991 -0.0584781 -0.0065015 2.1734469 -0.2485404 -0.2058127 -0.0479485 0.5075929 23 Al 2.4612402 0.2551991 -0.0584781 0.0065015 2.1734469 0.2485404 -0.2058127 0.0479485 0.5075929 24 Al 2.4612402 -0.2551991 -0.0584781 -0.0065015 2.1734469 -0.2485404 -0.2058127 -0.0479485 0.5075929 25 Al 2.2071317 0.2013547 -0.8419744 0.6397669 1.8729294 0.8281541 -0.3288188 0.1712453 0.8095552 26 Al 2.2071317 -0.2013547 -0.8419744 -0.6397669 1.8729294 -0.8281541 -0.3288188 -0.1712453 0.8095552 27 Al 2.2071317 0.2013547 -0.8419744 0.6397669 1.8729294 0.8281541 -0.3288188 0.1712453 0.8095552 28 Al 2.2071317 -0.2013547 -0.8419744 -0.6397669 1.8729294 -0.8281541 -0.3288188 -0.1712453 0.8095552 29 Al 2.4962434 -0.1835288 -0.1014294 0.3425589 1.9747048 -0.6659313 0.3245044 -0.1140252 0.6321573 30 Al 2.4962434 -0.1835288 -0.1014294 0.3425589 1.9747048 -0.6659313 0.3245044 -0.1140252 0.6321573 31 Al 2.4962434 0.1835288 -0.1014294 -0.3425589 1.9747048 0.6659313 0.3245044 0.1140252 0.6321573 32 Al 2.1391468 -0.0766760 0.4842057 -0.2017286 1.8483791 -0.3136022 0.4025632 -0.0487381 0.5735262 33 Sb -2.9884664 -0.1344007 0.0164452 0.2313492 -2.5099725 0.0685003 -0.5548010 0.1329982 -2.0617506 34 Sb -2.9032231 -0.0569114 -0.0028457 0.3380694 -2.8173789 0.0344111 0.2301020 0.0255739 -1.2846157 35 Sb -2.9032231 0.0569114 -0.0028457 -0.3380694 -2.8173789 -0.0344111 0.2301020 -0.0255739 -1.2846157 36 Sb -2.9032231 -0.0569114 -0.0028457 0.3380694 -2.8173789 0.0344111 0.2301020 0.0255739 -1.2846157 37 Sb -2.9032231 0.0569114 -0.0028457 -0.3380694 -2.8173789 -0.0344111 0.2301020 -0.0255739 -1.2846157 38 Sb -2.9884664 0.1344007 0.0164452 -0.2313492 -2.5099725 -0.0685003 -0.5548010 -0.1329982 -2.0617506 39 Sb -2.9884664 -0.1344007 0.0164452 0.2313492 -2.5099725 0.0685003 -0.5548010 0.1329982 -2.0617506 40 Sb -2.9884664 0.1344007 0.0164452 -0.2313492 -2.5099725 -0.0685003 -0.5548010 -0.1329982 -2.0617506 41 Sb -2.8189151 0.0863072 0.1043858 -0.4487324 -2.9854467 0.3555628 0.3423149 0.1955090 -1.9807010 42 Sb -2.8189151 -0.0863072 0.1043858 0.4487324 -2.9854467 -0.3555628 0.3423149 -0.1955090 -1.9807010 43 Sb -2.8189151 0.0863072 0.1043858 -0.4487324 -2.9854467 0.3555628 0.3423149 0.1955090 -1.9807010 44 Sb -2.8189151 -0.0863072 0.1043858 0.4487324 -2.9854467 -0.3555628 0.3423149 -0.1955090 -1.9807010 45 Sb -1.7147644 -0.2116246 0.2471986 0.2424266 -1.1840946 -0.3642356 0.0942889 0.3254478 -1.5128867 46 Sb -1.7147644 0.2116246 0.2471986 -0.2424266 -1.1840946 0.3642356 0.0942889 -0.3254478 -1.5128867 47 Sb -1.7147644 -0.2116246 0.2471986 0.2424266 -1.1840946 -0.3642356 0.0942889 0.3254478 -1.5128867 48 Sb -1.7147644 0.2116246 0.2471986 -0.2424266 -1.1840946 0.3642356 0.0942889 -0.3254478 -1.5128867 49 Sb -2.8912210 -0.0119416 0.0635847 0.4434146 -2.3840235 -0.2020352 -0.2808104 -0.0661030 -1.3507303 50 Sb -2.8912210 0.0119416 0.0635847 -0.4434146 -2.3840235 0.2020352 -0.2808104 0.0661030 -1.3507303 51 Sb -2.8912210 -0.0119416 0.0635847 0.4434146 -2.3840235 -0.2020352 -0.2808104 -0.0661030 -1.3507303 52 Sb -2.8912210 0.0119416 0.0635847 -0.4434146 -2.3840235 0.2020352 -0.2808104 0.0661030 -1.3507303 53 Sb -1.9510575 0.1509755 0.0208580 -0.0622793 -0.7046602 0.2642993 0.0094560 -0.1883151 -1.6437348 54 Sb -1.9510575 -0.1509755 0.0208580 0.0622793 -0.7046602 -0.2642993 0.0094560 0.1883151 -1.6437348 55 Sb -1.9510575 0.1509755 0.0208580 -0.0622793 -0.7046602 0.2642993 0.0094560 -0.1883151 -1.6437348 56 Sb -1.9510575 -0.1509755 0.0208580 0.0622793 -0.7046602 -0.2642993 0.0094560 0.1883151 -1.6437348 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 35, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 67, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) 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 08:35:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:35:34]------------------------- 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 14.201418400002137 0.000000000000000 0.000000000000000 b 0.000000000000000 7.103060080000000 0.000000000000000 c -0.059679487868809 0.000000000000000 15.291352287265907 Atomic positions (fractional): 1 Na 0.43968082468530 0.06069742649407 0.89857328358257 22.990 2 Na 0.43968082468530 0.43930257350593 0.39857328358257 22.990 3 Na 0.56031917531470 0.93930257350594 0.10142671641743 22.990 4 Na 0.56031917531470 0.56069742649406 0.60142671641743 22.990 5 Na 0.92320451815191 0.03976684258903 0.61475292924263 22.990 6 Na 0.07679548184809 0.53976684258903 0.88524707075737 22.990 7 Na 0.07679548184809 0.96023315741097 0.38524707075737 22.990 8 Na 0.92320451815191 0.46023315741097 0.11475292924263 22.990 9 Na 0.65019792352047 0.06071983029404 0.52339759491190 22.990 10 Na 0.34980207647953 0.56071983029404 0.97660240508810 22.990 11 Na 0.34980207647953 0.93928016970596 0.47660240508810 22.990 12 Na 0.65019792352047 0.43928016970596 0.02339759491190 22.990 13 Na 0.13560969732713 0.46243779832187 0.48710069416143 22.990 14 Na 0.86439030267286 0.96243779832187 0.01289930583857 22.990 15 Na 0.86439030267286 0.53756220167813 0.51289930583857 22.990 16 Na 0.13560969732713 0.03756220167813 0.98710069416143 22.990 17 Al 0.68686111764162 0.71327421854337 0.84214470871580 26.982 18 Al 0.40690968670547 0.76872112783279 0.23884338049142 26.982 19 Al 0.40690968670547 0.73127887216721 0.73884338049142 26.982 20 Al 0.59309031329453 0.23127887216721 0.76115661950858 26.982 21 Al 0.81343209188160 0.26046540098229 0.33406393901917 26.982 22 Al 0.18656790811840 0.76046540098229 0.16593606098083 26.982 23 Al 0.18656790811840 0.73953459901771 0.66593606098083 26.982 24 Al 0.81343209188160 0.23953459901771 0.83406393901917 26.982 25 Al 0.09590180301058 0.28462277114754 0.22740439500111 26.982 26 Al 0.90409819698942 0.78462277114754 0.27259560499889 26.982 27 Al 0.90409819698942 0.71537722885246 0.77259560499889 26.982 28 Al 0.09590180301058 0.21537722885246 0.72740439500111 26.982 29 Al 0.31313888235838 0.21327421854337 0.65785529128420 26.982 30 Al 0.68686111764162 0.78672578145663 0.34214470871580 26.982 31 Al 0.31313888235838 0.28672578145663 0.15785529128420 26.982 32 Al 0.59309031329453 0.26872112783279 0.26115661950858 26.982 33 Sb 0.84275342393602 0.55697707106795 0.92267676331406 121.760 34 Sb 0.02490305305008 0.53881871937404 0.66579686904622 121.760 35 Sb 0.02490305305008 0.96118128062596 0.16579686904622 121.760 36 Sb 0.97509694694992 0.46118128062596 0.33420313095378 121.760 37 Sb 0.97509694694992 0.03881871937404 0.83420313095378 121.760 38 Sb 0.15724657606398 0.05697707106795 0.57732323668594 121.760 39 Sb 0.15724657606398 0.44302292893205 0.07732323668594 121.760 40 Sb 0.84275342393602 0.94302292893205 0.42267676331406 121.760 41 Sb 0.66231542567402 0.05803531891669 0.90672757431291 121.760 42 Sb 0.33768457432598 0.55803531891669 0.59327242568709 121.760 43 Sb 0.33768457432598 0.94196468108331 0.09327242568709 121.760 44 Sb 0.66231542567402 0.44196468108331 0.40672757431291 121.760 45 Sb 0.75203156420901 0.16941856712011 0.17092218465211 121.760 46 Sb 0.24796843579099 0.66941856712011 0.32907781534789 121.760 47 Sb 0.24796843579099 0.83058143287989 0.82907781534789 121.760 48 Sb 0.75203156420901 0.33058143287989 0.67092218465211 121.760 49 Sb 0.52022848397270 0.52769315782059 0.84555289545503 121.760 50 Sb 0.47977151602730 0.02769315782059 0.65444710454497 121.760 51 Sb 0.47977151602730 0.47230684217941 0.15444710454497 121.760 52 Sb 0.52022848397270 0.97230684217941 0.34555289545503 121.760 53 Sb 0.74493500421434 0.75922215976275 0.17632886818457 121.760 54 Sb 0.25506499578566 0.25922215976275 0.32367113181543 121.760 55 Sb 0.25506499578566 0.24077784023725 0.82367113181543 121.760 56 Sb 0.74493500421434 0.74077784023725 0.67632886818457 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.201418400002137 0.000000000000000 0.000000000000000 b 0.000000000000000 14.206120159999999 0.000000000000000 c -0.059679487868809 0.000000000000000 15.291352287265907 Atomic positions (fractional): 1 Na 0.43968082468530 0.03034871324703 0.89857328358257 22.990 > 1 2 Na 0.43968082468530 0.53034871324703 0.89857328358257 22.990 > 1 3 Na 0.43968082468530 0.21965128675297 0.39857328358257 22.990 > 3 4 Na 0.43968082468530 0.71965128675297 0.39857328358257 22.990 > 3 5 Na 0.56031917531470 0.46965128675297 0.10142671641743 22.990 > 5 6 Na 0.56031917531470 0.96965128675297 0.10142671641743 22.990 > 5 7 Na 0.56031917531470 0.28034871324703 0.60142671641743 22.990 > 7 8 Na 0.56031917531470 0.78034871324703 0.60142671641743 22.990 > 7 9 Na 0.92320451815191 0.01988342129451 0.61475292924263 22.990 > 9 10 Na 0.92320451815191 0.51988342129451 0.61475292924263 22.990 > 9 11 Na 0.07679548184809 0.26988342129451 0.88524707075737 22.990 > 11 12 Na 0.07679548184809 0.76988342129451 0.88524707075737 22.990 > 11 13 Na 0.07679548184809 0.48011657870549 0.38524707075737 22.990 > 13 14 Na 0.07679548184809 0.98011657870549 0.38524707075737 22.990 > 13 15 Na 0.92320451815191 0.23011657870549 0.11475292924263 22.990 > 15 16 Na 0.92320451815191 0.73011657870549 0.11475292924263 22.990 > 15 17 Na 0.65019792352047 0.03035991514702 0.52339759491190 22.990 > 17 18 Na 0.65019792352047 0.53035991514702 0.52339759491190 22.990 > 17 19 Na 0.34980207647953 0.28035991514702 0.97660240508810 22.990 > 19 20 Na 0.34980207647953 0.78035991514702 0.97660240508810 22.990 > 19 21 Na 0.34980207647953 0.46964008485298 0.47660240508810 22.990 > 21 22 Na 0.34980207647953 0.96964008485298 0.47660240508810 22.990 > 21 23 Na 0.65019792352047 0.21964008485298 0.02339759491190 22.990 > 23 24 Na 0.65019792352047 0.71964008485298 0.02339759491190 22.990 > 23 25 Na 0.13560969732713 0.23121889916093 0.48710069416143 22.990 > 25 26 Na 0.13560969732713 0.73121889916093 0.48710069416143 22.990 > 25 27 Na 0.86439030267286 0.48121889916093 0.01289930583857 22.990 > 27 28 Na 0.86439030267286 0.98121889916093 0.01289930583857 22.990 > 27 29 Na 0.86439030267286 0.26878110083907 0.51289930583857 22.990 > 29 30 Na 0.86439030267286 0.76878110083907 0.51289930583857 22.990 > 29 31 Na 0.13560969732713 0.01878110083907 0.98710069416143 22.990 > 31 32 Na 0.13560969732713 0.51878110083907 0.98710069416143 22.990 > 31 33 Al 0.68686111764162 0.35663710927169 0.84214470871580 26.982 > 33 34 Al 0.68686111764162 0.85663710927169 0.84214470871580 26.982 > 33 35 Al 0.40690968670547 0.38436056391639 0.23884338049142 26.982 > 35 36 Al 0.40690968670547 0.88436056391639 0.23884338049142 26.982 > 35 37 Al 0.40690968670547 0.36563943608361 0.73884338049142 26.982 > 37 38 Al 0.40690968670547 0.86563943608361 0.73884338049142 26.982 > 37 39 Al 0.59309031329453 0.11563943608361 0.76115661950858 26.982 > 39 40 Al 0.59309031329453 0.61563943608361 0.76115661950858 26.982 > 39 41 Al 0.81343209188160 0.13023270049114 0.33406393901917 26.982 > 41 42 Al 0.81343209188160 0.63023270049114 0.33406393901917 26.982 > 41 43 Al 0.18656790811840 0.38023270049114 0.16593606098083 26.982 > 43 44 Al 0.18656790811840 0.88023270049114 0.16593606098083 26.982 > 43 45 Al 0.18656790811840 0.36976729950886 0.66593606098083 26.982 > 45 46 Al 0.18656790811840 0.86976729950886 0.66593606098083 26.982 > 45 47 Al 0.81343209188160 0.11976729950886 0.83406393901917 26.982 > 47 48 Al 0.81343209188160 0.61976729950886 0.83406393901917 26.982 > 47 49 Al 0.09590180301058 0.14231138557377 0.22740439500111 26.982 > 49 50 Al 0.09590180301058 0.64231138557377 0.22740439500111 26.982 > 49 51 Al 0.90409819698942 0.39231138557377 0.27259560499889 26.982 > 51 52 Al 0.90409819698942 0.89231138557377 0.27259560499889 26.982 > 51 53 Al 0.90409819698942 0.35768861442623 0.77259560499889 26.982 > 53 54 Al 0.90409819698942 0.85768861442623 0.77259560499889 26.982 > 53 55 Al 0.09590180301058 0.10768861442623 0.72740439500111 26.982 > 55 56 Al 0.09590180301058 0.60768861442623 0.72740439500111 26.982 > 55 57 Al 0.31313888235838 0.10663710927169 0.65785529128420 26.982 > 57 58 Al 0.31313888235838 0.60663710927169 0.65785529128420 26.982 > 57 59 Al 0.68686111764162 0.39336289072831 0.34214470871580 26.982 > 59 60 Al 0.68686111764162 0.89336289072831 0.34214470871580 26.982 > 59 61 Al 0.31313888235838 0.14336289072831 0.15785529128420 26.982 > 61 62 Al 0.31313888235838 0.64336289072831 0.15785529128420 26.982 > 61 63 Al 0.59309031329453 0.13436056391639 0.26115661950858 26.982 > 63 64 Al 0.59309031329453 0.63436056391639 0.26115661950858 26.982 > 63 65 Sb 0.84275342393602 0.27848853553397 0.92267676331406 121.760 > 65 66 Sb 0.84275342393602 0.77848853553397 0.92267676331406 121.760 > 65 67 Sb 0.02490305305008 0.26940935968702 0.66579686904622 121.760 > 67 68 Sb 0.02490305305008 0.76940935968702 0.66579686904622 121.760 > 67 69 Sb 0.02490305305008 0.48059064031298 0.16579686904622 121.760 > 69 70 Sb 0.02490305305008 0.98059064031298 0.16579686904622 121.760 > 69 71 Sb 0.97509694694992 0.23059064031298 0.33420313095378 121.760 > 71 72 Sb 0.97509694694992 0.73059064031298 0.33420313095378 121.760 > 71 73 Sb 0.97509694694992 0.01940935968702 0.83420313095378 121.760 > 73 74 Sb 0.97509694694992 0.51940935968702 0.83420313095378 121.760 > 73 75 Sb 0.15724657606398 0.02848853553397 0.57732323668594 121.760 > 75 76 Sb 0.15724657606398 0.52848853553397 0.57732323668594 121.760 > 75 77 Sb 0.15724657606398 0.22151146446603 0.07732323668594 121.760 > 77 78 Sb 0.15724657606398 0.72151146446603 0.07732323668594 121.760 > 77 79 Sb 0.84275342393602 0.47151146446603 0.42267676331406 121.760 > 79 80 Sb 0.84275342393602 0.97151146446603 0.42267676331406 121.760 > 79 81 Sb 0.66231542567402 0.02901765945834 0.90672757431291 121.760 > 81 82 Sb 0.66231542567402 0.52901765945835 0.90672757431291 121.760 > 81 83 Sb 0.33768457432598 0.27901765945835 0.59327242568709 121.760 > 83 84 Sb 0.33768457432598 0.77901765945835 0.59327242568709 121.760 > 83 85 Sb 0.33768457432598 0.47098234054165 0.09327242568709 121.760 > 85 86 Sb 0.33768457432598 0.97098234054165 0.09327242568709 121.760 > 85 87 Sb 0.66231542567402 0.22098234054165 0.40672757431291 121.760 > 87 88 Sb 0.66231542567402 0.72098234054165 0.40672757431291 121.760 > 87 89 Sb 0.75203156420901 0.08470928356005 0.17092218465211 121.760 > 89 90 Sb 0.75203156420901 0.58470928356005 0.17092218465211 121.760 > 89 91 Sb 0.24796843579099 0.33470928356005 0.32907781534789 121.760 > 91 92 Sb 0.24796843579099 0.83470928356005 0.32907781534789 121.760 > 91 93 Sb 0.24796843579099 0.41529071643995 0.82907781534789 121.760 > 93 94 Sb 0.24796843579099 0.91529071643995 0.82907781534789 121.760 > 93 95 Sb 0.75203156420901 0.16529071643995 0.67092218465211 121.760 > 95 96 Sb 0.75203156420901 0.66529071643995 0.67092218465211 121.760 > 95 97 Sb 0.52022848397270 0.26384657891029 0.84555289545503 121.760 > 97 98 Sb 0.52022848397270 0.76384657891029 0.84555289545503 121.760 > 97 99 Sb 0.47977151602730 0.01384657891029 0.65444710454497 121.760 > 99 100 Sb 0.47977151602730 0.51384657891029 0.65444710454497 121.760 > 99 101 Sb 0.47977151602730 0.23615342108971 0.15444710454497 121.760 > 101 102 Sb 0.47977151602730 0.73615342108971 0.15444710454497 121.760 > 101 103 Sb 0.52022848397270 0.48615342108971 0.34555289545503 121.760 > 103 104 Sb 0.52022848397270 0.98615342108971 0.34555289545503 121.760 > 103 105 Sb 0.74493500421434 0.37961107988137 0.17632886818457 121.760 > 105 106 Sb 0.74493500421434 0.87961107988137 0.17632886818457 121.760 > 105 107 Sb 0.25506499578566 0.12961107988137 0.32367113181543 121.760 > 107 108 Sb 0.25506499578566 0.62961107988137 0.32367113181543 121.760 > 107 109 Sb 0.25506499578566 0.12038892011863 0.82367113181543 121.760 > 109 110 Sb 0.25506499578566 0.62038892011863 0.82367113181543 121.760 > 109 111 Sb 0.74493500421434 0.37038892011863 0.67632886818457 121.760 > 111 112 Sb 0.74493500421434 0.87038892011863 0.67632886818457 121.760 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 15.9552423 0.0000000 0.1612889 0.0000000 15.0222362 0.0000000 0.1612866 0.0000000 11.3442340 -------------------------- Born effective charges -------------------------- 1 Na 1.6132815 0.1276385 -0.0833044 0.2623167 1.1841454 -0.1115185 -0.1504601 -0.0931822 1.5386733 2 Na 1.6132815 -0.1276385 -0.0833044 -0.2623167 1.1841454 0.1115185 -0.1504601 0.0931822 1.5386733 3 Na 1.6132815 0.1276385 -0.0833044 0.2623167 1.1841454 -0.1115185 -0.1504601 -0.0931822 1.5386733 4 Na 1.6132815 -0.1276385 -0.0833044 -0.2623167 1.1841454 0.1115185 -0.1504601 0.0931822 1.5386733 5 Na 1.6914907 0.0612486 0.1014752 0.0725840 1.3972390 0.0508128 0.1047329 0.1367934 1.5152507 6 Na 1.6914907 -0.0612486 0.1014752 -0.0725840 1.3972390 -0.0508128 0.1047329 -0.1367934 1.5152507 7 Na 1.6914907 0.0612486 0.1014752 0.0725840 1.3972390 0.0508128 0.1047329 0.1367934 1.5152507 8 Na 1.6914907 -0.0612486 0.1014752 -0.0725840 1.3972390 -0.0508128 0.1047329 -0.1367934 1.5152507 9 Na 1.3061742 0.0511958 -0.0291192 0.0213238 1.1431329 0.0197947 -0.0638356 -0.0818979 2.1583010 10 Na 1.3061742 -0.0511958 -0.0291192 -0.0213238 1.1431329 -0.0197947 -0.0638356 0.0818979 2.1583010 11 Na 1.3061742 0.0511958 -0.0291192 0.0213238 1.1431329 0.0197947 -0.0638356 -0.0818979 2.1583010 12 Na 1.3061742 -0.0511958 -0.0291192 -0.0213238 1.1431329 -0.0197947 -0.0638356 0.0818979 2.1583010 13 Na 1.3529389 -0.0232870 0.0789978 0.0677830 0.9915991 -0.0032554 0.0765763 -0.1247439 2.0993624 14 Na 1.3529389 0.0232870 0.0789978 -0.0677830 0.9915991 0.0032554 0.0765763 0.1247439 2.0993624 15 Na 1.3529389 -0.0232870 0.0789978 0.0677830 0.9915991 -0.0032554 0.0765763 -0.1247439 2.0993624 16 Na 1.3529389 0.0232870 0.0789978 -0.0677830 0.9915991 0.0032554 0.0765763 0.1247439 2.0993624 17 Al 2.4962434 0.1835288 -0.1014294 -0.3425589 1.9747048 0.6659313 0.3245044 0.1140252 0.6321573 18 Al 2.1391468 0.0766760 0.4842057 0.2017286 1.8483791 0.3136022 0.4025632 0.0487381 0.5735262 19 Al 2.1391468 -0.0766760 0.4842057 -0.2017286 1.8483791 -0.3136022 0.4025632 -0.0487381 0.5735262 20 Al 2.1391468 0.0766760 0.4842057 0.2017286 1.8483791 0.3136022 0.4025632 0.0487381 0.5735262 21 Al 2.4612402 0.2551991 -0.0584781 0.0065015 2.1734469 0.2485404 -0.2058127 0.0479485 0.5075929 22 Al 2.4612402 -0.2551991 -0.0584781 -0.0065015 2.1734469 -0.2485404 -0.2058127 -0.0479485 0.5075929 23 Al 2.4612402 0.2551991 -0.0584781 0.0065015 2.1734469 0.2485404 -0.2058127 0.0479485 0.5075929 24 Al 2.4612402 -0.2551991 -0.0584781 -0.0065015 2.1734469 -0.2485404 -0.2058127 -0.0479485 0.5075929 25 Al 2.2071317 0.2013547 -0.8419744 0.6397669 1.8729294 0.8281541 -0.3288188 0.1712453 0.8095552 26 Al 2.2071317 -0.2013547 -0.8419744 -0.6397669 1.8729294 -0.8281541 -0.3288188 -0.1712453 0.8095552 27 Al 2.2071317 0.2013547 -0.8419744 0.6397669 1.8729294 0.8281541 -0.3288188 0.1712453 0.8095552 28 Al 2.2071317 -0.2013547 -0.8419744 -0.6397669 1.8729294 -0.8281541 -0.3288188 -0.1712453 0.8095552 29 Al 2.4962434 -0.1835288 -0.1014294 0.3425589 1.9747048 -0.6659313 0.3245044 -0.1140252 0.6321573 30 Al 2.4962434 -0.1835288 -0.1014294 0.3425589 1.9747048 -0.6659313 0.3245044 -0.1140252 0.6321573 31 Al 2.4962434 0.1835288 -0.1014294 -0.3425589 1.9747048 0.6659313 0.3245044 0.1140252 0.6321573 32 Al 2.1391468 -0.0766760 0.4842057 -0.2017286 1.8483791 -0.3136022 0.4025632 -0.0487381 0.5735262 33 Sb -2.9884664 -0.1344007 0.0164452 0.2313492 -2.5099725 0.0685003 -0.5548010 0.1329982 -2.0617506 34 Sb -2.9032231 -0.0569114 -0.0028457 0.3380694 -2.8173789 0.0344111 0.2301020 0.0255739 -1.2846157 35 Sb -2.9032231 0.0569114 -0.0028457 -0.3380694 -2.8173789 -0.0344111 0.2301020 -0.0255739 -1.2846157 36 Sb -2.9032231 -0.0569114 -0.0028457 0.3380694 -2.8173789 0.0344111 0.2301020 0.0255739 -1.2846157 37 Sb -2.9032231 0.0569114 -0.0028457 -0.3380694 -2.8173789 -0.0344111 0.2301020 -0.0255739 -1.2846157 38 Sb -2.9884664 0.1344007 0.0164452 -0.2313492 -2.5099725 -0.0685003 -0.5548010 -0.1329982 -2.0617506 39 Sb -2.9884664 -0.1344007 0.0164452 0.2313492 -2.5099725 0.0685003 -0.5548010 0.1329982 -2.0617506 40 Sb -2.9884664 0.1344007 0.0164452 -0.2313492 -2.5099725 -0.0685003 -0.5548010 -0.1329982 -2.0617506 41 Sb -2.8189151 0.0863072 0.1043858 -0.4487324 -2.9854467 0.3555628 0.3423149 0.1955090 -1.9807010 42 Sb -2.8189151 -0.0863072 0.1043858 0.4487324 -2.9854467 -0.3555628 0.3423149 -0.1955090 -1.9807010 43 Sb -2.8189151 0.0863072 0.1043858 -0.4487324 -2.9854467 0.3555628 0.3423149 0.1955090 -1.9807010 44 Sb -2.8189151 -0.0863072 0.1043858 0.4487324 -2.9854467 -0.3555628 0.3423149 -0.1955090 -1.9807010 45 Sb -1.7147644 -0.2116246 0.2471986 0.2424266 -1.1840946 -0.3642356 0.0942889 0.3254478 -1.5128867 46 Sb -1.7147644 0.2116246 0.2471986 -0.2424266 -1.1840946 0.3642356 0.0942889 -0.3254478 -1.5128867 47 Sb -1.7147644 -0.2116246 0.2471986 0.2424266 -1.1840946 -0.3642356 0.0942889 0.3254478 -1.5128867 48 Sb -1.7147644 0.2116246 0.2471986 -0.2424266 -1.1840946 0.3642356 0.0942889 -0.3254478 -1.5128867 49 Sb -2.8912210 -0.0119416 0.0635847 0.4434146 -2.3840235 -0.2020352 -0.2808104 -0.0661030 -1.3507303 50 Sb -2.8912210 0.0119416 0.0635847 -0.4434146 -2.3840235 0.2020352 -0.2808104 0.0661030 -1.3507303 51 Sb -2.8912210 -0.0119416 0.0635847 0.4434146 -2.3840235 -0.2020352 -0.2808104 -0.0661030 -1.3507303 52 Sb -2.8912210 0.0119416 0.0635847 -0.4434146 -2.3840235 0.2020352 -0.2808104 0.0661030 -1.3507303 53 Sb -1.9510575 0.1509755 0.0208580 -0.0622793 -0.7046602 0.2642993 0.0094560 -0.1883151 -1.6437348 54 Sb -1.9510575 -0.1509755 0.0208580 0.0622793 -0.7046602 -0.2642993 0.0094560 0.1883151 -1.6437348 55 Sb -1.9510575 0.1509755 0.0208580 -0.0622793 -0.7046602 0.2642993 0.0094560 -0.1883151 -1.6437348 56 Sb -1.9510575 -0.1509755 0.0208580 0.0622793 -0.7046602 -0.2642993 0.0094560 0.1883151 -1.6437348 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 7 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.36, Number of G-points: 309, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/28) ======================= 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 28 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 0.659 ( 0.000 0.000 0.000) 0.000 0.872 ( 0.000 0.000 0.000) 0.000 0.910 ( 0.000 0.000 0.000) 0.000 1.160 ( 0.000 0.000 0.000) 0.000 1.184 ( 0.000 0.000 0.000) 0.000 1.186 ( 0.000 0.000 0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 1.250 ( 0.000 0.000 0.000) 0.000 1.278 ( 0.000 0.000 0.000) 0.000 1.301 ( 0.000 0.000 0.000) 0.000 1.336 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.597 ( 0.000 0.000 0.000) 0.000 1.601 ( 0.000 0.000 0.000) 0.000 1.612 ( 0.000 0.000 0.000) 0.000 1.662 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 1.682 ( 0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 0.000) 0.000 1.717 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 1.845 ( 0.000 0.000 0.000) 0.000 1.918 ( 0.000 0.000 0.000) 0.000 1.948 ( 0.000 0.000 0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 2.002 ( 0.000 0.000 0.000) 0.000 2.030 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.138 ( 0.000 0.000 0.000) 0.000 2.149 ( 0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.165 ( 0.000 0.000 0.000) 0.000 2.208 ( 0.000 0.000 0.000) 0.000 2.217 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.375 ( 0.000 0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 2.414 ( 0.000 0.000 0.000) 0.000 2.427 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.473 ( 0.000 0.000 0.000) 0.000 2.558 ( 0.000 0.000 0.000) 0.000 2.563 ( 0.000 0.000 0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.725 ( 0.000 0.000 0.000) 0.000 2.811 ( 0.000 0.000 0.000) 0.000 2.818 ( 0.000 0.000 0.000) 0.000 2.836 ( 0.000 0.000 0.000) 0.000 2.906 ( 0.000 0.000 0.000) 0.000 2.914 ( 0.000 0.000 0.000) 0.000 2.997 ( 0.000 0.000 0.000) 0.000 3.034 ( 0.000 0.000 0.000) 0.000 3.120 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.176 ( 0.000 0.000 0.000) 0.000 3.179 ( 0.000 0.000 0.000) 0.000 3.220 ( 0.000 0.000 0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 3.329 ( 0.000 0.000 0.000) 0.000 3.352 ( 0.000 0.000 0.000) 0.000 3.374 ( 0.000 0.000 0.000) 0.000 3.396 ( 0.000 0.000 0.000) 0.000 3.401 ( 0.000 0.000 0.000) 0.000 3.441 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.475 ( 0.000 0.000 0.000) 0.000 3.494 ( 0.000 0.000 0.000) 0.000 3.573 ( 0.000 0.000 0.000) 0.000 3.617 ( 0.000 0.000 0.000) 0.000 3.618 ( 0.000 0.000 0.000) 0.000 3.674 ( 0.000 0.000 0.000) 0.000 3.682 ( 0.000 0.000 0.000) 0.000 3.701 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 3.772 ( 0.000 0.000 0.000) 0.000 3.809 ( 0.000 0.000 0.000) 0.000 3.867 ( 0.000 0.000 0.000) 0.000 3.882 ( 0.000 0.000 0.000) 0.000 3.951 ( 0.000 0.000 0.000) 0.000 3.973 ( 0.000 0.000 0.000) 0.000 4.036 ( 0.000 0.000 0.000) 0.000 4.038 ( 0.000 0.000 0.000) 0.000 4.052 ( 0.000 0.000 0.000) 0.000 4.140 ( 0.000 0.000 0.000) 0.000 4.188 ( 0.000 0.000 0.000) 0.000 4.238 ( 0.000 0.000 0.000) 0.000 4.250 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 0.000 0.000) 0.000 4.415 ( 0.000 0.000 0.000) 0.000 4.439 ( 0.000 0.000 0.000) 0.000 4.572 ( 0.000 0.000 0.000) 0.000 4.578 ( 0.000 0.000 0.000) 0.000 4.586 ( 0.000 0.000 0.000) 0.000 4.630 ( 0.000 0.000 0.000) 0.000 4.701 ( 0.000 0.000 0.000) 0.000 4.771 ( 0.000 0.000 0.000) 0.000 4.802 ( 0.000 0.000 0.000) 0.000 4.989 ( 0.000 0.000 0.000) 0.000 5.136 ( 0.000 0.000 0.000) 0.000 5.163 ( 0.000 0.000 0.000) 0.000 5.175 ( 0.000 0.000 0.000) 0.000 5.290 ( 0.000 0.000 0.000) 0.000 7.066 ( 0.000 0.000 0.000) 0.000 7.091 ( 0.000 0.000 0.000) 0.000 7.137 ( 0.000 0.000 0.000) 0.000 7.142 ( 0.000 0.000 0.000) 0.000 7.255 ( 0.000 0.000 0.000) 0.000 7.261 ( 0.000 0.000 0.000) 0.000 7.316 ( 0.000 0.000 0.000) 0.000 7.344 ( 0.000 0.000 0.000) 0.000 7.744 ( 0.000 0.000 0.000) 0.000 7.754 ( 0.000 0.000 0.000) 0.000 7.840 ( 0.000 0.000 0.000) 0.000 7.847 ( 0.000 0.000 0.000) 0.000 7.879 ( 0.000 0.000 0.000) 0.000 7.922 ( 0.000 0.000 0.000) 0.000 7.931 ( 0.000 0.000 0.000) 0.000 7.932 ( 0.000 0.000 0.000) 0.000 7.935 ( 0.000 0.000 0.000) 0.000 7.944 ( 0.000 0.000 0.000) 0.000 8.046 ( 0.000 0.000 0.000) 0.000 8.062 ( 0.000 0.000 0.000) 0.000 8.185 ( 0.000 0.000 0.000) 0.000 8.191 ( 0.000 0.000 0.000) 0.000 8.338 ( 0.000 0.000 0.000) 0.000 8.359 ( 0.000 0.000 0.000) 0.000 8.545 ( 0.000 0.000 0.000) 0.000 8.565 ( 0.000 0.000 0.000) 0.000 8.586 ( 0.000 0.000 0.000) 0.000 8.605 ( 0.000 0.000 0.000) 0.000 8.643 ( 0.000 0.000 0.000) 0.000 8.668 ( 0.000 0.000 0.000) 0.000 8.681 ( 0.000 0.000 0.000) 0.000 8.727 ( 0.000 0.000 0.000) 0.000 8.743 ( 0.000 0.000 0.000) 0.000 8.755 ( 0.000 0.000 0.000) 0.000 8.828 ( 0.000 0.000 0.000) 0.000 8.867 ( 0.000 0.000 0.000) 0.000 8.946 ( 0.000 0.000 0.000) 0.000 8.987 ( 0.000 0.000 0.000) 0.000 8.995 ( 0.000 0.000 0.000) 0.000 9.056 ( 0.000 0.000 0.000) 0.000 9.065 ( 0.000 0.000 0.000) 0.000 9.120 ( 0.000 0.000 0.000) 0.000 9.247 ( 0.000 0.000 0.000) 0.000 9.257 ( 0.000 0.000 0.000) 0.000 9.499 ( 0.000 0.000 0.000) 0.000 9.521 ( 0.000 0.000 0.000) 0.000 9.553 ( 0.000 0.000 0.000) 0.000 9.583 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/28) ======================= q-point: ( 0.25 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( 17.391 0.000 -1.168) 17.431 0.332 ( 17.813 0.000 -1.323) 17.862 0.596 ( 30.932 0.000 0.513) 30.936 0.757 ( 10.510 0.000 1.522) 10.620 0.828 ( -6.237 0.000 0.341) 6.246 0.939 ( 3.504 0.000 -1.911) 3.991 0.955 ( -16.171 0.000 -0.413) 16.176 1.109 ( -7.667 0.000 -2.196) 7.975 1.143 ( -0.156 0.000 3.171) 3.175 1.189 ( -0.519 0.000 1.704) 1.781 1.214 ( -8.876 0.000 -1.932) 9.084 1.326 ( 0.910 0.000 1.394) 1.664 1.379 ( -2.258 0.000 1.875) 2.935 1.387 ( 9.349 0.000 0.089) 9.350 1.420 ( 3.581 0.000 1.062) 3.735 1.477 ( 10.543 0.000 2.020) 10.734 1.487 ( -4.762 0.000 -0.322) 4.773 1.499 ( -7.605 0.000 -0.956) 7.665 1.561 ( 8.872 0.000 0.713) 8.900 1.573 ( -0.989 0.000 -1.539) 1.829 1.619 ( 2.896 0.000 -0.779) 2.998 1.641 ( 1.455 0.000 -0.175) 1.466 1.705 ( 0.557 0.000 -2.381) 2.445 1.735 ( 2.595 0.000 -1.628) 3.063 1.758 ( 2.570 0.000 -1.496) 2.974 1.768 ( -3.974 0.000 -0.520) 4.008 1.809 ( 1.478 0.000 1.652) 2.217 1.825 ( 3.389 0.000 0.431) 3.416 1.904 ( -1.633 0.000 -1.300) 2.088 1.905 ( -1.592 0.000 -0.031) 1.593 1.930 ( 0.441 0.000 -1.645) 1.703 1.933 ( 2.992 0.000 -0.877) 3.118 1.985 ( -7.322 0.000 -0.662) 7.352 1.991 ( -1.669 0.000 0.853) 1.875 2.026 ( -3.497 0.000 3.830) 5.186 2.073 ( -3.414 0.000 -0.600) 3.466 2.098 ( -3.055 0.000 1.081) 3.241 2.119 ( 0.776 0.000 0.783) 1.103 2.149 ( -0.297 0.000 0.909) 0.956 2.152 ( -0.726 0.000 -1.464) 1.634 2.181 ( -3.570 0.000 1.946) 4.066 2.211 ( -2.074 0.000 -1.781) 2.734 2.218 ( 1.016 0.000 -0.934) 1.381 2.225 ( 0.254 0.000 1.448) 1.470 2.281 ( -0.513 0.000 0.178) 0.543 2.293 ( -2.244 0.000 0.058) 2.244 2.344 ( -2.773 0.000 1.789) 3.299 2.367 ( -2.426 0.000 -1.882) 3.070 2.404 ( -0.218 0.000 -0.418) 0.472 2.409 ( 0.870 0.000 -0.618) 1.067 2.442 ( -0.682 0.000 -1.362) 1.524 2.482 ( -1.020 0.000 -2.211) 2.435 2.525 ( 0.463 0.000 0.776) 0.904 2.558 ( 1.925 0.000 2.615) 3.247 2.596 ( -0.282 0.000 0.855) 0.900 2.620 ( 2.270 0.000 -0.522) 2.329 2.673 ( -1.454 0.000 3.125) 3.446 2.691 ( -1.292 0.000 -2.002) 2.383 2.731 ( 0.162 0.000 -0.620) 0.641 2.756 ( -3.702 0.000 0.102) 3.703 2.835 ( -0.267 0.000 -2.106) 2.123 2.835 ( 5.962 0.000 -2.430) 6.439 2.896 ( -1.259 0.000 1.694) 2.110 2.973 ( 2.412 0.000 1.691) 2.945 3.017 ( 1.465 0.000 0.721) 1.633 3.042 ( 0.914 0.000 -0.512) 1.047 3.067 ( -2.687 0.000 -0.235) 2.697 3.103 ( -1.018 0.000 -1.332) 1.676 3.130 ( -2.800 0.000 -3.890) 4.793 3.131 ( -3.904 0.000 -1.732) 4.272 3.171 ( -1.899 0.000 0.892) 2.098 3.211 ( -3.930 0.000 3.062) 4.982 3.243 ( 0.138 0.000 0.503) 0.522 3.305 ( 1.949 0.000 0.120) 1.953 3.340 ( 2.233 0.000 5.279) 5.732 3.356 ( 0.580 0.000 0.357) 0.681 3.363 ( -0.410 0.000 -0.257) 0.484 3.379 ( -1.947 0.000 -4.520) 4.922 3.410 ( 1.495 0.000 1.710) 2.272 3.443 ( -2.163 0.000 1.185) 2.467 3.452 ( 3.086 0.000 -0.575) 3.139 3.463 ( 1.921 0.000 0.016) 1.921 3.495 ( -0.290 0.000 1.496) 1.524 3.526 ( -0.190 0.000 -2.962) 2.968 3.570 ( -0.653 0.000 -1.245) 1.406 3.599 ( -1.847 0.000 -0.720) 1.982 3.654 ( 3.718 0.000 -0.780) 3.799 3.687 ( 1.572 0.000 3.992) 4.290 3.707 ( 0.190 0.000 3.101) 3.107 3.741 ( 1.321 0.000 -2.906) 3.192 3.742 ( 1.972 0.000 1.940) 2.766 3.776 ( 0.297 0.000 2.001) 2.023 3.798 ( -0.768 0.000 -2.505) 2.620 3.862 ( -1.935 0.000 -1.737) 2.600 3.872 ( 0.116 0.000 1.960) 1.963 3.961 ( 0.970 0.000 -2.097) 2.310 3.989 ( 0.982 0.000 -1.220) 1.566 4.030 ( -0.676 0.000 2.799) 2.879 4.042 ( 0.406 0.000 0.415) 0.580 4.054 ( -0.008 0.000 -0.723) 0.723 4.167 ( 2.734 0.000 -0.261) 2.746 4.197 ( 1.083 0.000 -0.512) 1.198 4.229 ( -1.268 0.000 -1.368) 1.865 4.266 ( 0.587 0.000 4.498) 4.536 4.279 ( -1.324 0.000 4.045) 4.256 4.346 ( -2.810 0.000 -0.882) 2.945 4.409 ( -0.369 0.000 -1.209) 1.264 4.498 ( 1.308 0.000 -0.617) 1.446 4.593 ( 1.073 0.000 -4.171) 4.307 4.595 ( 1.682 0.000 -0.307) 1.710 4.616 ( 4.172 0.000 -2.394) 4.810 4.680 ( 5.489 0.000 -0.950) 5.570 4.694 ( -0.517 0.000 0.758) 0.918 4.755 ( -2.358 0.000 0.597) 2.433 4.784 ( -1.777 0.000 1.561) 2.365 4.997 ( -0.327 0.000 1.176) 1.220 5.036 ( -8.428 0.000 -0.276) 8.433 5.178 ( 0.289 0.000 -0.831) 0.880 5.214 ( -0.461 0.000 0.984) 1.087 5.304 ( 0.632 0.000 -0.278) 0.691 7.072 ( 0.588 0.000 0.026) 0.589 7.094 ( 0.327 0.000 -0.059) 0.332 7.132 ( -0.519 0.000 -0.005) 0.519 7.133 ( -0.921 0.000 -0.006) 0.921 7.272 ( 0.979 0.000 0.309) 1.027 7.298 ( -0.453 0.000 -0.591) 0.744 7.319 ( 0.191 0.000 0.781) 0.804 7.339 ( -0.624 0.000 -0.460) 0.775 7.773 ( 1.751 0.000 0.064) 1.753 7.777 ( 1.155 0.000 0.171) 1.167 7.852 ( 1.137 0.000 -0.102) 1.142 7.861 ( 1.580 0.000 -0.001) 1.580 7.890 ( -1.379 0.000 -0.056) 1.380 7.919 ( -0.556 0.000 0.118) 0.568 7.944 ( 0.158 0.000 -0.292) 0.332 7.948 ( 0.964 0.000 -0.036) 0.965 7.963 ( 1.087 0.000 0.219) 1.109 7.975 ( -3.160 0.000 0.726) 3.243 8.039 ( -0.202 0.000 -0.119) 0.235 8.071 ( 0.534 0.000 0.061) 0.538 8.198 ( 1.246 0.000 -0.746) 1.452 8.343 ( 0.155 0.000 0.952) 0.964 8.364 ( 0.431 0.000 -0.042) 0.433 8.458 ( 0.141 0.000 -0.056) 0.152 8.546 ( -0.230 0.000 0.701) 0.738 8.548 ( -0.978 0.000 -0.179) 0.994 8.589 ( -0.802 0.000 0.094) 0.807 8.599 ( -1.356 0.000 0.075) 1.358 8.660 ( 1.110 0.000 -0.017) 1.110 8.680 ( 1.363 0.000 0.227) 1.382 8.721 ( 1.877 0.000 -0.591) 1.968 8.728 ( -0.979 0.000 -0.360) 1.044 8.733 ( 0.762 0.000 0.181) 0.783 8.791 ( -1.904 0.000 -0.311) 1.929 8.792 ( 3.232 0.000 -0.681) 3.303 8.853 ( -0.737 0.000 0.286) 0.791 8.952 ( -1.637 0.000 1.699) 2.359 8.965 ( -2.737 0.000 -0.113) 2.739 9.019 ( 0.760 0.000 0.679) 1.020 9.073 ( -0.033 0.000 -1.438) 1.438 9.099 ( 4.399 0.000 -0.666) 4.449 9.122 ( 0.987 0.000 0.641) 1.177 9.241 ( -0.838 0.000 -0.054) 0.840 9.261 ( 0.108 0.000 -0.713) 0.721 9.465 ( -2.713 0.000 -0.042) 2.714 9.497 ( -2.103 0.000 -0.158) 2.109 9.577 ( 1.269 0.000 -0.983) 1.605 9.588 ( 0.297 0.000 0.320) 0.436 ======================= Grid point 2 (3/28) ======================= q-point: (-0.50 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 0.000 0.000 -0.000) 0.000 0.572 ( 0.000 0.000 -0.000) 0.000 0.672 ( -0.000 0.000 -0.000) 0.000 0.694 ( -0.000 0.000 -0.000) 0.000 0.914 ( 0.000 0.000 0.000) 0.000 0.950 ( -0.000 0.000 -0.000) 0.000 1.007 ( 0.000 0.000 -0.000) 0.000 1.074 ( -0.000 0.000 -0.000) 0.000 1.130 ( 0.000 0.000 0.000) 0.000 1.146 ( -0.000 0.000 -0.000) 0.000 1.208 ( 0.000 0.000 -0.000) 0.000 1.228 ( -0.000 0.000 0.000) 0.000 1.237 ( -0.000 0.000 0.000) 0.000 1.406 ( 0.000 0.000 -0.000) 0.000 1.426 ( 0.000 0.000 -0.000) 0.000 1.516 ( 0.000 0.000 -0.000) 0.000 1.521 ( 0.000 0.000 -0.000) 0.000 1.562 ( 0.000 0.000 0.000) 0.000 1.644 ( -0.000 0.000 0.000) 0.000 1.655 ( 0.000 0.000 0.000) 0.000 1.664 ( 0.000 0.000 -0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.733 ( 0.000 0.000 -0.000) 0.000 1.768 ( 0.000 0.000 0.000) 0.000 1.777 ( -0.000 0.000 -0.000) 0.000 1.803 ( -0.000 0.000 -0.000) 0.000 1.807 ( 0.000 0.000 -0.000) 0.000 1.820 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 1.883 ( 0.000 0.000 -0.000) 0.000 1.911 ( -0.000 0.000 0.000) 0.000 1.978 ( 0.000 0.000 -0.000) 0.000 1.996 ( 0.000 0.000 -0.000) 0.000 1.998 ( 0.000 0.000 -0.000) 0.000 2.058 ( 0.000 0.000 -0.000) 0.000 2.086 ( 0.000 0.000 -0.000) 0.000 2.090 ( 0.000 0.000 0.000) 0.000 2.112 ( -0.000 0.000 -0.000) 0.000 2.171 ( 0.000 0.000 -0.000) 0.000 2.173 ( -0.000 0.000 0.000) 0.000 2.186 ( 0.000 0.000 -0.000) 0.000 2.232 ( 0.000 0.000 -0.000) 0.000 2.269 ( 0.000 0.000 -0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.278 ( -0.000 0.000 0.000) 0.000 2.279 ( 0.000 0.000 0.000) 0.000 2.339 ( -0.000 0.000 0.000) 0.000 2.416 ( -0.000 0.000 -0.000) 0.000 2.420 ( 0.000 0.000 0.000) 0.000 2.421 ( 0.000 0.000 -0.000) 0.000 2.458 ( 0.000 0.000 -0.000) 0.000 2.568 ( 0.000 0.000 -0.000) 0.000 2.588 ( -0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 -0.000) 0.000 2.606 ( -0.000 0.000 0.000) 0.000 2.637 ( 0.000 0.000 0.000) 0.000 2.686 ( 0.000 0.000 0.000) 0.000 2.690 ( -0.000 0.000 -0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 2.832 ( 0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 -0.000) 0.000 2.955 ( -0.000 0.000 0.000) 0.000 2.972 ( 0.000 0.000 -0.000) 0.000 3.038 ( 0.000 0.000 -0.000) 0.000 3.048 ( -0.000 0.000 -0.000) 0.000 3.058 ( 0.000 0.000 0.000) 0.000 3.070 ( 0.000 0.000 -0.000) 0.000 3.082 ( 0.000 0.000 -0.000) 0.000 3.104 ( 0.000 0.000 0.000) 0.000 3.132 ( -0.000 0.000 -0.000) 0.000 3.176 ( 0.000 0.000 -0.000) 0.000 3.243 ( 0.000 0.000 0.000) 0.000 3.339 ( -0.000 0.000 -0.000) 0.000 3.345 ( 0.000 0.000 -0.000) 0.000 3.360 ( 0.000 0.000 -0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 -0.000) 0.000 3.445 ( 0.000 0.000 0.000) 0.000 3.481 ( -0.000 0.000 0.000) 0.000 3.482 ( 0.000 0.000 -0.000) 0.000 3.484 ( 0.000 0.000 -0.000) 0.000 3.520 ( 0.000 0.000 0.000) 0.000 3.567 ( 0.000 0.000 -0.000) 0.000 3.569 ( -0.000 0.000 0.000) 0.000 3.695 ( 0.000 0.000 -0.000) 0.000 3.697 ( 0.000 0.000 -0.000) 0.000 3.721 ( -0.000 0.000 0.000) 0.000 3.745 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 0.000) 0.000 3.776 ( 0.000 0.000 0.000) 0.000 3.819 ( 0.000 0.000 0.000) 0.000 3.828 ( -0.000 0.000 -0.000) 0.000 3.871 ( 0.000 0.000 -0.000) 0.000 3.970 ( 0.000 0.000 0.000) 0.000 3.997 ( -0.000 0.000 -0.000) 0.000 4.021 ( 0.000 0.000 0.000) 0.000 4.048 ( 0.000 0.000 0.000) 0.000 4.051 ( -0.000 0.000 -0.000) 0.000 4.207 ( 0.000 0.000 -0.000) 0.000 4.214 ( -0.000 0.000 -0.000) 0.000 4.215 ( -0.000 0.000 -0.000) 0.000 4.260 ( 0.000 0.000 0.000) 0.000 4.280 ( -0.000 0.000 0.000) 0.000 4.298 ( 0.000 0.000 0.000) 0.000 4.406 ( 0.000 0.000 -0.000) 0.000 4.507 ( 0.000 0.000 0.000) 0.000 4.610 ( 0.000 0.000 -0.000) 0.000 4.618 ( -0.000 0.000 0.000) 0.000 4.669 ( 0.000 0.000 -0.000) 0.000 4.696 ( -0.000 0.000 0.000) 0.000 4.716 ( 0.000 0.000 -0.000) 0.000 4.741 ( -0.000 0.000 0.000) 0.000 4.813 ( 0.000 0.000 -0.000) 0.000 4.870 ( -0.000 0.000 -0.000) 0.000 5.014 ( 0.000 0.000 0.000) 0.000 5.182 ( 0.000 0.000 -0.000) 0.000 5.209 ( 0.000 0.000 -0.000) 0.000 5.308 ( 0.000 0.000 0.000) 0.000 7.080 ( 0.000 0.000 -0.000) 0.000 7.099 ( 0.000 0.000 -0.000) 0.000 7.121 ( 0.000 0.000 -0.000) 0.000 7.126 ( 0.000 0.000 0.000) 0.000 7.284 ( 0.000 0.000 -0.000) 0.000 7.294 ( 0.000 0.000 -0.000) 0.000 7.321 ( 0.000 0.000 0.000) 0.000 7.329 ( -0.000 0.000 0.000) 0.000 7.790 ( 0.000 0.000 -0.000) 0.000 7.793 ( 0.000 0.000 -0.000) 0.000 7.865 ( 0.000 0.000 0.000) 0.000 7.873 ( 0.000 0.000 -0.000) 0.000 7.896 ( 0.000 0.000 0.000) 0.000 7.926 ( 0.000 0.000 0.000) 0.000 7.926 ( 0.000 0.000 -0.000) 0.000 7.930 ( -0.000 0.000 -0.000) 0.000 7.957 ( 0.000 0.000 -0.000) 0.000 7.968 ( 0.000 0.000 0.000) 0.000 8.043 ( 0.000 0.000 -0.000) 0.000 8.075 ( 0.000 0.000 -0.000) 0.000 8.221 ( 0.000 0.000 -0.000) 0.000 8.340 ( 0.000 0.000 -0.000) 0.000 8.369 ( 0.000 0.000 -0.000) 0.000 8.459 ( 0.000 0.000 -0.000) 0.000 8.540 ( 0.000 0.000 -0.000) 0.000 8.540 ( 0.000 0.000 -0.000) 0.000 8.580 ( 0.000 0.000 0.000) 0.000 8.588 ( 0.000 0.000 0.000) 0.000 8.670 ( 0.000 0.000 0.000) 0.000 8.692 ( 0.000 0.000 -0.000) 0.000 8.717 ( 0.000 0.000 0.000) 0.000 8.732 ( 0.000 0.000 -0.000) 0.000 8.737 ( 0.000 0.000 0.000) 0.000 8.795 ( 0.000 0.000 0.000) 0.000 8.846 ( -0.000 0.000 -0.000) 0.000 8.853 ( 0.000 0.000 0.000) 0.000 8.912 ( 0.000 0.000 -0.000) 0.000 8.925 ( 0.000 0.000 -0.000) 0.000 9.021 ( 0.000 0.000 -0.000) 0.000 9.067 ( 0.000 0.000 0.000) 0.000 9.142 ( 0.000 0.000 -0.000) 0.000 9.163 ( 0.000 0.000 -0.000) 0.000 9.221 ( 0.000 0.000 -0.000) 0.000 9.263 ( 0.000 0.000 -0.000) 0.000 9.435 ( 0.000 0.000 -0.000) 0.000 9.473 ( 0.000 0.000 -0.000) 0.000 9.589 ( 0.000 0.000 -0.000) 0.000 9.590 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 5 (4/28) ======================= 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.271 ( 0.000 14.133 0.000) 14.133 0.328 ( 0.000 15.623 0.000) 15.623 0.556 ( 0.000 24.285 0.000) 24.285 0.735 ( 0.000 3.170 0.000) 3.170 0.897 ( 0.000 1.829 0.000) 1.829 0.929 ( 0.000 2.773 0.000) 2.773 1.145 ( 0.000 -0.049 0.000) 0.049 1.154 ( 0.000 2.944 0.000) 2.944 1.205 ( 0.000 -1.011 0.000) 1.011 1.256 ( 0.000 -2.598 0.000) 2.598 1.278 ( 0.000 -1.276 0.000) 1.276 1.292 ( 0.000 2.082 0.000) 2.082 1.302 ( 0.000 0.034 0.000) 0.034 1.321 ( 0.000 2.154 0.000) 2.154 1.348 ( 0.000 -2.028 0.000) 2.028 1.363 ( 0.000 1.307 0.000) 1.307 1.461 ( 0.000 2.585 0.000) 2.585 1.532 ( 0.000 -3.738 0.000) 3.738 1.542 ( 0.000 -5.008 0.000) 5.008 1.579 ( 0.000 0.054 0.000) 0.054 1.621 ( 0.000 -2.166 0.000) 2.166 1.659 ( 0.000 1.583 0.000) 1.583 1.660 ( 0.000 1.414 0.000) 1.414 1.718 ( 0.000 2.268 0.000) 2.268 1.743 ( 0.000 3.314 0.000) 3.314 1.781 ( 0.000 -1.983 0.000) 1.983 1.798 ( 0.000 -0.497 0.000) 0.497 1.832 ( 0.000 2.474 0.000) 2.474 1.871 ( 0.000 2.369 0.000) 2.369 1.909 ( 0.000 -5.096 0.000) 5.096 1.954 ( 0.000 -1.871 0.000) 1.871 1.987 ( 0.000 1.614 0.000) 1.614 2.011 ( 0.000 -1.412 0.000) 1.412 2.037 ( 0.000 2.035 0.000) 2.035 2.042 ( 0.000 1.920 0.000) 1.920 2.078 ( 0.000 -4.937 0.000) 4.937 2.086 ( 0.000 -3.527 0.000) 3.527 2.126 ( 0.000 -2.147 0.000) 2.147 2.154 ( 0.000 -0.555 0.000) 0.555 2.157 ( 0.000 -1.969 0.000) 1.969 2.189 ( 0.000 -2.757 0.000) 2.757 2.197 ( 0.000 3.441 0.000) 3.441 2.240 ( 0.000 -0.884 0.000) 0.884 2.273 ( 0.000 -3.974 0.000) 3.974 2.328 ( 0.000 0.809 0.000) 0.809 2.345 ( 0.000 -0.632 0.000) 0.632 2.347 ( 0.000 -1.139 0.000) 1.139 2.369 ( 0.000 3.350 0.000) 3.350 2.407 ( 0.000 -1.822 0.000) 1.822 2.441 ( 0.000 2.534 0.000) 2.534 2.444 ( 0.000 -1.947 0.000) 1.947 2.519 ( 0.000 -1.427 0.000) 1.427 2.540 ( 0.000 -0.860 0.000) 0.860 2.554 ( 0.000 -3.048 0.000) 3.048 2.558 ( 0.000 -1.434 0.000) 1.434 2.615 ( 0.000 -4.489 0.000) 4.489 2.626 ( 0.000 1.665 0.000) 1.665 2.630 ( 0.000 1.198 0.000) 1.198 2.755 ( 0.000 3.817 0.000) 3.817 2.795 ( 0.000 -2.812 0.000) 2.812 2.829 ( 0.000 0.139 0.000) 0.139 2.907 ( 0.000 1.180 0.000) 1.180 2.911 ( 0.000 2.440 0.000) 2.440 2.974 ( 0.000 1.735 0.000) 1.735 3.028 ( 0.000 2.230 0.000) 2.230 3.036 ( 0.000 0.209 0.000) 0.209 3.107 ( 0.000 -1.242 0.000) 1.242 3.134 ( 0.000 -0.621 0.000) 0.621 3.142 ( 0.000 -0.563 0.000) 0.563 3.169 ( 0.000 0.062 0.000) 0.062 3.180 ( 0.000 -2.466 0.000) 2.466 3.209 ( 0.000 2.178 0.000) 2.178 3.239 ( 0.000 1.755 0.000) 1.755 3.278 ( 0.000 -2.580 0.000) 2.580 3.284 ( 0.000 -2.682 0.000) 2.682 3.317 ( 0.000 -1.825 0.000) 1.825 3.359 ( 0.000 -1.283 0.000) 1.283 3.378 ( 0.000 -1.677 0.000) 1.677 3.381 ( 0.000 -0.386 0.000) 0.386 3.405 ( 0.000 1.045 0.000) 1.045 3.446 ( 0.000 2.461 0.000) 2.461 3.450 ( 0.000 -2.088 0.000) 2.088 3.528 ( 0.000 1.046 0.000) 1.046 3.528 ( 0.000 2.019 0.000) 2.019 3.555 ( 0.000 -2.934 0.000) 2.934 3.576 ( 0.000 -1.035 0.000) 1.035 3.626 ( 0.000 -0.146 0.000) 0.146 3.627 ( 0.000 -1.520 0.000) 1.520 3.689 ( 0.000 1.513 0.000) 1.513 3.690 ( 0.000 -2.982 0.000) 2.982 3.733 ( 0.000 -2.064 0.000) 2.064 3.783 ( 0.000 0.217 0.000) 0.217 3.786 ( 0.000 -1.992 0.000) 1.992 3.866 ( 0.000 -0.435 0.000) 0.435 3.883 ( 0.000 -0.553 0.000) 0.553 3.942 ( 0.000 -1.312 0.000) 1.312 3.966 ( 0.000 -0.875 0.000) 0.875 4.003 ( 0.000 -1.882 0.000) 1.882 4.020 ( 0.000 -1.408 0.000) 1.408 4.037 ( 0.000 -2.057 0.000) 2.057 4.170 ( 0.000 1.412 0.000) 1.412 4.196 ( 0.000 2.048 0.000) 2.048 4.235 ( 0.000 0.154 0.000) 0.154 4.255 ( 0.000 0.463 0.000) 0.463 4.262 ( 0.000 0.350 0.000) 0.350 4.374 ( 0.000 0.293 0.000) 0.293 4.424 ( 0.000 0.704 0.000) 0.704 4.437 ( 0.000 -0.226 0.000) 0.226 4.570 ( 0.000 0.167 0.000) 0.167 4.588 ( 0.000 0.792 0.000) 0.792 4.597 ( 0.000 0.737 0.000) 0.737 4.637 ( 0.000 0.575 0.000) 0.575 4.707 ( 0.000 0.576 0.000) 0.576 4.772 ( 0.000 0.049 0.000) 0.049 4.797 ( 0.000 -0.465 0.000) 0.465 4.989 ( 0.000 -1.442 0.000) 1.442 5.066 ( 0.000 -4.741 0.000) 4.741 5.153 ( 0.000 -0.872 0.000) 0.872 5.176 ( 0.000 0.103 0.000) 0.103 5.279 ( 0.000 -1.055 0.000) 1.055 7.079 ( 0.000 0.478 0.000) 0.478 7.098 ( 0.000 0.657 0.000) 0.657 7.141 ( 0.000 0.332 0.000) 0.332 7.149 ( 0.000 0.638 0.000) 0.638 7.244 ( 0.000 -0.993 0.000) 0.993 7.259 ( 0.000 -0.348 0.000) 0.348 7.307 ( 0.000 -0.851 0.000) 0.851 7.316 ( 0.000 -2.418 0.000) 2.418 7.775 ( 0.000 2.115 0.000) 2.115 7.788 ( 0.000 2.227 0.000) 2.227 7.836 ( 0.000 -0.314 0.000) 0.314 7.849 ( 0.000 -0.077 0.000) 0.077 7.867 ( 0.000 1.038 0.000) 1.038 7.917 ( 0.000 1.203 0.000) 1.203 7.944 ( 0.000 1.282 0.000) 1.282 7.981 ( 0.000 3.139 0.000) 3.139 7.991 ( 0.000 3.201 0.000) 3.201 7.996 ( 0.000 1.063 0.000) 1.063 8.088 ( 0.000 2.121 0.000) 2.121 8.183 ( 0.000 0.243 0.000) 0.243 8.189 ( 0.000 0.752 0.000) 0.752 8.207 ( 0.000 1.557 0.000) 1.557 8.364 ( 0.000 0.730 0.000) 0.730 8.394 ( 0.000 1.661 0.000) 1.661 8.513 ( 0.000 -3.104 0.000) 3.104 8.530 ( 0.000 -0.974 0.000) 0.974 8.570 ( 0.000 -1.471 0.000) 1.471 8.598 ( 0.000 -0.779 0.000) 0.779 8.642 ( 0.000 -3.872 0.000) 3.872 8.668 ( 0.000 -2.102 0.000) 2.102 8.675 ( 0.000 0.785 0.000) 0.785 8.743 ( 0.000 -1.255 0.000) 1.255 8.755 ( 0.000 2.144 0.000) 2.144 8.782 ( 0.000 2.781 0.000) 2.781 8.914 ( 0.000 -3.012 0.000) 3.012 8.942 ( 0.000 6.200 0.000) 6.200 8.959 ( 0.000 -2.967 0.000) 2.967 8.966 ( 0.000 6.157 0.000) 6.157 9.026 ( 0.000 3.227 0.000) 3.227 9.088 ( 0.000 2.951 0.000) 2.951 9.118 ( 0.000 4.134 0.000) 4.134 9.161 ( 0.000 4.332 0.000) 4.332 9.286 ( 0.000 2.723 0.000) 2.723 9.298 ( 0.000 4.547 0.000) 4.547 9.461 ( 0.000 -3.545 0.000) 3.545 9.511 ( 0.000 -3.902 0.000) 3.902 9.531 ( 0.000 -3.712 0.000) 3.712 9.539 ( 0.000 -4.109 0.000) 4.109 ======================= Grid point 6 (5/28) ======================= q-point: ( 0.25 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( 12.947 9.273 -0.626) 15.938 0.455 ( 11.285 11.665 0.049) 16.231 0.740 ( 10.973 6.159 -0.140) 12.584 0.827 ( 10.478 5.041 1.774) 11.762 0.856 ( -1.155 5.624 0.052) 5.742 0.951 ( -0.936 3.266 -1.456) 3.697 0.993 ( -10.525 3.511 -0.714) 11.118 1.087 ( -8.256 -1.312 -3.010) 8.884 1.120 ( -5.131 -2.677 4.325) 7.224 1.147 ( -1.695 1.409 -0.375) 2.236 1.298 ( 0.616 4.312 -1.931) 4.765 1.309 ( -1.567 -2.942 2.431) 4.126 1.373 ( 5.078 0.921 1.085) 5.273 1.381 ( 3.408 -0.356 0.783) 3.515 1.431 ( 8.693 0.992 0.725) 8.779 1.457 ( -2.581 -3.201 -0.938) 4.218 1.487 ( 2.506 3.046 -0.629) 3.994 1.533 ( 6.746 -1.691 0.755) 6.995 1.573 ( 0.338 0.388 0.243) 0.569 1.587 ( 0.395 1.022 0.534) 1.218 1.624 ( 3.494 0.398 -0.762) 3.598 1.650 ( 1.627 -1.073 -0.344) 1.979 1.697 ( 2.037 -0.603 -0.209) 2.134 1.713 ( 0.915 3.306 -1.856) 3.900 1.746 ( -1.629 -2.660 -0.624) 3.181 1.777 ( 1.388 -1.009 -1.822) 2.502 1.818 ( -2.707 -0.180 2.844) 3.930 1.836 ( 1.664 2.465 -0.201) 2.980 1.881 ( -0.043 -0.784 0.332) 0.852 1.902 ( -0.858 1.521 0.231) 1.761 1.929 ( 1.502 -3.068 -0.736) 3.495 1.955 ( -3.018 0.019 -1.126) 3.221 1.999 ( -1.424 -2.054 -0.781) 2.618 2.004 ( -2.953 2.520 0.772) 3.959 2.017 ( -3.414 1.014 0.681) 3.626 2.040 ( -6.843 -1.747 -0.064) 7.063 2.087 ( -0.431 1.473 0.408) 1.588 2.126 ( -0.115 -3.788 1.065) 3.936 2.128 ( -1.666 -0.781 0.284) 1.862 2.142 ( 0.044 -2.686 -1.497) 3.076 2.186 ( -4.459 0.089 2.887) 5.313 2.212 ( 1.187 0.556 0.475) 1.394 2.215 ( -0.541 -0.265 0.129) 0.616 2.241 ( -4.312 -0.003 -2.012) 4.758 2.268 ( -1.827 -1.930 -2.377) 3.566 2.312 ( 0.303 2.610 0.514) 2.677 2.336 ( -1.794 -0.824 -1.075) 2.248 2.341 ( -1.773 -0.535 1.060) 2.134 2.402 ( -2.522 -0.624 -0.252) 2.610 2.420 ( 1.584 0.948 0.204) 1.857 2.437 ( -1.447 1.090 -0.944) 2.043 2.481 ( -3.842 -0.259 -0.214) 3.857 2.518 ( 1.778 -2.191 0.366) 2.845 2.561 ( 0.608 -0.280 -0.744) 1.001 2.583 ( 2.784 -1.950 1.470) 3.704 2.622 ( -0.667 1.034 3.653) 3.855 2.637 ( 0.757 -3.084 2.267) 3.902 2.665 ( 0.922 -1.870 -2.061) 2.932 2.727 ( -3.727 -0.638 0.059) 3.782 2.783 ( -3.007 2.028 -1.241) 3.834 2.835 ( 5.449 1.305 -2.167) 6.007 2.857 ( -1.167 1.064 -2.757) 3.177 2.935 ( -0.671 2.534 1.515) 3.027 2.976 ( -0.062 -0.433 1.126) 1.208 3.032 ( 0.405 0.513 -1.293) 1.449 3.043 ( 0.509 1.125 -0.950) 1.558 3.077 ( -1.749 -1.364 1.276) 2.559 3.102 ( -2.540 1.181 -1.651) 3.251 3.124 ( -0.719 0.472 -2.635) 2.772 3.150 ( -1.233 0.247 0.724) 1.451 3.164 ( -3.104 1.157 0.207) 3.319 3.220 ( -3.721 0.761 2.707) 4.664 3.245 ( 2.799 0.019 1.312) 3.091 3.280 ( 1.008 -2.163 -1.485) 2.811 3.316 ( 0.869 -1.932 -1.155) 2.413 3.321 ( 2.504 -2.469 2.283) 4.193 3.335 ( -0.785 -2.487 0.764) 2.718 3.385 ( 0.011 0.061 -1.785) 1.786 3.390 ( 0.226 -1.493 1.228) 1.946 3.433 ( 0.744 -0.838 -0.141) 1.129 3.455 ( 0.183 -1.619 0.278) 1.653 3.471 ( -1.665 1.134 1.237) 2.364 3.475 ( 0.866 0.379 -1.584) 1.845 3.529 ( -0.937 -1.273 -1.619) 2.262 3.560 ( 0.221 -1.706 0.592) 1.820 3.574 ( -0.189 0.227 0.032) 0.297 3.648 ( 1.862 -0.851 -1.477) 2.525 3.664 ( 2.943 -1.220 1.727) 3.624 3.702 ( 0.170 -1.318 2.194) 2.565 3.716 ( 1.816 0.811 2.173) 2.946 3.738 ( 2.449 -2.776 0.507) 3.736 3.778 ( -0.602 -1.148 0.426) 1.364 3.794 ( 0.529 0.667 -2.924) 3.045 3.849 ( -1.461 -0.779 -0.589) 1.758 3.880 ( -0.471 -0.261 1.304) 1.411 3.952 ( 0.472 -1.888 0.642) 2.049 3.967 ( 0.065 -1.957 -1.243) 2.319 3.996 ( -0.308 -1.552 0.401) 1.632 4.034 ( 0.959 -0.825 0.226) 1.285 4.042 ( 0.352 -1.836 -0.358) 1.903 4.186 ( 1.516 0.500 0.058) 1.597 4.208 ( 1.308 2.090 -0.387) 2.496 4.241 ( -0.771 1.059 -0.698) 1.484 4.253 ( 0.390 -0.593 1.709) 1.851 4.272 ( 0.694 0.005 2.473) 2.569 4.352 ( -2.409 0.630 -0.493) 2.539 4.411 ( -0.412 0.206 -0.095) 0.471 4.477 ( 2.022 -1.179 -1.161) 2.612 4.595 ( 1.848 0.334 -1.663) 2.509 4.605 ( 1.623 0.879 -1.628) 2.461 4.620 ( 3.374 0.346 -1.936) 3.906 4.677 ( 4.369 -0.151 -0.919) 4.467 4.699 ( -0.582 0.405 0.737) 1.023 4.755 ( -1.970 0.140 0.871) 2.158 4.779 ( -1.809 -0.468 1.600) 2.460 4.962 ( -5.419 -4.363 1.287) 7.075 5.022 ( -1.482 0.223 -0.396) 1.550 5.171 ( 0.849 -2.123 -1.636) 2.812 5.180 ( 0.341 -0.184 1.855) 1.895 5.286 ( 0.401 -1.531 -0.262) 1.605 7.083 ( 0.591 0.833 -0.027) 1.022 7.102 ( 0.445 0.707 -0.001) 0.835 7.134 ( -0.740 0.276 -0.029) 0.790 7.138 ( -1.039 0.460 0.026) 1.136 7.265 ( 0.565 -1.035 0.238) 1.203 7.269 ( 1.417 -1.627 -0.211) 2.168 7.300 ( -0.560 -1.421 0.237) 1.546 7.316 ( -0.138 -1.857 -0.202) 1.873 7.800 ( 2.084 1.789 0.397) 2.775 7.811 ( 1.229 1.707 -0.149) 2.109 7.843 ( 0.728 -0.756 -0.218) 1.072 7.863 ( 1.977 1.147 -0.224) 2.296 7.889 ( 0.976 -0.323 -0.002) 1.028 7.927 ( 0.494 1.415 -0.243) 1.519 7.953 ( 0.613 1.034 0.006) 1.202 7.970 ( -0.959 3.560 0.390) 3.707 7.985 ( -1.358 1.390 -0.178) 1.951 7.995 ( 0.209 2.286 0.224) 2.306 8.056 ( -1.225 1.670 0.255) 2.086 8.108 ( -2.896 1.791 -0.184) 3.410 8.229 ( 3.089 2.248 -0.058) 3.821 8.314 ( 4.586 -2.223 0.658) 5.139 8.371 ( 0.346 1.205 0.095) 1.257 8.402 ( 1.412 -0.865 -0.172) 1.665 8.490 ( -2.288 -1.666 -0.394) 2.858 8.505 ( -0.488 -2.706 0.141) 2.753 8.578 ( -2.287 -1.062 0.419) 2.557 8.588 ( -2.341 -2.685 -0.122) 3.565 8.645 ( 1.891 -1.608 -0.119) 2.485 8.670 ( 2.610 -1.313 0.002) 2.922 8.716 ( 3.453 -0.434 0.275) 3.491 8.748 ( -0.650 1.656 -0.071) 1.780 8.763 ( 0.612 0.707 -0.427) 1.028 8.781 ( 0.867 0.372 -0.362) 1.010 8.897 ( -2.942 2.049 0.047) 3.586 8.916 ( -2.363 0.942 0.223) 2.554 8.921 ( -2.095 4.468 -0.011) 4.935 8.958 ( -0.191 1.466 0.256) 1.500 9.059 ( 1.550 3.255 0.651) 3.663 9.109 ( 0.955 2.802 -0.980) 3.119 9.136 ( 2.999 3.486 -0.767) 4.662 9.148 ( -0.708 3.576 0.531) 3.684 9.283 ( -0.856 2.833 0.266) 2.971 9.290 ( -0.534 3.746 -0.073) 3.785 9.434 ( -2.017 -2.754 0.172) 3.418 9.486 ( -2.392 -1.993 -0.164) 3.118 9.529 ( 0.991 -4.328 -0.211) 4.445 9.554 ( 0.356 -3.838 -0.077) 3.856 ======================= Grid point 7 (6/28) ======================= q-point: (-0.50 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 0.000 5.377 -0.000) 5.377 0.632 ( 0.000 5.023 -0.000) 5.023 0.724 ( -0.000 5.752 0.000) 5.752 0.739 ( 0.000 6.444 -0.000) 6.444 0.904 ( 0.000 -1.372 0.000) 1.372 0.947 ( -0.000 -1.921 -0.000) 1.921 0.998 ( 0.000 0.547 -0.000) 0.547 1.007 ( -0.000 2.246 0.000) 2.246 1.174 ( 0.000 2.123 -0.000) 2.123 1.205 ( 0.000 1.169 0.000) 1.169 1.206 ( -0.000 0.241 -0.000) 0.241 1.270 ( -0.000 2.840 0.000) 2.840 1.329 ( 0.000 6.473 -0.000) 6.473 1.412 ( 0.000 -2.851 0.000) 2.851 1.454 ( 0.000 2.125 -0.000) 2.125 1.491 ( -0.000 2.435 -0.000) 2.435 1.557 ( 0.000 0.900 0.000) 0.900 1.608 ( 0.000 -5.460 0.000) 5.460 1.611 ( 0.000 -4.098 -0.000) 4.098 1.636 ( 0.000 4.998 0.000) 4.998 1.675 ( -0.000 -1.732 -0.000) 1.732 1.685 ( -0.000 -5.032 -0.000) 5.032 1.689 ( 0.000 2.575 0.000) 2.575 1.732 ( -0.000 3.411 0.000) 3.411 1.739 ( 0.000 -1.916 0.000) 1.916 1.792 ( 0.000 4.750 -0.000) 4.750 1.804 ( -0.000 -0.268 0.000) 0.268 1.825 ( 0.000 0.118 -0.000) 0.118 1.852 ( -0.000 3.845 0.000) 3.845 1.868 ( 1.920 -1.118 -1.161) 2.507 1.868 ( -1.920 1.912 1.161) 2.948 1.944 ( 0.000 0.304 -0.000) 0.304 1.959 ( -0.000 -2.324 -0.000) 2.324 1.986 ( -0.000 -0.241 0.000) 0.241 1.992 ( 0.000 -2.190 0.000) 2.190 2.044 ( -0.000 0.471 -0.000) 0.471 2.061 ( 0.000 -1.315 -0.000) 1.315 2.084 ( -0.000 -2.380 -0.000) 2.380 2.085 ( 0.000 0.380 0.000) 0.380 2.141 ( 0.000 -2.597 -0.000) 2.597 2.173 ( 0.000 0.990 0.000) 0.990 2.188 ( -0.000 0.523 -0.000) 0.523 2.198 ( 0.000 -2.227 -0.000) 2.227 2.243 ( 0.000 0.365 -0.000) 0.365 2.276 ( -0.000 0.547 0.000) 0.547 2.282 ( 0.000 -0.480 -0.000) 0.480 2.310 ( -0.000 -1.350 -0.000) 1.350 2.364 ( 0.000 0.659 0.000) 0.659 2.390 ( 0.000 -0.773 -0.000) 0.773 2.414 ( 0.000 0.234 0.000) 0.234 2.424 ( 0.000 0.935 -0.000) 0.935 2.448 ( 0.000 -1.033 0.000) 1.033 2.556 ( 0.000 -2.593 -0.000) 2.593 2.577 ( 0.000 -2.285 -0.000) 2.285 2.593 ( -0.000 -2.038 0.000) 2.038 2.628 ( 0.000 1.837 0.000) 1.837 2.641 ( -0.000 0.135 0.000) 0.135 2.654 ( 0.000 -2.098 -0.000) 2.098 2.681 ( -0.000 -0.857 0.000) 0.857 2.755 ( 0.000 2.579 0.000) 2.579 2.828 ( 0.000 0.095 0.000) 0.095 2.915 ( 0.000 2.126 -0.000) 2.126 2.946 ( 0.000 -0.910 -0.000) 0.910 3.002 ( 0.000 1.952 0.000) 1.952 3.004 ( -0.000 -3.292 -0.000) 3.292 3.037 ( 0.000 -1.544 -0.000) 1.544 3.053 ( 0.000 2.212 -0.000) 2.212 3.082 ( 0.000 0.097 -0.000) 0.097 3.102 ( 0.000 2.958 0.000) 2.958 3.138 ( -0.000 0.567 -0.000) 0.567 3.143 ( 0.000 3.023 0.000) 3.023 3.180 ( 0.000 0.258 -0.000) 0.258 3.263 ( 0.000 1.303 0.000) 1.303 3.293 ( -0.000 -3.334 -0.000) 3.334 3.306 ( 0.000 -2.537 -0.000) 2.537 3.341 ( 0.000 -0.985 -0.000) 0.985 3.374 ( 0.000 -3.186 -0.000) 3.186 3.380 ( -0.000 0.532 0.000) 0.532 3.390 ( 0.000 -0.656 -0.000) 0.656 3.425 ( 0.000 -2.296 0.000) 2.296 3.450 ( 0.000 -2.248 -0.000) 2.248 3.451 ( -0.000 -1.089 0.000) 1.089 3.482 ( 0.000 -0.565 -0.000) 0.565 3.526 ( 0.000 0.070 0.000) 0.070 3.564 ( 0.000 -0.259 0.000) 0.259 3.568 ( 0.000 0.114 -0.000) 0.114 3.665 ( 0.000 -2.041 -0.000) 2.041 3.699 ( 0.000 -0.044 -0.000) 0.044 3.713 ( 0.000 -0.286 0.000) 0.286 3.741 ( 0.000 -0.728 0.000) 0.728 3.762 ( 0.000 -1.723 0.000) 1.723 3.765 ( 0.000 -1.999 0.000) 1.999 3.800 ( -0.000 0.663 -0.000) 0.663 3.836 ( 0.000 0.299 0.000) 0.299 3.872 ( 0.000 -0.715 -0.000) 0.715 3.960 ( 0.000 -3.391 0.000) 3.391 3.963 ( 0.000 -1.205 -0.000) 1.205 3.993 ( 0.000 -1.281 0.000) 1.281 4.044 ( 0.000 -1.700 0.000) 1.700 4.044 ( -0.000 -0.362 0.000) 0.362 4.206 ( 0.000 -0.064 -0.000) 0.064 4.221 ( 0.000 0.778 0.000) 0.778 4.244 ( -0.000 -0.209 0.000) 0.209 4.245 ( 0.000 2.074 -0.000) 2.074 4.292 ( -0.000 -0.388 -0.000) 0.388 4.308 ( 0.000 2.011 0.000) 2.011 4.408 ( 0.000 0.128 -0.000) 0.128 4.492 ( 0.000 -1.383 0.000) 1.383 4.621 ( 0.000 1.064 -0.000) 1.064 4.622 ( -0.000 0.404 0.000) 0.404 4.670 ( 0.000 0.036 -0.000) 0.036 4.700 ( -0.000 0.404 0.000) 0.404 4.713 ( 0.000 -0.394 -0.000) 0.394 4.738 ( -0.000 -0.315 0.000) 0.315 4.784 ( 0.000 -2.274 -0.000) 2.274 4.852 ( -0.000 -1.536 -0.000) 1.536 5.019 ( 0.000 0.549 0.000) 0.549 5.178 ( 0.000 -2.380 -0.000) 2.380 5.182 ( 0.000 0.028 0.000) 0.028 5.289 ( 0.000 -1.673 0.000) 1.673 7.093 ( 0.000 1.162 -0.000) 1.162 7.110 ( 0.000 0.980 -0.000) 0.980 7.120 ( 0.000 -0.025 0.000) 0.025 7.127 ( 0.000 0.108 -0.000) 0.108 7.271 ( 0.000 -1.328 -0.000) 1.328 7.281 ( 0.000 -0.986 -0.000) 0.986 7.294 ( 0.000 -2.051 0.000) 2.051 7.313 ( 0.000 -1.495 0.000) 1.495 7.821 ( 0.000 1.389 0.000) 1.389 7.823 ( 0.000 1.625 0.000) 1.625 7.853 ( 0.000 -0.982 -0.000) 0.982 7.893 ( 0.000 -1.235 0.000) 1.235 7.910 ( -0.000 2.826 0.000) 2.826 7.912 ( 0.000 2.404 0.000) 2.404 7.939 ( 0.000 2.161 -0.000) 2.161 7.964 ( 0.000 2.568 -0.000) 2.568 7.973 ( 0.000 1.563 -0.000) 1.563 7.997 ( 0.000 2.150 -0.000) 2.150 8.053 ( 0.000 1.038 -0.000) 1.038 8.085 ( 0.000 0.790 -0.000) 0.790 8.268 ( 0.000 3.656 -0.000) 3.656 8.341 ( 0.000 -0.162 -0.000) 0.162 8.372 ( 0.000 0.657 0.000) 0.657 8.428 ( 0.000 -4.113 -0.000) 4.113 8.468 ( 0.000 -1.874 -0.000) 1.874 8.513 ( 0.000 -1.409 -0.000) 1.409 8.534 ( -0.000 -2.569 0.000) 2.569 8.562 ( 0.000 -3.040 0.000) 3.040 8.662 ( 0.000 -0.794 0.000) 0.794 8.720 ( -0.000 -1.010 -0.000) 1.010 8.726 ( 0.000 2.138 0.000) 2.138 8.747 ( 0.000 1.335 -0.000) 1.335 8.792 ( 0.000 0.130 0.000) 0.130 8.800 ( 0.000 -4.036 0.000) 4.036 8.853 ( 0.000 6.130 -0.000) 6.130 8.871 ( -0.000 -1.108 -0.000) 1.108 8.906 ( 0.000 3.865 -0.000) 3.865 8.958 ( 0.000 3.079 -0.000) 3.079 9.067 ( 0.000 4.015 -0.000) 4.015 9.112 ( 0.000 3.969 0.000) 3.969 9.149 ( 0.000 1.339 0.000) 1.339 9.186 ( 0.000 2.337 -0.000) 2.337 9.258 ( 0.000 3.009 -0.000) 3.009 9.288 ( 0.000 2.623 -0.000) 2.623 9.413 ( 0.000 -1.907 -0.000) 1.907 9.464 ( 0.000 -1.070 -0.000) 1.070 9.537 ( 0.000 -4.547 0.000) 4.547 9.557 ( 0.000 -3.720 -0.000) 3.720 ======================= Grid point 10 (7/28) ======================= 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 0.000 14.498 0.000) 14.498 0.615 ( 0.000 12.667 0.000) 12.667 0.738 ( 0.000 1.138 0.000) 1.138 0.934 ( 0.000 11.483 0.000) 11.483 0.985 ( 0.000 4.553 0.000) 4.553 0.990 ( 0.000 5.227 0.000) 5.227 1.144 ( 0.000 0.871 0.000) 0.871 1.168 ( 0.000 -2.578 0.000) 2.578 1.199 ( 0.000 4.361 0.000) 4.361 1.255 ( 0.000 -1.932 0.000) 1.932 1.310 ( 0.000 2.196 0.000) 2.196 1.331 ( 0.000 3.175 0.000) 3.175 1.352 ( 0.000 1.146 0.000) 1.146 1.363 ( 0.000 -0.120 0.000) 0.120 1.377 ( 0.000 2.182 0.000) 2.182 1.418 ( 0.000 5.268 0.000) 5.268 1.448 ( 0.000 -3.366 0.000) 3.366 1.462 ( 0.000 0.835 0.000) 0.835 1.494 ( 0.000 -1.616 0.000) 1.616 1.568 ( 0.000 -1.320 0.000) 1.320 1.603 ( 0.000 -0.012 0.000) 0.012 1.659 ( 0.000 0.265 0.000) 0.265 1.693 ( 0.000 1.298 0.000) 1.298 1.751 ( 0.000 -1.403 0.000) 1.403 1.755 ( 0.000 0.571 0.000) 0.571 1.766 ( 0.000 -0.011 0.000) 0.011 1.787 ( 0.000 -0.324 0.000) 0.324 1.832 ( 0.000 -3.931 0.000) 3.931 1.847 ( 0.000 -2.983 0.000) 2.983 1.864 ( 0.000 -3.803 0.000) 3.803 1.898 ( 0.000 2.889 0.000) 2.889 1.917 ( 0.000 -5.380 0.000) 5.380 1.968 ( 0.000 3.803 0.000) 3.803 2.020 ( 0.000 -2.533 0.000) 2.533 2.045 ( 0.000 -3.644 0.000) 3.644 2.061 ( 0.000 0.179 0.000) 0.179 2.097 ( 0.000 -1.507 0.000) 1.507 2.109 ( 0.000 0.671 0.000) 0.671 2.123 ( 0.000 0.018 0.000) 0.018 2.151 ( 0.000 -1.315 0.000) 1.315 2.161 ( 0.000 2.954 0.000) 2.954 2.210 ( 0.000 -0.250 0.000) 0.250 2.253 ( 0.000 1.995 0.000) 1.995 2.259 ( 0.000 -5.376 0.000) 5.376 2.266 ( 0.000 2.794 0.000) 2.794 2.351 ( 0.000 0.045 0.000) 0.045 2.355 ( 0.000 1.068 0.000) 1.068 2.379 ( 0.000 0.561 0.000) 0.561 2.433 ( 0.000 0.528 0.000) 0.528 2.442 ( 0.000 -5.557 0.000) 5.557 2.444 ( 0.000 1.191 0.000) 1.191 2.465 ( 0.000 -2.114 0.000) 2.114 2.500 ( 0.000 -4.099 0.000) 4.099 2.525 ( 0.000 -1.592 0.000) 1.592 2.536 ( 0.000 1.866 0.000) 1.866 2.568 ( 0.000 2.850 0.000) 2.850 2.655 ( 0.000 0.090 0.000) 0.090 2.682 ( 0.000 3.191 0.000) 3.191 2.703 ( 0.000 -4.620 0.000) 4.620 2.793 ( 0.000 -3.316 0.000) 3.316 2.836 ( 0.000 2.278 0.000) 2.278 2.920 ( 0.000 -3.919 0.000) 3.919 2.931 ( 0.000 -1.402 0.000) 1.402 2.962 ( 0.000 3.117 0.000) 3.117 3.067 ( 0.000 1.625 0.000) 1.625 3.077 ( 0.000 3.417 0.000) 3.417 3.089 ( 0.000 0.582 0.000) 0.582 3.114 ( 0.000 -1.308 0.000) 1.308 3.123 ( 0.000 0.227 0.000) 0.227 3.165 ( 0.000 -0.397 0.000) 0.397 3.180 ( 0.000 0.120 0.000) 0.120 3.205 ( 0.000 -2.938 0.000) 2.938 3.235 ( 0.000 -1.664 0.000) 1.664 3.278 ( 0.000 -1.376 0.000) 1.376 3.281 ( 0.000 -3.162 0.000) 3.162 3.289 ( 0.000 2.889 0.000) 2.889 3.297 ( 0.000 2.375 0.000) 2.375 3.374 ( 0.000 -1.084 0.000) 1.084 3.384 ( 0.000 0.275 0.000) 0.275 3.397 ( 0.000 -1.257 0.000) 1.257 3.417 ( 0.000 -0.363 0.000) 0.363 3.480 ( 0.000 -0.797 0.000) 0.797 3.513 ( 0.000 -3.904 0.000) 3.904 3.518 ( 0.000 3.761 0.000) 3.761 3.528 ( 0.000 -3.095 0.000) 3.095 3.578 ( 0.000 0.597 0.000) 0.597 3.622 ( 0.000 0.527 0.000) 0.527 3.630 ( 0.000 -1.208 0.000) 1.208 3.645 ( 0.000 1.416 0.000) 1.416 3.693 ( 0.000 -0.966 0.000) 0.966 3.729 ( 0.000 1.278 0.000) 1.278 3.753 ( 0.000 -3.066 0.000) 3.066 3.754 ( 0.000 0.066 0.000) 0.066 3.822 ( 0.000 -4.110 0.000) 4.110 3.842 ( 0.000 -2.969 0.000) 2.969 3.892 ( 0.000 -2.949 0.000) 2.949 3.920 ( 0.000 -4.064 0.000) 4.064 3.957 ( 0.000 -3.461 0.000) 3.461 4.005 ( 0.000 -0.067 0.000) 0.067 4.013 ( 0.000 0.409 0.000) 0.409 4.176 ( 0.000 0.146 0.000) 0.146 4.237 ( 0.000 -0.498 0.000) 0.498 4.263 ( 0.000 1.615 0.000) 1.615 4.267 ( 0.000 0.480 0.000) 0.480 4.276 ( 0.000 3.291 0.000) 3.291 4.387 ( 0.000 0.979 0.000) 0.979 4.426 ( 0.000 -0.890 0.000) 0.890 4.435 ( 0.000 0.184 0.000) 0.184 4.582 ( 0.000 0.915 0.000) 0.915 4.603 ( 0.000 0.612 0.000) 0.612 4.611 ( 0.000 0.709 0.000) 0.709 4.649 ( 0.000 0.340 0.000) 0.340 4.721 ( 0.000 0.855 0.000) 0.855 4.774 ( 0.000 0.179 0.000) 0.179 4.786 ( 0.000 -0.591 0.000) 0.591 4.897 ( 0.000 -5.292 0.000) 5.292 5.044 ( 0.000 1.010 0.000) 1.010 5.131 ( 0.000 -1.275 0.000) 1.275 5.181 ( 0.000 0.369 0.000) 0.369 5.251 ( 0.000 -1.626 0.000) 1.626 7.096 ( 0.000 1.265 0.000) 1.265 7.116 ( 0.000 1.125 0.000) 1.125 7.149 ( 0.000 0.496 0.000) 0.496 7.164 ( 0.000 0.706 0.000) 0.706 7.222 ( 0.000 -1.023 0.000) 1.023 7.249 ( 0.000 -0.704 0.000) 0.704 7.263 ( 0.000 -2.472 0.000) 2.472 7.283 ( 0.000 -1.482 0.000) 1.482 7.796 ( 0.000 -0.378 0.000) 0.378 7.799 ( 0.000 0.407 0.000) 0.407 7.827 ( 0.000 -0.614 0.000) 0.614 7.841 ( 0.000 -0.755 0.000) 0.755 7.953 ( 0.000 5.496 0.000) 5.496 7.975 ( 0.000 1.654 0.000) 1.654 7.984 ( 0.000 4.562 0.000) 4.562 8.019 ( 0.000 1.107 0.000) 1.107 8.035 ( 0.000 2.065 0.000) 2.065 8.050 ( 0.000 2.977 0.000) 2.977 8.126 ( 0.000 1.611 0.000) 1.611 8.183 ( 0.000 -0.101 0.000) 0.101 8.222 ( 0.000 2.504 0.000) 2.504 8.255 ( 0.000 2.956 0.000) 2.956 8.389 ( 0.000 0.963 0.000) 0.963 8.419 ( 0.000 0.501 0.000) 0.501 8.457 ( 0.000 -2.597 0.000) 2.597 8.515 ( 0.000 -2.207 0.000) 2.207 8.529 ( 0.000 -2.529 0.000) 2.529 8.565 ( 0.000 -1.877 0.000) 1.877 8.571 ( 0.000 -2.084 0.000) 2.084 8.637 ( 0.000 0.263 0.000) 0.263 8.688 ( 0.000 -1.292 0.000) 1.292 8.714 ( 0.000 0.177 0.000) 0.177 8.796 ( 0.000 1.727 0.000) 1.727 8.837 ( 0.000 2.128 0.000) 2.128 8.847 ( 0.000 -2.908 0.000) 2.908 8.886 ( 0.000 -3.917 0.000) 3.917 9.063 ( 0.000 5.057 0.000) 5.057 9.089 ( 0.000 5.461 0.000) 5.461 9.102 ( 0.000 3.878 0.000) 3.878 9.154 ( 0.000 3.072 0.000) 3.072 9.215 ( 0.000 4.656 0.000) 4.656 9.271 ( 0.000 4.149 0.000) 4.149 9.350 ( 0.000 2.769 0.000) 2.769 9.386 ( 0.000 0.020 0.000) 0.020 9.391 ( 0.000 -1.456 0.000) 1.456 9.427 ( 0.000 -1.745 0.000) 1.745 9.440 ( 0.000 -3.657 0.000) 3.657 9.448 ( 0.000 -3.354 0.000) 3.354 ======================= Grid point 11 (8/28) ======================= q-point: ( 0.25 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 7.052 11.980 0.504) 13.911 0.700 ( 7.335 10.392 -1.077) 12.765 0.778 ( 3.652 2.576 0.401) 4.487 0.919 ( -0.198 5.671 0.089) 5.675 1.019 ( 0.040 3.345 -0.137) 3.348 1.043 ( -0.782 4.841 -0.927) 4.990 1.061 ( -2.740 3.039 1.179) 4.258 1.138 ( -4.310 4.049 -0.968) 5.992 1.152 ( -1.753 9.002 -0.921) 9.218 1.231 ( -3.643 4.911 0.763) 6.162 1.260 ( 1.507 1.130 1.989) 2.739 1.322 ( 1.760 -3.535 -0.834) 4.036 1.336 ( -1.786 -1.268 1.972) 2.948 1.387 ( 2.265 -4.133 -0.860) 4.791 1.409 ( 1.161 0.891 0.006) 1.464 1.449 ( -1.606 -2.131 -0.170) 2.674 1.487 ( 1.505 -3.269 0.062) 3.599 1.511 ( 4.457 -0.552 1.020) 4.606 1.533 ( 4.671 -0.415 -0.264) 4.696 1.582 ( 2.626 -1.090 0.138) 2.847 1.648 ( 0.694 -0.725 -0.821) 1.297 1.670 ( -0.521 0.278 0.510) 0.780 1.696 ( 3.555 2.174 0.320) 4.180 1.714 ( 0.994 1.200 -1.240) 1.991 1.751 ( -1.064 2.050 -0.417) 2.347 1.796 ( 2.555 1.115 0.927) 2.938 1.817 ( 0.388 -2.723 -0.812) 2.868 1.833 ( 2.914 1.217 -0.670) 3.228 1.868 ( 2.287 -1.341 1.166) 2.896 1.880 ( 1.355 -1.959 0.231) 2.393 1.910 ( 1.085 0.724 -0.928) 1.601 1.937 ( 0.271 -1.084 0.550) 1.246 1.988 ( 0.556 -0.084 -0.615) 0.833 1.999 ( -2.950 -0.751 0.667) 3.117 2.015 ( -0.970 -1.912 -0.153) 2.149 2.043 ( -3.007 -0.031 0.242) 3.017 2.076 ( -3.426 -0.998 -0.156) 3.572 2.084 ( -2.071 0.764 -1.987) 2.970 2.104 ( -0.810 -1.816 0.129) 1.993 2.119 ( -0.721 -0.596 -0.783) 1.220 2.188 ( -0.348 0.699 1.131) 1.374 2.202 ( -0.364 -1.699 0.326) 1.768 2.228 ( -2.451 -0.178 1.320) 2.790 2.240 ( 1.677 0.373 -0.815) 1.902 2.262 ( -3.179 2.500 -0.292) 4.054 2.300 ( -4.585 0.431 -0.992) 4.711 2.341 ( -2.736 0.274 -0.679) 2.833 2.385 ( -0.132 0.951 -1.041) 1.416 2.393 ( -2.102 -1.943 -0.825) 2.979 2.420 ( -0.732 -0.307 1.623) 1.806 2.432 ( -0.414 -1.800 2.541) 3.141 2.468 ( -1.830 -0.564 0.132) 1.920 2.495 ( -1.050 0.202 0.198) 1.088 2.518 ( 0.654 -2.031 -1.117) 2.408 2.539 ( 1.211 -2.152 1.583) 2.933 2.588 ( -0.018 -1.647 -2.002) 2.593 2.623 ( -1.039 -0.061 0.803) 1.314 2.652 ( -0.524 -0.195 1.645) 1.737 2.718 ( -0.877 0.797 1.153) 1.654 2.785 ( -0.340 -2.327 -0.566) 2.419 2.868 ( 3.819 1.857 -0.321) 4.259 2.882 ( -2.734 0.782 -3.663) 4.638 2.925 ( -1.124 -3.225 1.820) 3.870 2.985 ( 1.316 2.099 0.136) 2.481 3.054 ( -2.061 2.891 -0.454) 3.580 3.072 ( -0.664 1.719 -1.933) 2.671 3.089 ( -0.202 1.196 0.518) 1.319 3.106 ( -0.714 0.161 0.418) 0.843 3.136 ( 1.620 -0.021 -0.973) 1.890 3.144 ( -0.362 0.487 -0.859) 1.051 3.190 ( -0.021 -3.908 0.321) 3.921 3.220 ( 1.191 -1.144 -1.387) 2.156 3.228 ( -2.012 -0.301 2.393) 3.141 3.250 ( -1.811 -2.276 0.962) 3.063 3.276 ( 0.353 0.388 1.178) 1.290 3.280 ( -0.362 0.780 -0.241) 0.893 3.313 ( 2.043 -0.863 -2.521) 3.357 3.359 ( -1.353 -2.376 2.133) 3.468 3.376 ( 0.026 0.268 -0.298) 0.401 3.389 ( -1.814 -1.743 -1.062) 2.731 3.426 ( -0.023 -1.458 0.421) 1.518 3.472 ( -1.236 0.356 1.176) 1.743 3.495 ( -0.707 0.325 -3.251) 3.343 3.515 ( -0.634 -2.020 0.764) 2.251 3.559 ( 0.166 1.806 -1.197) 2.173 3.568 ( 0.858 -0.697 0.605) 1.260 3.635 ( 0.692 -0.475 0.572) 1.016 3.645 ( 2.769 -0.910 2.635) 3.929 3.663 ( 2.178 -1.143 -0.139) 2.464 3.704 ( 0.549 0.574 0.502) 0.940 3.725 ( -0.405 -0.966 -1.792) 2.076 3.769 ( 0.472 -0.831 1.848) 2.080 3.779 ( 2.825 -0.738 -1.084) 3.115 3.815 ( -0.808 -2.522 -0.537) 2.703 3.845 ( 0.444 -3.098 2.029) 3.729 3.889 ( -1.021 -3.024 3.580) 4.796 3.919 ( 0.589 -2.934 -1.784) 3.484 3.952 ( -0.164 -3.938 -0.033) 3.941 4.013 ( 0.102 0.109 -1.048) 1.059 4.022 ( 1.029 -0.519 -0.624) 1.311 4.188 ( 1.246 0.142 0.344) 1.301 4.232 ( -0.530 -0.230 -0.120) 0.590 4.264 ( -0.017 1.090 -0.361) 1.148 4.275 ( 0.710 0.309 1.158) 1.393 4.288 ( 1.102 3.476 0.082) 3.648 4.372 ( -1.503 1.259 -0.300) 1.984 4.414 ( -0.454 -0.092 0.887) 1.001 4.454 ( 0.759 -1.240 -1.442) 2.048 4.606 ( 2.405 0.645 -1.419) 2.866 4.619 ( 1.817 0.249 -1.005) 2.091 4.630 ( 1.952 0.787 -2.025) 2.921 4.674 ( 2.704 -0.308 -1.194) 2.972 4.709 ( -1.272 0.604 1.292) 1.911 4.758 ( -2.107 -0.160 1.184) 2.422 4.772 ( -1.133 0.030 1.170) 1.629 4.868 ( -3.133 -4.027 0.869) 5.176 5.039 ( -0.265 1.258 0.026) 1.286 5.132 ( 0.078 -1.691 -0.022) 1.693 5.182 ( 0.153 0.292 0.180) 0.375 5.251 ( -0.027 -1.825 -0.241) 1.841 7.103 ( 0.775 1.183 -0.014) 1.414 7.120 ( 0.379 0.985 0.083) 1.059 7.144 ( -0.554 0.713 -0.097) 0.908 7.151 ( -1.322 0.784 0.038) 1.538 7.232 ( 0.779 -1.453 -0.182) 1.659 7.246 ( -0.054 -1.625 0.263) 1.647 7.263 ( -0.097 -1.613 -0.138) 1.621 7.282 ( -0.114 -1.565 0.070) 1.571 7.807 ( 0.865 -0.678 0.048) 1.101 7.813 ( 1.255 -0.204 0.442) 1.346 7.831 ( 0.281 -0.676 -0.374) 0.822 7.852 ( 0.992 -1.267 -0.264) 1.631 7.960 ( 0.775 4.330 0.381) 4.415 7.989 ( 1.051 2.906 -0.132) 3.093 7.996 ( 1.037 3.531 -0.538) 3.719 8.019 ( -0.190 2.232 -0.154) 2.245 8.035 ( 0.210 1.876 0.111) 1.891 8.043 ( -0.381 2.979 0.005) 3.004 8.095 ( -2.194 2.489 0.372) 3.339 8.142 ( -2.522 1.741 -0.123) 3.067 8.268 ( 3.571 1.707 0.467) 3.985 8.300 ( 3.402 0.631 -0.046) 3.461 8.392 ( -1.554 -1.050 -0.035) 1.875 8.410 ( 0.430 2.108 -0.247) 2.165 8.455 ( 0.441 -2.746 0.424) 2.814 8.470 ( -2.430 -0.996 -0.137) 2.630 8.527 ( -1.730 -1.750 -0.243) 2.472 8.564 ( -2.714 0.148 0.328) 2.738 8.598 ( 2.913 -3.045 -0.245) 4.221 8.631 ( 2.306 -2.201 0.206) 3.195 8.701 ( 0.532 -2.711 0.250) 2.774 8.727 ( 0.173 -0.791 -0.263) 0.851 8.790 ( -0.134 1.934 -0.046) 1.939 8.821 ( -0.469 0.885 -0.160) 1.015 8.860 ( 0.431 -0.318 -0.019) 0.536 8.882 ( -0.498 -2.423 0.012) 2.474 9.052 ( -1.123 5.682 0.036) 5.792 9.077 ( -0.772 6.591 -0.193) 6.639 9.121 ( 1.398 2.554 0.098) 2.913 9.159 ( 0.262 2.272 0.271) 2.303 9.227 ( 1.665 4.752 -0.715) 5.086 9.260 ( -0.742 5.195 0.382) 5.261 9.332 ( -1.875 1.237 -0.018) 2.246 9.368 ( -2.466 2.082 -0.018) 3.228 9.388 ( 0.089 -0.433 0.085) 0.450 9.422 ( 0.246 -4.593 0.243) 4.606 9.441 ( 0.150 -2.945 0.101) 2.950 9.456 ( 0.238 -3.369 -0.349) 3.395 ======================= Grid point 12 (9/28) ======================= q-point: (-0.50 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( -0.000 6.831 -0.000) 6.831 0.770 ( 0.000 9.199 0.000) 9.199 0.847 ( 0.000 -0.207 0.000) 0.207 0.914 ( 0.000 -0.253 0.000) 0.253 0.918 ( -0.000 10.967 -0.000) 10.967 0.951 ( 0.000 12.118 -0.000) 12.118 1.086 ( 0.000 5.269 -0.000) 5.269 1.134 ( 0.000 5.736 -0.000) 5.736 1.181 ( -0.000 -0.128 -0.000) 0.128 1.216 ( 0.000 1.494 -0.000) 1.494 1.249 ( 0.000 4.596 0.000) 4.596 1.320 ( -0.000 1.450 0.000) 1.450 1.366 ( 0.000 -2.822 -0.000) 2.822 1.392 ( -0.000 0.249 -0.000) 0.249 1.403 ( 0.000 -2.552 -0.000) 2.552 1.457 ( -0.000 -4.914 0.000) 4.914 1.464 ( 0.000 -8.068 -0.000) 8.068 1.545 ( -0.000 -1.250 -0.000) 1.250 1.575 ( 0.000 -1.280 -0.000) 1.280 1.628 ( 0.000 -6.378 0.000) 6.378 1.652 ( 0.000 1.313 -0.000) 1.313 1.710 ( -0.000 0.440 -0.000) 0.440 1.710 ( 0.000 3.673 0.000) 3.673 1.741 ( 0.000 1.777 0.000) 1.777 1.779 ( 0.000 2.423 -0.000) 2.423 1.801 ( -0.000 -1.676 0.000) 1.676 1.847 ( 0.000 2.341 0.000) 2.341 1.861 ( 0.000 1.047 0.000) 1.047 1.888 ( 0.000 0.020 -0.000) 0.020 1.894 ( 0.000 -1.053 -0.000) 1.053 1.910 ( 0.000 1.639 0.000) 1.639 1.943 ( -0.000 5.105 -0.000) 5.105 1.944 ( 0.000 0.501 0.000) 0.501 1.986 ( 0.000 0.005 -0.000) 0.005 1.994 ( -0.000 0.326 -0.000) 0.326 2.019 ( -0.000 -1.148 -0.000) 1.148 2.022 ( 0.000 -1.858 -0.000) 1.858 2.051 ( 0.000 0.272 -0.000) 0.272 2.115 ( 0.000 -1.905 0.000) 1.905 2.139 ( -0.000 0.928 0.000) 0.928 2.141 ( 0.000 0.073 -0.000) 0.073 2.189 ( 0.000 -1.303 0.000) 1.303 2.209 ( -0.000 2.537 -0.000) 2.537 2.238 ( 0.000 -3.328 -0.000) 3.328 2.251 ( 0.000 -3.236 0.000) 3.236 2.266 ( 0.000 -0.321 -0.000) 0.321 2.298 ( -0.000 3.995 -0.000) 3.995 2.365 ( 0.000 -4.104 -0.000) 4.104 2.392 ( 0.000 -0.084 0.000) 0.084 2.402 ( -0.000 1.505 0.000) 1.505 2.427 ( -0.000 -0.653 -0.000) 0.653 2.437 ( 0.000 -1.095 0.000) 1.095 2.504 ( 0.000 -0.481 -0.000) 0.481 2.525 ( 0.000 -1.557 -0.000) 1.557 2.547 ( -0.000 -1.750 -0.000) 1.750 2.576 ( 0.000 -4.366 0.000) 4.366 2.635 ( 0.000 0.303 -0.000) 0.303 2.657 ( 0.000 -0.491 0.000) 0.491 2.702 ( 0.000 3.478 -0.000) 3.478 2.788 ( 0.000 -1.440 -0.000) 1.440 2.834 ( 0.000 0.305 0.000) 0.305 2.906 ( 0.000 -2.069 -0.000) 2.069 2.940 ( -0.000 0.066 -0.000) 0.066 3.004 ( -0.000 0.358 -0.000) 0.358 3.006 ( 0.000 4.072 -0.000) 4.072 3.048 ( 0.000 1.429 0.000) 1.429 3.097 ( 0.000 1.454 -0.000) 1.454 3.100 ( 0.000 0.543 0.000) 0.543 3.150 ( -0.000 0.795 -0.000) 0.795 3.159 ( 0.000 2.247 0.000) 2.247 3.191 ( 0.000 0.524 0.000) 0.524 3.198 ( 0.000 2.533 -0.000) 2.533 3.218 ( 0.000 -4.067 -0.000) 4.067 3.235 ( 0.000 -6.490 0.000) 6.490 3.290 ( 0.000 -0.115 0.000) 0.115 3.307 ( 0.000 1.345 0.000) 1.345 3.316 ( 0.000 -2.390 0.000) 2.390 3.336 ( 0.000 -3.600 -0.000) 3.600 3.365 ( -0.000 -3.494 -0.000) 3.494 3.384 ( 0.000 0.992 0.000) 0.992 3.411 ( 0.000 -0.996 -0.000) 0.996 3.453 ( 0.000 0.764 -0.000) 0.764 3.489 ( 0.000 0.309 0.000) 0.309 3.513 ( -0.000 -1.678 0.000) 1.678 3.564 ( 0.000 -0.102 0.000) 0.102 3.577 ( 0.000 0.684 -0.000) 0.684 3.643 ( 0.000 0.137 -0.000) 0.137 3.680 ( 0.000 -0.785 -0.000) 0.785 3.691 ( 0.000 -2.733 0.000) 2.733 3.708 ( 0.000 -1.327 0.000) 1.327 3.732 ( 0.000 0.108 0.000) 0.108 3.751 ( 0.000 -0.257 0.000) 0.257 3.808 ( 0.000 -1.597 -0.000) 1.597 3.815 ( -0.000 -2.371 0.000) 2.371 3.841 ( 0.000 -1.790 -0.000) 1.790 3.889 ( -0.000 -2.357 -0.000) 2.357 3.923 ( 0.000 -2.360 0.000) 2.360 3.952 ( 0.000 -3.941 -0.000) 3.941 4.012 ( 0.000 -0.334 0.000) 0.334 4.032 ( -0.000 -0.882 0.000) 0.882 4.207 ( -0.000 0.227 -0.000) 0.227 4.221 ( 0.000 -0.191 0.000) 0.191 4.265 ( 0.000 1.400 0.000) 1.400 4.282 ( 0.000 0.403 -0.000) 0.403 4.303 ( 0.000 2.508 -0.000) 2.508 4.351 ( 0.000 2.059 0.000) 2.059 4.410 ( 0.000 0.043 -0.000) 0.043 4.458 ( 0.000 -1.865 0.000) 1.865 4.632 ( -0.000 0.443 -0.000) 0.443 4.648 ( 0.000 1.383 -0.000) 1.383 4.670 ( 0.000 -0.028 -0.000) 0.028 4.687 ( -0.000 -2.175 0.000) 2.175 4.709 ( -0.000 0.349 -0.000) 0.349 4.724 ( -0.000 -0.826 0.000) 0.826 4.763 ( 0.000 0.338 -0.000) 0.338 4.820 ( -0.000 -1.477 -0.000) 1.477 5.037 ( 0.000 1.205 0.000) 1.205 5.133 ( 0.000 -2.002 -0.000) 2.002 5.184 ( 0.000 0.220 0.000) 0.220 5.250 ( 0.000 -1.958 0.000) 1.958 7.120 ( -0.000 1.371 -0.000) 1.371 7.123 ( 0.000 0.316 0.000) 0.316 7.132 ( -0.000 0.575 -0.000) 0.575 7.134 ( 0.000 1.433 0.000) 1.433 7.237 ( 0.000 -1.948 -0.000) 1.948 7.252 ( 0.000 -1.981 0.000) 1.981 7.259 ( 0.000 -1.113 -0.000) 1.113 7.281 ( 0.000 -1.580 0.000) 1.580 7.817 ( 0.000 -0.833 0.000) 0.833 7.831 ( 0.000 -1.100 0.000) 1.100 7.831 ( -0.000 -0.444 -0.000) 0.444 7.862 ( 0.000 -1.529 0.000) 1.529 7.970 ( 0.000 2.990 -0.000) 2.990 7.998 ( 0.000 3.422 0.000) 3.422 8.005 ( 0.000 1.788 -0.000) 1.788 8.020 ( 0.000 4.639 0.000) 4.639 8.033 ( 0.000 2.535 -0.000) 2.535 8.044 ( 0.000 3.443 -0.000) 3.443 8.076 ( 0.000 1.628 -0.000) 1.628 8.118 ( 0.000 2.729 -0.000) 2.729 8.325 ( -0.000 1.483 -0.000) 1.483 8.330 ( 0.000 -0.577 0.000) 0.577 8.363 ( 0.000 -1.701 -0.000) 1.701 8.393 ( -0.000 -0.038 -0.000) 0.038 8.466 ( 0.000 0.991 -0.000) 0.991 8.491 ( -0.000 -1.483 -0.000) 1.483 8.499 ( 0.000 -1.462 0.000) 1.462 8.503 ( 0.000 0.284 -0.000) 0.284 8.633 ( 0.000 -2.299 0.000) 2.299 8.692 ( -0.000 -4.926 -0.000) 4.926 8.695 ( 0.000 -1.593 0.000) 1.593 8.699 ( -0.000 -4.317 0.000) 4.317 8.793 ( 0.000 2.735 0.000) 2.735 8.840 ( -0.000 -0.956 0.000) 0.956 8.841 ( 0.000 3.103 -0.000) 3.103 8.880 ( 0.000 -0.727 -0.000) 0.727 9.038 ( 0.000 6.362 -0.000) 6.362 9.070 ( 0.000 6.705 0.000) 6.705 9.135 ( 0.000 1.852 0.000) 1.852 9.161 ( 0.000 1.830 -0.000) 1.830 9.247 ( 0.000 6.334 0.000) 6.334 9.269 ( 0.000 6.056 -0.000) 6.056 9.302 ( 0.000 0.295 0.000) 0.295 9.332 ( 0.000 0.284 -0.000) 0.284 9.392 ( 0.000 0.949 -0.000) 0.949 9.424 ( 0.000 -5.982 -0.000) 5.982 9.444 ( 0.000 -0.163 -0.000) 0.163 9.456 ( 0.000 -5.552 -0.000) 5.552 ======================= Grid point 15 (10/28) ======================= 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 0.000 5.695 0.000) 5.695 0.797 ( 0.000 3.350 0.000) 3.350 0.858 ( 0.000 12.257 0.000) 12.257 1.024 ( 0.000 1.803 0.000) 1.803 1.049 ( 0.000 -0.072 0.000) 0.072 1.072 ( 0.000 -7.219 0.000) 7.219 1.135 ( 0.000 6.564 0.000) 6.564 1.205 ( 0.000 2.777 0.000) 2.777 1.225 ( 0.000 0.092 0.000) 0.092 1.265 ( 0.000 -6.328 0.000) 6.328 1.290 ( 0.000 1.235 0.000) 1.235 1.319 ( 0.000 -2.532 0.000) 2.532 1.373 ( 0.000 -0.151 0.000) 0.151 1.379 ( 0.000 5.914 0.000) 5.914 1.390 ( 0.000 -2.032 0.000) 2.032 1.411 ( 0.000 2.190 0.000) 2.190 1.423 ( 0.000 -1.801 0.000) 1.801 1.467 ( 0.000 -0.410 0.000) 0.410 1.558 ( 0.000 3.451 0.000) 3.451 1.586 ( 0.000 -0.141 0.000) 0.141 1.603 ( 0.000 3.296 0.000) 3.296 1.655 ( 0.000 -1.402 0.000) 1.402 1.722 ( 0.000 1.710 0.000) 1.710 1.727 ( 0.000 -0.427 0.000) 0.427 1.746 ( 0.000 -2.060 0.000) 2.060 1.755 ( 0.000 -1.819 0.000) 1.819 1.775 ( 0.000 0.536 0.000) 0.536 1.776 ( 0.000 -1.599 0.000) 1.599 1.856 ( 0.000 0.398 0.000) 0.398 1.861 ( 0.000 4.394 0.000) 4.394 1.870 ( 0.000 2.085 0.000) 2.085 1.940 ( 0.000 -3.642 0.000) 3.642 1.957 ( 0.000 -0.386 0.000) 0.386 1.983 ( 0.000 -0.697 0.000) 0.697 1.999 ( 0.000 -2.396 0.000) 2.396 2.038 ( 0.000 -6.842 0.000) 6.842 2.110 ( 0.000 1.902 0.000) 1.902 2.116 ( 0.000 5.043 0.000) 5.043 2.125 ( 0.000 0.982 0.000) 0.982 2.141 ( 0.000 0.940 0.000) 0.940 2.194 ( 0.000 -1.231 0.000) 1.231 2.195 ( 0.000 -1.323 0.000) 1.323 2.239 ( 0.000 -0.913 0.000) 0.913 2.256 ( 0.000 2.882 0.000) 2.882 2.306 ( 0.000 -0.940 0.000) 0.940 2.307 ( 0.000 -4.682 0.000) 4.682 2.370 ( 0.000 0.990 0.000) 0.990 2.381 ( 0.000 -0.150 0.000) 0.150 2.394 ( 0.000 1.859 0.000) 1.859 2.419 ( 0.000 -0.323 0.000) 0.323 2.423 ( 0.000 -1.636 0.000) 1.636 2.441 ( 0.000 -0.936 0.000) 0.936 2.447 ( 0.000 0.120 0.000) 0.120 2.494 ( 0.000 -2.112 0.000) 2.112 2.611 ( 0.000 2.990 0.000) 2.990 2.622 ( 0.000 1.649 0.000) 1.649 2.643 ( 0.000 -1.079 0.000) 1.079 2.677 ( 0.000 3.341 0.000) 3.341 2.678 ( 0.000 -3.544 0.000) 3.544 2.747 ( 0.000 -2.306 0.000) 2.306 2.830 ( 0.000 -1.297 0.000) 1.297 2.836 ( 0.000 -0.984 0.000) 0.984 2.948 ( 0.000 2.216 0.000) 2.216 3.005 ( 0.000 -1.686 0.000) 1.686 3.060 ( 0.000 0.092 0.000) 0.092 3.078 ( 0.000 -1.579 0.000) 1.579 3.122 ( 0.000 1.146 0.000) 1.146 3.124 ( 0.000 0.598 0.000) 0.598 3.153 ( 0.000 0.655 0.000) 0.655 3.162 ( 0.000 1.955 0.000) 1.955 3.163 ( 0.000 -1.172 0.000) 1.172 3.220 ( 0.000 -0.944 0.000) 0.944 3.220 ( 0.000 4.250 0.000) 4.250 3.250 ( 0.000 -1.134 0.000) 1.134 3.251 ( 0.000 0.308 0.000) 0.308 3.277 ( 0.000 -1.847 0.000) 1.847 3.349 ( 0.000 2.381 0.000) 2.381 3.371 ( 0.000 -0.460 0.000) 0.460 3.381 ( 0.000 -0.633 0.000) 0.633 3.397 ( 0.000 -0.356 0.000) 0.356 3.413 ( 0.000 -0.235 0.000) 0.235 3.436 ( 0.000 -3.301 0.000) 3.301 3.455 ( 0.000 -1.625 0.000) 1.625 3.459 ( 0.000 -1.027 0.000) 1.027 3.595 ( 0.000 2.273 0.000) 2.273 3.601 ( 0.000 2.885 0.000) 2.885 3.611 ( 0.000 -1.345 0.000) 1.345 3.637 ( 0.000 1.571 0.000) 1.571 3.654 ( 0.000 -1.248 0.000) 1.248 3.688 ( 0.000 -0.197 0.000) 0.197 3.693 ( 0.000 -1.515 0.000) 1.515 3.724 ( 0.000 -5.235 0.000) 5.235 3.752 ( 0.000 2.398 0.000) 2.398 3.793 ( 0.000 2.044 0.000) 2.044 3.818 ( 0.000 1.816 0.000) 1.816 3.819 ( 0.000 -4.376 0.000) 4.376 3.837 ( 0.000 -2.783 0.000) 2.783 3.886 ( 0.000 -3.778 0.000) 3.778 4.009 ( 0.000 0.391 0.000) 0.391 4.017 ( 0.000 -0.189 0.000) 0.189 4.187 ( 0.000 1.058 0.000) 1.058 4.214 ( 0.000 -1.463 0.000) 1.463 4.278 ( 0.000 0.381 0.000) 0.381 4.278 ( 0.000 0.362 0.000) 0.362 4.348 ( 0.000 3.098 0.000) 3.098 4.398 ( 0.000 -1.772 0.000) 1.772 4.410 ( 0.000 1.042 0.000) 1.042 4.430 ( 0.000 -0.680 0.000) 0.680 4.600 ( 0.000 0.775 0.000) 0.775 4.609 ( 0.000 -0.054 0.000) 0.054 4.627 ( 0.000 0.877 0.000) 0.877 4.645 ( 0.000 -0.706 0.000) 0.706 4.742 ( 0.000 1.162 0.000) 1.162 4.765 ( 0.000 -1.053 0.000) 1.053 4.789 ( 0.000 0.921 0.000) 0.921 4.820 ( 0.000 -2.422 0.000) 2.422 5.072 ( 0.000 1.591 0.000) 1.591 5.103 ( 0.000 -1.483 0.000) 1.483 5.193 ( 0.000 0.918 0.000) 0.918 5.218 ( 0.000 -1.521 0.000) 1.521 7.128 ( 0.000 1.848 0.000) 1.848 7.140 ( 0.000 1.153 0.000) 1.153 7.154 ( 0.000 -0.263 0.000) 0.263 7.164 ( 0.000 -1.099 0.000) 1.099 7.211 ( 0.000 0.345 0.000) 0.345 7.230 ( 0.000 -1.132 0.000) 1.132 7.235 ( 0.000 -0.090 0.000) 0.090 7.252 ( 0.000 -1.459 0.000) 1.459 7.796 ( 0.000 0.409 0.000) 0.409 7.806 ( 0.000 0.494 0.000) 0.494 7.811 ( 0.000 -0.943 0.000) 0.943 7.822 ( 0.000 -0.987 0.000) 0.987 8.006 ( 0.000 1.211 0.000) 1.211 8.015 ( 0.000 0.654 0.000) 0.654 8.035 ( 0.000 0.436 0.000) 0.436 8.036 ( 0.000 0.481 0.000) 0.481 8.099 ( 0.000 4.057 0.000) 4.057 8.136 ( 0.000 4.668 0.000) 4.668 8.145 ( 0.000 -0.301 0.000) 0.301 8.183 ( 0.000 -0.175 0.000) 0.175 8.278 ( 0.000 2.864 0.000) 2.864 8.312 ( 0.000 2.601 0.000) 2.601 8.355 ( 0.000 -4.184 0.000) 4.184 8.369 ( 0.000 -3.657 0.000) 3.657 8.465 ( 0.000 1.925 0.000) 1.925 8.469 ( 0.000 -0.603 0.000) 0.603 8.480 ( 0.000 -1.915 0.000) 1.915 8.516 ( 0.000 -2.952 0.000) 2.952 8.575 ( 0.000 2.053 0.000) 2.053 8.633 ( 0.000 -3.165 0.000) 3.165 8.686 ( 0.000 3.656 0.000) 3.656 8.737 ( 0.000 0.035 0.000) 0.035 8.813 ( 0.000 -0.072 0.000) 0.072 8.818 ( 0.000 -0.887 0.000) 0.887 8.819 ( 0.000 -0.728 0.000) 0.728 8.846 ( 0.000 -1.248 0.000) 1.248 9.142 ( 0.000 3.070 0.000) 3.070 9.167 ( 0.000 1.916 0.000) 1.916 9.181 ( 0.000 3.191 0.000) 3.191 9.191 ( 0.000 0.461 0.000) 0.461 9.254 ( 0.000 -0.302 0.000) 0.302 9.285 ( 0.000 0.243 0.000) 0.243 9.299 ( 0.000 -4.074 0.000) 4.074 9.321 ( 0.000 -3.877 0.000) 3.877 9.409 ( 0.000 1.186 0.000) 1.186 9.415 ( 0.000 1.057 0.000) 1.057 9.465 ( 0.000 3.315 0.000) 3.315 9.487 ( 0.000 1.475 0.000) 1.475 ======================= Grid point 16 (11/28) ======================= q-point: ( 0.25 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 3.320 5.212 1.032) 6.265 0.843 ( 3.304 4.719 1.901) 6.066 0.916 ( 5.194 9.281 -1.518) 10.743 1.006 ( -1.455 1.680 -1.743) 2.825 1.024 ( -3.175 0.510 -1.761) 3.666 1.088 ( 3.185 -3.748 -1.455) 5.130 1.152 ( 1.511 -0.068 0.793) 1.708 1.200 ( -0.427 5.841 1.484) 6.042 1.228 ( -3.331 -3.465 1.175) 4.948 1.260 ( -0.228 1.311 -1.046) 1.692 1.304 ( 1.697 1.024 -1.430) 2.444 1.320 ( -1.010 -0.242 -2.360) 2.579 1.337 ( -0.886 2.485 2.937) 3.948 1.355 ( -2.506 -0.713 1.386) 2.951 1.392 ( -0.758 0.060 1.158) 1.385 1.411 ( 0.704 -0.514 0.788) 1.175 1.422 ( 2.650 -1.526 1.429) 3.375 1.466 ( -0.698 -2.766 -0.199) 2.860 1.552 ( -0.977 3.801 -1.129) 4.084 1.583 ( -0.644 0.143 -0.051) 0.661 1.658 ( 4.363 2.280 0.621) 4.962 1.683 ( 2.364 0.704 0.995) 2.659 1.724 ( 2.619 0.455 -1.166) 2.903 1.745 ( 0.251 -0.861 0.601) 1.080 1.765 ( 3.902 0.451 -0.665) 3.984 1.789 ( 1.459 -0.493 0.963) 1.816 1.804 ( 1.417 0.013 -0.800) 1.627 1.827 ( 4.246 -1.779 -1.120) 4.738 1.861 ( 2.136 2.359 -1.992) 3.755 1.877 ( 1.666 1.145 0.706) 2.141 1.896 ( 2.094 -1.042 0.147) 2.344 1.937 ( -0.722 -1.266 1.768) 2.291 1.959 ( 0.585 -2.741 0.953) 2.960 1.981 ( -0.473 0.359 -0.698) 0.917 1.993 ( -0.648 -1.215 -0.006) 1.377 2.014 ( 0.109 -4.013 -1.332) 4.230 2.063 ( -3.654 0.023 -0.624) 3.707 2.088 ( -3.304 -0.277 1.739) 3.744 2.096 ( -3.063 1.926 -0.924) 3.735 2.146 ( 0.680 3.479 -0.076) 3.545 2.154 ( -3.011 -1.594 -1.023) 3.557 2.212 ( -1.740 1.130 -1.088) 2.343 2.216 ( -0.649 -2.756 -0.679) 2.911 2.249 ( -1.444 1.583 -0.040) 2.143 2.297 ( -0.980 -2.805 1.361) 3.268 2.312 ( -2.431 -0.105 0.139) 2.437 2.321 ( -4.116 1.245 -1.028) 4.422 2.353 ( -2.631 -0.196 0.482) 2.682 2.384 ( 0.063 0.344 -0.489) 0.602 2.411 ( -0.756 -1.158 2.563) 2.912 2.417 ( 0.163 -1.508 -1.314) 2.007 2.434 ( -1.411 -0.841 0.633) 1.760 2.477 ( -0.494 -0.111 1.275) 1.372 2.488 ( 2.003 -0.870 -0.638) 2.275 2.565 ( -1.816 0.854 -1.440) 2.469 2.583 ( -1.481 1.310 -1.462) 2.459 2.656 ( 1.615 3.009 0.066) 3.416 2.664 ( -0.183 2.115 1.473) 2.584 2.711 ( -0.513 -2.952 0.652) 3.066 2.732 ( 1.142 -2.352 1.956) 3.265 2.869 ( 1.207 0.285 -0.086) 1.243 2.882 ( 1.900 -0.265 -1.219) 2.273 2.926 ( -0.892 2.589 0.715) 2.830 3.003 ( 0.084 -3.394 0.858) 3.501 3.062 ( 0.512 -0.658 -0.608) 1.032 3.081 ( 0.815 -1.668 -0.744) 2.000 3.114 ( -1.439 1.601 -1.758) 2.779 3.128 ( -2.588 0.727 1.662) 3.160 3.136 ( 0.590 2.467 -1.703) 3.055 3.146 ( 1.042 -0.133 -0.763) 1.298 3.163 ( -2.762 0.129 -0.119) 2.767 3.179 ( -1.454 -0.824 -0.970) 1.932 3.226 ( -1.289 0.002 1.214) 1.771 3.231 ( 0.288 0.775 -0.008) 0.827 3.249 ( -0.909 -1.383 1.037) 1.953 3.276 ( 0.195 -2.908 -0.540) 2.964 3.339 ( -1.513 2.132 0.735) 2.715 3.347 ( -0.820 2.789 -1.140) 3.123 3.380 ( 0.007 -0.455 0.561) 0.722 3.395 ( -0.097 1.452 1.381) 2.006 3.418 ( -0.716 -1.491 -1.920) 2.534 3.444 ( 0.111 -2.791 1.904) 3.381 3.452 ( 0.660 -1.903 -2.597) 3.287 3.471 ( 0.172 -1.470 1.113) 1.852 3.577 ( -0.747 0.900 -1.922) 2.250 3.589 ( -0.700 1.157 -0.546) 1.458 3.629 ( 1.339 0.159 0.263) 1.373 3.652 ( 0.006 -0.797 -0.456) 0.918 3.669 ( 1.541 1.469 2.382) 3.195 3.691 ( 1.316 -0.905 -0.939) 1.852 3.714 ( 1.774 -0.982 -0.344) 2.057 3.727 ( 0.330 -0.783 -0.650) 1.070 3.769 ( -0.156 -0.553 1.450) 1.560 3.794 ( -1.055 -1.313 2.890) 3.345 3.808 ( 0.562 0.993 0.866) 1.432 3.827 ( 2.037 -2.490 1.479) 3.541 3.860 ( 1.396 -1.618 0.394) 2.173 3.884 ( 0.006 -2.728 -0.810) 2.846 4.014 ( 0.200 -0.069 -1.050) 1.071 4.016 ( -0.183 -0.177 -0.954) 0.987 4.198 ( 1.083 0.899 0.454) 1.479 4.219 ( 0.300 -0.977 0.181) 1.038 4.280 ( 0.258 0.431 0.093) 0.510 4.281 ( 0.326 0.230 -0.122) 0.418 4.354 ( 0.527 2.846 0.108) 2.897 4.393 ( -0.615 -0.131 0.366) 0.728 4.406 ( -0.186 0.074 0.151) 0.251 4.427 ( -0.472 -1.318 -1.258) 1.882 4.617 ( 1.899 0.371 -1.492) 2.443 4.621 ( 1.259 -0.040 -0.955) 1.581 4.646 ( 1.706 0.740 -1.590) 2.447 4.662 ( 1.650 -0.805 -1.109) 2.145 4.725 ( -1.641 0.965 1.662) 2.527 4.745 ( -2.057 -0.914 1.674) 2.805 4.784 ( -0.524 0.994 0.462) 1.215 4.811 ( -1.034 -1.837 0.513) 2.170 5.069 ( -0.273 1.579 0.137) 1.609 5.100 ( -0.265 -1.550 0.128) 1.578 5.193 ( -0.011 0.818 -0.056) 0.820 5.217 ( -0.139 -1.500 -0.188) 1.518 7.129 ( 0.169 1.300 0.075) 1.313 7.139 ( -0.105 0.647 0.015) 0.655 7.157 ( -0.020 0.379 0.149) 0.408 7.163 ( -0.070 0.134 -0.193) 0.245 7.210 ( -0.470 -0.652 -0.116) 0.812 7.212 ( -0.479 -1.084 -0.122) 1.192 7.244 ( 0.213 -0.384 0.107) 0.452 7.253 ( 0.082 -1.165 0.107) 1.173 7.802 ( 0.491 0.195 0.045) 0.530 7.809 ( 0.306 -0.202 0.467) 0.594 7.817 ( 0.540 -0.354 -0.492) 0.811 7.827 ( 0.586 -1.076 -0.060) 1.227 8.012 ( 0.590 1.453 0.217) 1.583 8.023 ( 0.691 0.384 -0.134) 0.802 8.035 ( 0.026 0.778 0.091) 0.783 8.044 ( 0.622 -0.046 -0.212) 0.658 8.095 ( -0.352 3.740 -0.082) 3.757 8.124 ( -0.832 3.865 -0.296) 3.964 8.138 ( -0.825 0.675 0.320) 1.113 8.170 ( -0.828 0.393 -0.142) 0.927 8.301 ( 1.865 1.652 0.512) 2.544 8.321 ( 0.731 1.009 -0.432) 1.319 8.351 ( -0.545 -2.493 0.073) 2.553 8.364 ( -0.502 -3.578 0.101) 3.614 8.467 ( 0.656 1.079 -0.157) 1.272 8.475 ( 1.396 2.738 0.100) 3.075 8.507 ( 2.181 -1.883 -0.003) 2.881 8.538 ( 1.246 -2.563 -0.052) 2.850 8.564 ( 0.032 0.371 0.061) 0.378 8.618 ( -1.735 -2.227 -0.154) 2.827 8.639 ( -4.017 1.336 0.352) 4.248 8.704 ( -3.587 -2.725 0.138) 4.507 8.818 ( 1.145 0.913 0.094) 1.467 8.825 ( 1.109 0.482 0.111) 1.214 8.854 ( 2.294 0.143 -0.325) 2.321 8.871 ( 1.638 -0.423 -0.150) 1.698 9.139 ( -0.397 2.816 0.242) 2.854 9.159 ( -0.711 1.031 -0.099) 1.256 9.177 ( -0.273 2.752 -0.508) 2.812 9.193 ( -0.069 0.827 0.449) 0.944 9.273 ( 1.349 -0.129 -0.197) 1.370 9.282 ( 1.502 0.178 -0.031) 1.513 9.313 ( 0.749 -2.839 -0.083) 2.937 9.339 ( 1.635 -3.866 -0.027) 4.198 9.390 ( -1.855 2.125 0.200) 2.828 9.404 ( -1.008 1.356 0.238) 1.707 9.443 ( -2.214 2.688 -0.284) 3.493 9.470 ( -1.676 0.598 0.079) 1.781 ======================= Grid point 17 (12/28) ======================= q-point: (-0.50 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -0.000 4.267 0.000) 4.267 0.877 ( 0.000 3.192 -0.000) 3.192 0.944 ( 0.000 3.192 -0.000) 3.192 0.954 ( -0.000 6.427 0.000) 6.427 1.067 ( 0.000 0.018 -0.000) 0.018 1.124 ( 0.000 1.136 -0.000) 1.136 1.143 ( 0.000 3.908 0.000) 3.908 1.172 ( 0.000 -0.226 -0.000) 0.226 1.214 ( 0.000 2.984 -0.000) 2.984 1.236 ( 0.000 -2.853 0.000) 2.853 1.303 ( 0.000 3.027 -0.000) 3.027 1.310 ( 0.000 0.183 -0.000) 0.183 1.335 ( -0.000 -0.338 0.000) 0.338 1.344 ( 0.000 -2.611 -0.000) 2.611 1.393 ( 0.000 0.202 -0.000) 0.202 1.414 ( -0.000 1.598 0.000) 1.598 1.459 ( 0.000 -6.630 0.000) 6.630 1.472 ( 0.000 -0.480 -0.000) 0.480 1.533 ( 0.000 4.448 -0.000) 4.448 1.578 ( 0.000 -0.203 0.000) 0.203 1.691 ( 0.000 2.357 -0.000) 2.357 1.721 ( 0.000 0.486 -0.000) 0.486 1.757 ( -0.000 0.757 -0.000) 0.757 1.770 ( 0.000 -1.009 -0.000) 1.009 1.791 ( 0.000 3.291 0.000) 3.291 1.794 ( 0.000 -2.561 -0.000) 2.561 1.826 ( 0.000 -1.925 -0.000) 1.925 1.858 ( -0.000 0.836 0.000) 0.836 1.889 ( 0.000 1.554 -0.000) 1.554 1.923 ( 0.000 1.135 0.000) 1.135 1.926 ( -0.000 -1.008 0.000) 1.008 1.941 ( -0.000 -2.433 0.000) 2.433 1.948 ( 0.000 -2.842 -0.000) 2.842 1.961 ( -0.000 -2.573 -0.000) 2.573 2.000 ( -0.000 4.676 0.000) 4.676 2.022 ( -0.000 0.743 0.000) 0.743 2.032 ( 0.000 1.556 -0.000) 1.556 2.073 ( 0.000 -0.287 -0.000) 0.287 2.086 ( 0.000 -0.203 -0.000) 0.203 2.116 ( -0.000 -2.449 0.000) 2.449 2.124 ( -0.000 -1.503 -0.000) 1.503 2.131 ( 0.000 -6.180 -0.000) 6.180 2.197 ( 0.000 3.197 -0.000) 3.197 2.227 ( 0.000 -0.593 0.000) 0.593 2.269 ( 0.000 0.319 0.000) 0.319 2.291 ( 0.000 0.960 0.000) 0.960 2.303 ( 0.000 1.998 -0.000) 1.998 2.338 ( 0.000 -2.484 0.000) 2.484 2.369 ( 0.000 -0.370 -0.000) 0.370 2.389 ( 0.000 -1.849 0.000) 1.849 2.413 ( 0.000 0.447 -0.000) 0.447 2.419 ( 0.000 -0.138 0.000) 0.138 2.494 ( 0.000 -1.621 0.000) 1.621 2.501 ( 0.000 -1.542 -0.000) 1.542 2.558 ( 0.000 3.027 -0.000) 3.027 2.577 ( 0.000 2.645 -0.000) 2.645 2.670 ( -0.000 3.014 -0.000) 3.014 2.671 ( 0.000 1.719 0.000) 1.719 2.726 ( 0.000 -3.529 -0.000) 3.529 2.734 ( -0.000 -1.109 0.000) 1.109 2.852 ( 0.000 1.785 0.000) 1.785 2.876 ( 0.000 -0.326 -0.000) 0.326 2.942 ( 0.000 0.523 -0.000) 0.523 3.006 ( -0.000 -2.910 -0.000) 2.910 3.081 ( 0.000 -3.231 -0.000) 3.231 3.092 ( -0.000 2.187 0.000) 2.187 3.094 ( 0.000 2.821 -0.000) 2.821 3.107 ( 0.000 0.817 -0.000) 0.817 3.112 ( 0.000 -0.452 -0.000) 0.452 3.128 ( 0.000 -2.783 0.000) 2.783 3.172 ( -0.000 0.549 0.000) 0.549 3.203 ( -0.000 0.505 0.000) 0.505 3.205 ( 0.000 2.537 -0.000) 2.537 3.209 ( 0.000 -2.549 0.000) 2.549 3.244 ( 0.000 -2.804 -0.000) 2.804 3.274 ( 0.000 -3.751 -0.000) 3.751 3.325 ( 0.000 2.726 0.000) 2.726 3.337 ( 0.000 3.815 0.000) 3.815 3.377 ( 0.000 4.135 -0.000) 4.135 3.399 ( -0.000 -2.260 -0.000) 2.260 3.412 ( 0.000 -1.407 0.000) 1.407 3.437 ( 0.000 -0.222 -0.000) 0.222 3.462 ( 0.000 -2.758 0.000) 2.758 3.465 ( 0.000 -1.750 -0.000) 1.750 3.575 ( 0.000 1.079 0.000) 1.079 3.583 ( 0.000 -0.058 -0.000) 0.058 3.648 ( -0.000 -0.626 -0.000) 0.626 3.649 ( 0.000 -1.526 0.000) 1.526 3.697 ( -1.151 1.401 -0.177) 1.822 3.697 ( 1.151 1.698 0.177) 2.059 3.729 ( 0.000 -0.697 -0.000) 0.697 3.741 ( 0.000 -0.524 0.000) 0.524 3.762 ( 0.000 -1.990 -0.000) 1.990 3.765 ( -0.000 -2.374 0.000) 2.374 3.820 ( 0.000 0.817 0.000) 0.817 3.859 ( 0.000 -3.304 0.000) 3.304 3.873 ( -0.000 -0.187 -0.000) 0.187 3.887 ( 0.000 -1.866 0.000) 1.866 4.010 ( 0.000 -0.031 0.000) 0.031 4.015 ( -0.000 -0.589 0.000) 0.589 4.214 ( -0.000 0.347 -0.000) 0.347 4.218 ( 0.000 -0.110 0.000) 0.110 4.285 ( 0.000 0.439 0.000) 0.439 4.286 ( 0.000 0.152 -0.000) 0.152 4.360 ( 0.000 2.740 0.000) 2.740 4.384 ( 0.000 0.986 0.000) 0.986 4.407 ( 0.000 -0.364 -0.000) 0.364 4.418 ( 0.000 -2.019 0.000) 2.019 4.637 ( -0.000 0.244 -0.000) 0.244 4.650 ( 0.000 -1.187 -0.000) 1.187 4.670 ( 0.000 0.626 -0.000) 0.626 4.672 ( -0.000 0.212 0.000) 0.212 4.711 ( 0.000 -0.078 -0.000) 0.078 4.712 ( -0.000 -0.313 0.000) 0.313 4.777 ( 0.000 0.878 -0.000) 0.878 4.796 ( 0.000 -0.978 -0.000) 0.978 5.066 ( 0.000 1.536 0.000) 1.536 5.097 ( 0.000 -1.609 -0.000) 1.609 5.193 ( 0.000 0.722 0.000) 0.722 5.215 ( 0.000 -1.473 0.000) 1.473 7.133 ( 0.000 0.573 0.000) 0.573 7.138 ( 0.000 0.244 -0.000) 0.244 7.152 ( 0.000 1.310 -0.000) 1.310 7.164 ( 0.000 1.095 -0.000) 1.095 7.200 ( 0.000 -1.215 -0.000) 1.215 7.215 ( 0.000 -1.740 0.000) 1.740 7.244 ( 0.000 -0.185 -0.000) 0.185 7.254 ( 0.000 -1.021 0.000) 1.021 7.807 ( 0.000 -0.046 0.000) 0.046 7.813 ( 0.000 -0.617 0.000) 0.617 7.823 ( 0.000 -0.036 -0.000) 0.036 7.834 ( 0.000 -1.087 -0.000) 1.087 8.019 ( 0.000 1.512 -0.000) 1.512 8.031 ( 0.000 0.271 0.000) 0.271 8.034 ( 0.000 1.139 -0.000) 1.139 8.051 ( 0.000 -0.311 0.000) 0.311 8.091 ( 0.000 3.426 -0.000) 3.426 8.118 ( 0.000 3.465 0.000) 3.465 8.127 ( 0.000 0.955 -0.000) 0.955 8.163 ( 0.000 0.232 -0.000) 0.232 8.324 ( -0.000 -0.284 0.000) 0.284 8.326 ( 0.000 -1.012 0.000) 1.012 8.347 ( 0.000 -0.220 -0.000) 0.220 8.353 ( 0.000 -1.330 -0.000) 1.330 8.488 ( -0.000 1.425 -0.000) 1.425 8.498 ( 0.000 2.042 0.000) 2.042 8.523 ( 0.000 1.381 0.000) 1.381 8.540 ( -0.000 3.302 0.000) 3.302 8.576 ( 0.000 -2.226 -0.000) 2.226 8.590 ( 0.000 -4.153 0.000) 4.153 8.617 ( 0.000 -3.492 -0.000) 3.492 8.642 ( -0.000 -3.725 -0.000) 3.725 8.833 ( 0.000 1.075 0.000) 1.075 8.838 ( 0.000 0.289 0.000) 0.289 8.878 ( 0.000 0.785 -0.000) 0.785 8.887 ( 0.000 0.782 -0.000) 0.782 9.132 ( 0.000 2.771 -0.000) 2.771 9.152 ( 0.000 0.210 0.000) 0.210 9.174 ( 0.000 2.915 0.000) 2.915 9.190 ( 0.000 0.739 -0.000) 0.739 9.288 ( 0.000 -0.276 -0.000) 0.276 9.320 ( -0.000 -3.384 0.000) 3.384 9.321 ( 0.000 -0.090 -0.000) 0.090 9.341 ( -0.000 0.205 -0.000) 0.205 9.376 ( -0.000 0.953 0.000) 0.953 9.395 ( 0.000 4.311 0.000) 4.311 9.410 ( 0.000 -0.305 -0.000) 0.305 9.447 ( 0.000 -0.632 -0.000) 0.632 ======================= Grid point 35 (13/28) ======================= 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( -1.788 0.000 13.273) 13.393 0.381 ( 0.109 0.000 16.950) 16.950 0.557 ( 1.845 0.000 -8.668) 8.862 0.684 ( -0.970 0.000 28.937) 28.953 0.722 ( -0.654 0.000 -13.124) 13.141 0.922 ( 0.159 0.000 2.830) 2.835 1.026 ( -1.468 0.000 -6.335) 6.503 1.134 ( -2.496 0.000 -5.614) 6.144 1.238 ( -4.478 0.000 -2.574) 5.165 1.246 ( 6.949 0.000 -5.936) 9.139 1.259 ( 7.613 0.000 1.405) 7.741 1.300 ( -1.882 0.000 -1.768) 2.582 1.311 ( -1.039 0.000 3.866) 4.003 1.339 ( 2.733 0.000 0.516) 2.781 1.361 ( -1.576 0.000 -2.409) 2.879 1.392 ( -1.031 0.000 -1.995) 2.246 1.425 ( 2.801 0.000 6.247) 6.847 1.536 ( -2.412 0.000 -3.230) 4.032 1.574 ( -3.217 0.000 1.146) 3.415 1.610 ( 1.540 0.000 -0.723) 1.701 1.632 ( 1.491 0.000 0.800) 1.692 1.644 ( 3.545 0.000 -1.029) 3.691 1.660 ( -4.599 0.000 -0.092) 4.600 1.666 ( -3.378 0.000 -1.109) 3.555 1.753 ( -3.429 0.000 0.832) 3.529 1.760 ( 1.238 0.000 -1.216) 1.736 1.798 ( 3.298 0.000 -0.052) 3.299 1.831 ( -1.479 0.000 2.195) 2.647 1.863 ( 2.163 0.000 2.978) 3.680 1.892 ( -1.882 0.000 0.568) 1.966 1.928 ( -1.797 0.000 -1.602) 2.407 1.978 ( -2.707 0.000 0.942) 2.867 2.002 ( 2.169 0.000 -1.418) 2.591 2.010 ( 0.801 0.000 -2.794) 2.906 2.069 ( 3.709 0.000 2.193) 4.309 2.077 ( -0.176 0.000 -1.393) 1.404 2.103 ( -0.972 0.000 -1.033) 1.418 2.138 ( 1.055 0.000 -3.253) 3.419 2.150 ( -0.723 0.000 1.733) 1.878 2.167 ( -1.357 0.000 1.638) 2.127 2.183 ( -0.058 0.000 -1.736) 1.737 2.201 ( 2.206 0.000 -0.547) 2.273 2.252 ( 1.567 0.000 -2.001) 2.542 2.259 ( -1.115 0.000 0.412) 1.189 2.291 ( 0.349 0.000 -0.496) 0.606 2.294 ( 1.044 0.000 -2.998) 3.175 2.370 ( -0.396 0.000 4.947) 4.963 2.380 ( -2.984 0.000 2.345) 3.795 2.428 ( -1.050 0.000 -0.488) 1.158 2.481 ( -2.064 0.000 -2.214) 3.027 2.499 ( 0.000 0.000 3.403) 3.403 2.504 ( 0.670 0.000 0.773) 1.023 2.542 ( 5.688 0.000 -1.837) 5.977 2.552 ( -2.877 0.000 -0.331) 2.896 2.612 ( 1.005 0.000 5.773) 5.860 2.617 ( -0.882 0.000 2.095) 2.273 2.638 ( 4.840 0.000 -0.404) 4.857 2.679 ( -3.915 0.000 -0.195) 3.920 2.740 ( 1.427 0.000 -4.297) 4.527 2.754 ( -2.890 0.000 -2.449) 3.788 2.784 ( -2.883 0.000 3.980) 4.914 2.870 ( 0.044 0.000 -0.087) 0.098 2.937 ( 4.194 0.000 1.325) 4.398 2.980 ( -0.581 0.000 -2.427) 2.496 2.983 ( 0.077 0.000 5.672) 5.673 3.039 ( 0.948 0.000 0.311) 0.998 3.068 ( -3.892 0.000 -3.078) 4.962 3.110 ( -0.605 0.000 -3.946) 3.992 3.123 ( -2.444 0.000 0.582) 2.512 3.155 ( -0.233 0.000 -3.711) 3.718 3.178 ( 0.398 0.000 1.537) 1.588 3.218 ( -0.699 0.000 0.002) 0.699 3.248 ( 2.087 0.000 -2.212) 3.041 3.270 ( 1.657 0.000 -3.224) 3.625 3.285 ( -1.858 0.000 -4.467) 4.838 3.296 ( 1.834 0.000 -3.669) 4.101 3.343 ( 2.636 0.000 2.477) 3.617 3.380 ( 3.748 0.000 2.038) 4.267 3.405 ( -1.611 0.000 -0.045) 1.611 3.432 ( -0.412 0.000 -0.507) 0.653 3.474 ( -0.458 0.000 2.651) 2.690 3.500 ( -3.599 0.000 1.276) 3.819 3.539 ( 2.280 0.000 0.091) 2.282 3.568 ( -1.922 0.000 2.560) 3.201 3.579 ( -0.815 0.000 0.201) 0.839 3.595 ( 1.563 0.000 3.177) 3.541 3.637 ( -3.650 0.000 1.944) 4.135 3.664 ( 3.314 0.000 -1.398) 3.597 3.701 ( 3.328 0.000 -2.130) 3.951 3.704 ( 0.236 0.000 -2.291) 2.303 3.777 ( -2.314 0.000 3.444) 4.149 3.778 ( 1.504 0.000 3.583) 3.885 3.861 ( -1.372 0.000 -1.914) 2.355 3.871 ( -0.197 0.000 -1.578) 1.591 3.898 ( -0.232 0.000 5.140) 5.145 3.947 ( 1.972 0.000 0.578) 2.055 3.971 ( -3.393 0.000 -0.949) 3.523 3.998 ( 3.221 0.000 -1.403) 3.513 4.007 ( 0.125 0.000 -3.516) 3.518 4.021 ( -1.016 0.000 -2.017) 2.259 4.148 ( 0.311 0.000 0.658) 0.728 4.177 ( -0.217 0.000 -1.556) 1.571 4.235 ( -0.480 0.000 1.552) 1.625 4.255 ( 2.219 0.000 -0.105) 2.222 4.318 ( 1.922 0.000 2.522) 3.171 4.380 ( -1.066 0.000 -2.810) 3.006 4.408 ( 0.720 0.000 2.680) 2.775 4.450 ( -1.577 0.000 -0.882) 1.807 4.581 ( -2.278 0.000 1.000) 2.487 4.600 ( 0.233 0.000 0.307) 0.385 4.669 ( -1.988 0.000 2.958) 3.564 4.700 ( -0.849 0.000 1.152) 1.431 4.742 ( 1.911 0.000 -2.156) 2.881 4.768 ( 1.835 0.000 -2.837) 3.379 5.018 ( 1.066 0.000 2.453) 2.675 5.084 ( -6.157 0.000 -2.907) 6.809 5.119 ( 3.119 0.000 0.302) 3.133 5.132 ( 0.482 0.000 -0.431) 0.647 5.231 ( 0.926 0.000 2.416) 2.588 5.274 ( -0.660 0.000 -1.434) 1.579 7.072 ( 0.041 0.000 0.493) 0.495 7.084 ( -0.059 0.000 -0.555) 0.558 7.142 ( -0.141 0.000 0.072) 0.158 7.143 ( 0.003 0.000 0.022) 0.022 7.258 ( 0.082 0.000 0.180) 0.198 7.261 ( 0.348 0.000 -0.059) 0.353 7.321 ( 0.732 0.000 0.518) 0.897 7.336 ( -0.678 0.000 -0.667) 0.951 7.749 ( 0.865 0.000 0.210) 0.891 7.752 ( -0.072 0.000 -0.093) 0.118 7.842 ( -0.061 0.000 0.105) 0.122 7.844 ( 0.109 0.000 -0.150) 0.185 7.894 ( 0.699 0.000 1.050) 1.262 7.919 ( 0.343 0.000 -1.045) 1.100 7.925 ( 0.623 0.000 0.258) 0.674 7.932 ( -0.843 0.000 -0.270) 0.885 7.936 ( -0.420 0.000 0.385) 0.570 7.943 ( 0.386 0.000 -0.175) 0.424 8.049 ( -0.186 0.000 0.313) 0.364 8.057 ( 0.163 0.000 -0.344) 0.381 8.186 ( -0.186 0.000 0.020) 0.187 8.188 ( -0.729 0.000 -0.196) 0.755 8.344 ( 1.141 0.000 0.532) 1.259 8.355 ( -0.961 0.000 -0.385) 1.035 8.550 ( 0.232 0.000 0.402) 0.464 8.560 ( -0.323 0.000 -0.413) 0.524 8.591 ( -0.054 0.000 0.407) 0.411 8.601 ( 0.054 0.000 -0.385) 0.389 8.650 ( 0.196 0.000 0.723) 0.749 8.669 ( 0.063 0.000 -0.893) 0.895 8.701 ( 0.202 0.000 2.323) 2.332 8.732 ( 0.535 0.000 0.425) 0.683 8.737 ( 0.793 0.000 -0.661) 1.032 8.748 ( -1.975 0.000 -0.947) 2.190 8.836 ( -1.064 0.000 0.676) 1.260 8.855 ( 1.112 0.000 -0.922) 1.445 8.960 ( 0.386 0.000 0.804) 0.892 8.982 ( 0.071 0.000 -0.964) 0.967 9.004 ( 1.790 0.000 1.398) 2.271 9.039 ( -1.859 0.000 -1.459) 2.363 9.084 ( -1.501 0.000 1.530) 2.143 9.114 ( 1.005 0.000 -0.781) 1.273 9.245 ( -0.158 0.000 0.028) 0.161 9.259 ( 0.206 0.000 -1.182) 1.200 9.503 ( 0.473 0.000 0.362) 0.596 9.514 ( -0.439 0.000 -0.550) 0.704 9.582 ( -1.626 0.000 -0.036) 1.626 9.582 ( 0.804 0.000 -0.074) 0.807 ======================= Grid point 36 (14/28) ======================= q-point: ( 0.25 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( 12.469 0.000 8.525) 15.105 0.472 ( 9.184 0.000 12.925) 15.856 0.673 ( 9.696 0.000 -5.906) 11.353 0.756 ( 3.942 0.000 -11.903) 12.539 0.877 ( -5.292 0.000 3.295) 6.234 0.881 ( 17.834 0.000 16.652) 24.400 0.939 ( -7.675 0.000 -0.575) 7.696 1.016 ( -11.618 0.000 -3.092) 12.023 1.047 ( -7.341 0.000 -4.576) 8.650 1.252 ( -0.800 0.000 -6.598) 6.647 1.278 ( -2.112 0.000 3.574) 4.152 1.357 ( 4.396 0.000 -2.656) 5.136 1.390 ( 2.146 0.000 1.710) 2.744 1.400 ( -2.171 0.000 -2.288) 3.154 1.430 ( 0.973 0.000 4.000) 4.117 1.471 ( 6.878 0.000 -1.524) 7.045 1.485 ( 9.226 0.000 -0.462) 9.237 1.527 ( -3.604 0.000 1.493) 3.901 1.539 ( 4.416 0.000 -0.863) 4.499 1.562 ( 1.377 0.000 0.765) 1.576 1.613 ( 2.488 0.000 -0.246) 2.501 1.647 ( 1.716 0.000 -0.435) 1.770 1.687 ( 3.699 0.000 2.020) 4.215 1.722 ( 0.124 0.000 0.117) 0.170 1.732 ( -0.017 0.000 0.439) 0.440 1.790 ( 1.403 0.000 3.461) 3.734 1.833 ( 1.374 0.000 -0.081) 1.376 1.858 ( 0.401 0.000 -2.572) 2.603 1.867 ( 0.701 0.000 0.992) 1.215 1.885 ( -1.107 0.000 -0.800) 1.366 1.902 ( -2.089 0.000 -0.940) 2.291 1.907 ( -4.127 0.000 0.939) 4.232 1.989 ( -3.782 0.000 -0.234) 3.789 2.000 ( -2.832 0.000 -0.044) 2.833 2.043 ( -0.716 0.000 -2.509) 2.610 2.072 ( -1.569 0.000 -0.794) 1.759 2.086 ( -3.610 0.000 0.637) 3.665 2.116 ( 1.419 0.000 -1.332) 1.946 2.134 ( 0.261 0.000 0.962) 0.996 2.159 ( 1.744 0.000 -0.041) 1.744 2.194 ( -0.397 0.000 0.053) 0.400 2.233 ( -1.889 0.000 -1.633) 2.497 2.236 ( -2.113 0.000 0.874) 2.287 2.247 ( -5.325 0.000 0.532) 5.352 2.256 ( -2.341 0.000 -0.709) 2.446 2.276 ( -1.803 0.000 1.865) 2.594 2.318 ( 0.021 0.000 -3.155) 3.155 2.350 ( -0.835 0.000 0.412) 0.931 2.401 ( -2.308 0.000 0.674) 2.404 2.403 ( -3.161 0.000 1.012) 3.319 2.455 ( -2.373 0.000 -2.233) 3.258 2.470 ( -3.124 0.000 2.407) 3.944 2.550 ( -2.380 0.000 0.562) 2.446 2.587 ( 0.299 0.000 -0.050) 0.303 2.618 ( 2.232 0.000 0.886) 2.401 2.625 ( 2.177 0.000 0.108) 2.179 2.666 ( 0.641 0.000 0.213) 0.675 2.691 ( -0.879 0.000 0.364) 0.951 2.714 ( -1.399 0.000 -2.580) 2.934 2.756 ( 0.652 0.000 0.979) 1.176 2.823 ( 6.288 0.000 2.229) 6.671 2.835 ( -3.672 0.000 1.264) 3.883 2.952 ( -4.459 0.000 -4.285) 6.184 2.971 ( -1.116 0.000 3.650) 3.817 3.002 ( 2.025 0.000 -2.689) 3.366 3.028 ( 2.756 0.000 0.982) 2.926 3.046 ( 2.180 0.000 2.019) 2.972 3.091 ( -2.302 0.000 -3.226) 3.963 3.104 ( -0.156 0.000 1.354) 1.363 3.142 ( -4.112 0.000 3.009) 5.095 3.155 ( 0.701 0.000 -1.691) 1.830 3.188 ( -1.728 0.000 0.307) 1.755 3.251 ( -1.078 0.000 -4.598) 4.722 3.261 ( -0.776 0.000 -1.244) 1.466 3.306 ( 1.730 0.000 -4.372) 4.701 3.323 ( 1.710 0.000 -1.671) 2.391 3.362 ( -5.168 0.000 -1.142) 5.293 3.385 ( 0.817 0.000 1.091) 1.363 3.428 ( 1.396 0.000 -0.078) 1.398 3.439 ( 0.908 0.000 0.158) 0.921 3.461 ( 1.151 0.000 0.961) 1.499 3.472 ( -0.826 0.000 1.178) 1.439 3.529 ( -1.035 0.000 2.441) 2.651 3.559 ( -0.588 0.000 -0.337) 0.677 3.572 ( -1.789 0.000 1.584) 2.390 3.595 ( 1.626 0.000 -1.898) 2.500 3.615 ( -0.132 0.000 4.709) 4.711 3.686 ( -0.494 0.000 -4.209) 4.238 3.722 ( 2.630 0.000 -0.895) 2.778 3.769 ( 1.207 0.000 2.013) 2.347 3.772 ( 3.534 0.000 -0.805) 3.625 3.816 ( -0.113 0.000 3.091) 3.093 3.841 ( -0.325 0.000 -1.897) 1.924 3.862 ( 0.584 0.000 2.662) 2.725 3.895 ( -0.114 0.000 5.372) 5.373 3.937 ( -0.592 0.000 -1.887) 1.978 3.996 ( 2.154 0.000 1.780) 2.795 4.004 ( 0.271 0.000 -3.086) 3.098 4.016 ( 0.329 0.000 -1.732) 1.763 4.052 ( 2.403 0.000 -1.503) 2.834 4.167 ( 1.515 0.000 -0.012) 1.515 4.183 ( 0.971 0.000 -0.998) 1.393 4.227 ( -0.470 0.000 0.769) 0.901 4.265 ( -1.825 0.000 -1.523) 2.376 4.334 ( -0.185 0.000 2.352) 2.359 4.388 ( 1.677 0.000 -4.592) 4.889 4.408 ( -1.304 0.000 5.125) 5.288 4.434 ( 0.390 0.000 -1.047) 1.118 4.575 ( 1.675 0.000 -0.666) 1.802 4.595 ( -0.472 0.000 2.149) 2.200 4.668 ( 2.710 0.000 -0.016) 2.710 4.698 ( 0.430 0.000 1.470) 1.532 4.751 ( -1.308 0.000 -0.495) 1.399 4.787 ( 0.250 0.000 -1.444) 1.466 4.831 ( -10.887 0.000 9.603) 14.517 5.006 ( -9.736 0.000 -2.719) 10.108 5.040 ( -0.123 0.000 2.639) 2.642 5.111 ( -0.164 0.000 -3.462) 3.466 5.266 ( 0.420 0.000 2.102) 2.144 5.288 ( 0.831 0.000 -1.117) 1.392 7.078 ( 0.558 0.000 0.477) 0.734 7.087 ( 0.413 0.000 -0.496) 0.645 7.134 ( -0.890 0.000 0.057) 0.892 7.134 ( -0.659 0.000 0.079) 0.664 7.279 ( 0.695 0.000 -0.855) 1.102 7.281 ( 1.379 0.000 0.553) 1.486 7.323 ( -0.633 0.000 -0.857) 1.065 7.332 ( 0.055 0.000 0.518) 0.521 7.774 ( 1.786 0.000 0.007) 1.786 7.779 ( 1.352 0.000 -0.050) 1.353 7.857 ( 1.588 0.000 0.350) 1.626 7.860 ( 1.658 0.000 -0.060) 1.659 7.897 ( -1.256 0.000 0.532) 1.364 7.915 ( -0.815 0.000 -0.442) 0.927 7.937 ( 0.518 0.000 -0.277) 0.588 7.948 ( 0.911 0.000 0.031) 0.912 7.962 ( 0.813 0.000 -0.287) 0.862 7.969 ( -0.911 0.000 -0.936) 1.307 8.042 ( 0.187 0.000 0.440) 0.478 8.058 ( 0.807 0.000 -0.840) 1.165 8.199 ( 2.151 0.000 1.099) 2.415 8.297 ( 6.421 0.000 -5.530) 8.474 8.364 ( 3.108 0.000 -2.056) 3.726 8.370 ( 1.216 0.000 1.323) 1.797 8.542 ( -0.924 0.000 -0.371) 0.996 8.542 ( -0.418 0.000 0.034) 0.419 8.591 ( -0.735 0.000 0.177) 0.756 8.597 ( -0.994 0.000 -0.185) 1.011 8.671 ( 1.571 0.000 0.927) 1.824 8.693 ( 2.155 0.000 -1.038) 2.392 8.704 ( -0.009 0.000 1.322) 1.322 8.720 ( -0.849 0.000 -0.527) 1.000 8.752 ( 1.040 0.000 1.796) 2.075 8.768 ( 2.743 0.000 -1.445) 3.100 8.793 ( -1.347 0.000 0.388) 1.401 8.833 ( -2.296 0.000 -1.325) 2.651 8.958 ( -2.627 0.000 -0.561) 2.687 8.960 ( -1.384 0.000 0.066) 1.386 9.039 ( 0.993 0.000 -1.468) 1.772 9.046 ( -0.888 0.000 1.724) 1.940 9.093 ( 4.996 0.000 0.184) 4.999 9.127 ( 1.178 0.000 -0.010) 1.178 9.240 ( -0.597 0.000 0.024) 0.597 9.257 ( -0.213 0.000 -0.448) 0.496 9.477 ( -2.872 0.000 0.753) 2.969 9.486 ( -2.130 0.000 -0.693) 2.240 9.573 ( 0.900 0.000 0.209) 0.924 9.593 ( 0.202 0.000 0.168) 0.263 ======================= Grid point 37 (15/28) ======================= q-point: (-0.50 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 3.856 0.000 5.646) 6.837 0.676 ( 10.958 0.000 7.183) 13.102 0.698 ( -12.000 0.000 4.406) 12.784 0.754 ( -2.600 0.000 4.524) 5.218 0.799 ( -5.150 0.000 -7.114) 8.782 0.863 ( 7.460 0.000 -9.008) 11.696 0.897 ( 5.376 0.000 -5.001) 7.342 0.907 ( -7.003 0.000 -9.722) 11.982 1.204 ( -6.595 0.000 6.384) 9.179 1.257 ( 7.175 0.000 6.131) 9.438 1.280 ( 1.448 0.000 1.186) 1.872 1.290 ( 3.144 0.000 3.777) 4.915 1.310 ( -4.602 0.000 2.822) 5.398 1.363 ( -1.532 0.000 -3.834) 4.128 1.471 ( -0.520 0.000 3.441) 3.480 1.525 ( -0.658 0.000 -0.238) 0.700 1.534 ( -3.378 0.000 1.378) 3.648 1.576 ( 3.660 0.000 -1.366) 3.907 1.620 ( -4.813 0.000 0.667) 4.859 1.636 ( -1.360 0.000 0.169) 1.370 1.671 ( 2.648 0.000 -0.909) 2.800 1.678 ( -2.470 0.000 -0.631) 2.549 1.709 ( 7.176 0.000 -0.793) 7.220 1.725 ( -1.587 0.000 -1.945) 2.510 1.773 ( 4.803 0.000 2.157) 5.265 1.786 ( 2.752 0.000 -0.766) 2.857 1.794 ( -0.155 0.000 0.661) 0.679 1.806 ( -5.264 0.000 -0.068) 5.264 1.831 ( 1.687 0.000 2.114) 2.704 1.873 ( 4.750 0.000 1.558) 4.999 1.901 ( 2.494 0.000 -1.154) 2.748 1.915 ( -4.757 0.000 -3.126) 5.692 1.932 ( -1.256 0.000 -0.804) 1.492 1.943 ( -3.046 0.000 -1.465) 3.381 2.023 ( -0.292 0.000 2.649) 2.665 2.081 ( 3.016 0.000 -2.246) 3.761 2.090 ( 1.310 0.000 2.005) 2.396 2.111 ( -5.684 0.000 1.267) 5.824 2.145 ( 0.749 0.000 0.583) 0.949 2.152 ( -2.727 0.000 0.416) 2.758 2.180 ( 1.190 0.000 1.363) 1.809 2.203 ( 2.130 0.000 -1.764) 2.766 2.206 ( -0.198 0.000 0.784) 0.809 2.212 ( 0.732 0.000 -2.737) 2.833 2.231 ( 0.943 0.000 -1.741) 1.980 2.259 ( -0.435 0.000 -2.135) 2.179 2.291 ( -2.501 0.000 1.603) 2.970 2.340 ( -0.375 0.000 -0.734) 0.824 2.387 ( 1.463 0.000 -1.601) 2.169 2.397 ( 1.911 0.000 -2.933) 3.501 2.430 ( -1.758 0.000 0.500) 1.828 2.438 ( 1.143 0.000 -0.102) 1.148 2.567 ( -1.052 0.000 -0.956) 1.421 2.573 ( 2.613 0.000 -0.019) 2.613 2.623 ( -1.593 0.000 1.934) 2.505 2.632 ( -1.132 0.000 1.156) 1.618 2.678 ( -1.880 0.000 1.980) 2.730 2.682 ( 1.056 0.000 0.486) 1.162 2.701 ( 1.204 0.000 0.378) 1.262 2.730 ( -2.062 0.000 -1.947) 2.836 2.803 ( 1.323 0.000 1.191) 1.780 2.894 ( 1.121 0.000 -5.418) 5.533 2.946 ( -1.038 0.000 3.287) 3.447 2.977 ( 5.583 0.000 -1.149) 5.700 3.009 ( -2.390 0.000 -1.295) 2.718 3.034 ( -0.630 0.000 -2.072) 2.166 3.046 ( -2.983 0.000 2.530) 3.911 3.071 ( 0.249 0.000 0.267) 0.365 3.124 ( 2.236 0.000 3.342) 4.021 3.136 ( 3.515 0.000 3.294) 4.817 3.167 ( -0.531 0.000 -1.048) 1.175 3.179 ( 0.612 0.000 1.064) 1.228 3.207 ( -2.443 0.000 -1.324) 2.778 3.251 ( 0.718 0.000 -5.000) 5.051 3.304 ( -1.495 0.000 -2.448) 2.868 3.309 ( -2.078 0.000 -3.053) 3.693 3.367 ( 3.159 0.000 -0.212) 3.166 3.371 ( -1.035 0.000 -0.509) 1.153 3.439 ( -1.925 0.000 0.810) 2.088 3.444 ( -0.951 0.000 0.172) 0.966 3.454 ( 0.502 0.000 -0.198) 0.540 3.463 ( 0.204 0.000 -0.256) 0.327 3.528 ( 1.180 0.000 0.689) 1.367 3.535 ( -0.166 0.000 1.170) 1.182 3.590 ( 0.777 0.000 -0.779) 1.100 3.608 ( -0.371 0.000 4.429) 4.444 3.611 ( 0.553 0.000 -3.456) 3.500 3.694 ( 0.430 0.000 -2.390) 2.429 3.737 ( -0.984 0.000 4.840) 4.939 3.762 ( -4.084 0.000 1.340) 4.298 3.804 ( 2.491 0.000 -1.970) 3.176 3.808 ( -0.771 0.000 -1.159) 1.392 3.844 ( 0.036 0.000 1.966) 1.966 3.860 ( -0.166 0.000 4.079) 4.083 3.915 ( 1.300 0.000 2.639) 2.942 3.931 ( -0.549 0.000 0.954) 1.101 3.999 ( 0.101 0.000 -3.798) 3.799 4.009 ( -0.944 0.000 -2.532) 2.703 4.042 ( 1.179 0.000 2.139) 2.442 4.069 ( -0.288 0.000 0.672) 0.731 4.198 ( 1.541 0.000 -0.790) 1.732 4.204 ( 0.005 0.000 -1.038) 1.038 4.217 ( -0.152 0.000 -0.361) 0.392 4.227 ( -0.805 0.000 -1.727) 1.905 4.300 ( -3.560 0.000 5.132) 6.246 4.384 ( -0.334 0.000 4.482) 4.494 4.396 ( -0.164 0.000 -1.934) 1.941 4.471 ( 2.305 0.000 -3.346) 4.063 4.595 ( 0.213 0.000 -0.188) 0.284 4.625 ( 3.283 0.000 -2.682) 4.239 4.668 ( -2.128 0.000 3.947) 4.485 4.738 ( 1.351 0.000 -1.470) 1.997 4.755 ( 3.727 0.000 3.984) 5.456 4.758 ( -1.650 0.000 2.828) 3.274 4.802 ( 2.468 0.000 -1.018) 2.670 4.833 ( -5.786 0.000 -3.000) 6.517 5.045 ( -0.133 0.000 2.482) 2.486 5.113 ( 0.298 0.000 -3.599) 3.612 5.262 ( -0.507 0.000 2.309) 2.364 5.298 ( 0.404 0.000 -0.980) 1.060 7.085 ( -0.068 0.000 0.405) 0.411 7.094 ( 0.105 0.000 -0.386) 0.400 7.122 ( 0.034 0.000 0.121) 0.126 7.125 ( -0.063 0.000 -0.079) 0.101 7.286 ( -0.816 0.000 0.151) 0.829 7.290 ( 0.812 0.000 -0.238) 0.846 7.323 ( -0.989 0.000 0.164) 1.003 7.327 ( 1.017 0.000 -0.196) 1.035 7.792 ( -0.137 0.000 0.114) 0.178 7.793 ( -0.005 0.000 0.002) 0.005 7.876 ( -0.059 0.000 0.745) 0.748 7.881 ( 0.032 0.000 0.407) 0.408 7.900 ( 1.083 0.000 0.446) 1.171 7.916 ( -0.789 0.000 -0.815) 1.134 7.925 ( -1.420 0.000 -0.060) 1.421 7.927 ( 1.160 0.000 -0.254) 1.188 7.957 ( 0.071 0.000 0.058) 0.092 7.962 ( -0.234 0.000 -0.393) 0.458 8.051 ( 0.033 0.000 0.639) 0.640 8.067 ( 0.010 0.000 -0.685) 0.685 8.246 ( 1.788 0.000 2.421) 3.010 8.320 ( -0.989 0.000 -3.753) 3.882 8.365 ( -1.972 0.000 2.247) 2.990 8.426 ( 0.997 0.000 -2.757) 2.932 8.535 ( -0.584 0.000 -0.212) 0.621 8.536 ( 0.261 0.000 -0.253) 0.363 8.580 ( -0.124 0.000 0.010) 0.124 8.582 ( 0.269 0.000 -0.251) 0.368 8.686 ( -0.074 0.000 1.335) 1.337 8.701 ( -0.127 0.000 0.657) 0.669 8.712 ( 0.456 0.000 -0.447) 0.639 8.717 ( -0.087 0.000 -1.159) 1.163 8.752 ( 0.389 0.000 1.413) 1.465 8.800 ( -0.605 0.000 -2.916) 2.978 8.803 ( -0.768 0.000 0.782) 1.096 8.830 ( 1.752 0.000 -1.559) 2.345 8.918 ( -1.581 0.000 0.429) 1.638 8.925 ( 0.633 0.000 -0.127) 0.646 9.031 ( -0.540 0.000 0.841) 1.000 9.053 ( 0.932 0.000 -1.055) 1.408 9.147 ( -0.209 0.000 0.466) 0.510 9.157 ( 0.256 0.000 -0.442) 0.511 9.230 ( 0.349 0.000 0.839) 0.909 9.252 ( -0.257 0.000 -0.967) 1.001 9.444 ( -0.067 0.000 0.760) 0.763 9.463 ( 0.153 0.000 -0.830) 0.844 9.589 ( 0.671 0.000 0.001) 0.671 9.590 ( -0.496 0.000 -0.048) 0.498 ======================= Grid point 39 (16/28) ======================= q-point: (-0.25 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( -13.071 0.000 9.023) 15.883 0.471 ( -10.044 0.000 11.808) 15.502 0.631 ( -8.357 0.000 -7.635) 11.320 0.782 ( -4.596 0.000 -10.604) 11.557 0.879 ( 4.738 0.000 1.219) 4.892 0.886 ( -15.160 0.000 18.352) 23.804 0.955 ( 10.119 0.000 -0.200) 10.121 1.024 ( 10.472 0.000 -3.484) 11.037 1.030 ( 6.521 0.000 -3.083) 7.213 1.221 ( -2.152 0.000 -9.049) 9.301 1.287 ( 1.633 0.000 5.228) 5.477 1.330 ( 0.006 0.000 -1.771) 1.771 1.346 ( 0.777 0.000 2.722) 2.831 1.390 ( -6.067 0.000 -0.646) 6.101 1.433 ( -9.071 0.000 1.782) 9.245 1.453 ( -7.620 0.000 3.432) 8.357 1.494 ( -1.583 0.000 -1.134) 1.947 1.503 ( 5.125 0.000 -0.291) 5.133 1.565 ( -1.427 0.000 0.639) 1.563 1.583 ( 1.818 0.000 -1.446) 2.323 1.632 ( -3.669 0.000 -1.585) 3.997 1.642 ( -3.441 0.000 0.617) 3.496 1.736 ( 1.544 0.000 -0.718) 1.703 1.760 ( -1.666 0.000 1.523) 2.257 1.766 ( -5.499 0.000 -3.116) 6.320 1.770 ( 0.235 0.000 2.675) 2.686 1.803 ( -3.332 0.000 -1.812) 3.792 1.839 ( -0.018 0.000 2.211) 2.211 1.859 ( -1.050 0.000 -0.294) 1.090 1.920 ( 4.833 0.000 -3.046) 5.713 1.940 ( 0.176 0.000 1.552) 1.562 1.943 ( 5.927 0.000 -3.816) 7.049 1.947 ( 4.061 0.000 -0.846) 4.148 2.009 ( 1.470 0.000 2.505) 2.904 2.010 ( -1.272 0.000 1.249) 1.783 2.038 ( 2.846 0.000 -0.771) 2.949 2.091 ( 0.455 0.000 -1.764) 1.821 2.105 ( 0.268 0.000 1.443) 1.468 2.163 ( 0.361 0.000 0.333) 0.491 2.172 ( 0.891 0.000 3.467) 3.580 2.172 ( 2.538 0.000 0.419) 2.572 2.199 ( -1.373 0.000 -3.290) 3.565 2.201 ( 0.383 0.000 -0.949) 1.023 2.248 ( 2.821 0.000 0.241) 2.831 2.268 ( 1.197 0.000 -0.158) 1.207 2.279 ( 2.145 0.000 0.650) 2.242 2.307 ( 4.411 0.000 -0.356) 4.425 2.398 ( 1.929 0.000 -0.500) 1.993 2.407 ( 0.821 0.000 0.036) 0.821 2.435 ( 4.917 0.000 -1.630) 5.180 2.444 ( 3.756 0.000 -1.366) 3.997 2.474 ( 1.704 0.000 1.049) 2.001 2.559 ( -3.946 0.000 2.586) 4.718 2.571 ( 2.324 0.000 -3.488) 4.192 2.598 ( -3.705 0.000 4.163) 5.573 2.599 ( 0.645 0.000 1.420) 1.560 2.642 ( -0.640 0.000 0.803) 1.027 2.719 ( 0.196 0.000 -2.843) 2.850 2.728 ( -0.012 0.000 -0.939) 0.939 2.744 ( 4.326 0.000 1.525) 4.587 2.845 ( 2.282 0.000 0.003) 2.282 2.876 ( -4.708 0.000 -0.539) 4.739 2.939 ( -4.268 0.000 0.239) 4.274 2.945 ( 1.767 0.000 1.661) 2.425 2.989 ( 0.440 0.000 0.120) 0.456 3.037 ( 3.538 0.000 -1.796) 3.968 3.053 ( -2.462 0.000 0.344) 2.486 3.106 ( 1.814 0.000 -3.464) 3.910 3.157 ( 1.704 0.000 1.650) 2.372 3.163 ( 2.763 0.000 -2.529) 3.746 3.181 ( -2.399 0.000 1.916) 3.071 3.196 ( 1.507 0.000 0.837) 1.724 3.211 ( 0.688 0.000 -0.253) 0.733 3.225 ( 1.476 0.000 -2.226) 2.671 3.279 ( -0.954 0.000 -4.465) 4.566 3.308 ( 0.555 0.000 -1.622) 1.715 3.339 ( -2.204 0.000 -1.875) 2.893 3.377 ( -2.848 0.000 3.278) 4.342 3.425 ( 1.204 0.000 -0.285) 1.237 3.445 ( -0.455 0.000 -0.012) 0.455 3.470 ( 1.608 0.000 0.477) 1.677 3.476 ( 1.667 0.000 0.925) 1.906 3.546 ( 1.186 0.000 3.914) 4.089 3.547 ( -0.252 0.000 -0.674) 0.719 3.601 ( 0.403 0.000 -1.395) 1.452 3.609 ( 1.385 0.000 0.066) 1.387 3.629 ( 1.095 0.000 -2.157) 2.419 3.645 ( -3.561 0.000 2.418) 4.305 3.701 ( -2.914 0.000 4.640) 5.479 3.723 ( -1.562 0.000 -2.882) 3.278 3.772 ( -0.795 0.000 1.157) 1.403 3.820 ( -1.693 0.000 2.759) 3.237 3.853 ( 1.792 0.000 1.158) 2.134 3.871 ( 0.314 0.000 -0.055) 0.319 3.909 ( -1.167 0.000 2.394) 2.663 3.944 ( 2.228 0.000 1.775) 2.848 3.967 ( -3.267 0.000 -2.467) 4.093 4.003 ( 0.245 0.000 -3.388) 3.397 4.039 ( -3.256 0.000 0.404) 3.281 4.043 ( -0.921 0.000 -1.060) 1.404 4.168 ( -2.645 0.000 -0.461) 2.684 4.186 ( -0.706 0.000 -1.588) 1.738 4.234 ( 0.396 0.000 -0.127) 0.416 4.245 ( -0.300 0.000 2.209) 2.229 4.273 ( 2.374 0.000 3.503) 4.232 4.392 ( 0.902 0.000 2.660) 2.809 4.393 ( -0.213 0.000 -2.389) 2.399 4.480 ( -1.269 0.000 -1.280) 1.803 4.592 ( 0.166 0.000 -1.413) 1.422 4.641 ( -3.146 0.000 -0.769) 3.239 4.687 ( 3.138 0.000 -1.464) 3.463 4.713 ( -2.611 0.000 1.722) 3.127 4.729 ( -1.668 0.000 3.278) 3.678 4.736 ( 0.409 0.000 -1.931) 1.973 4.880 ( 11.742 0.000 9.587) 15.158 4.962 ( 8.099 0.000 -2.947) 8.619 5.051 ( 2.345 0.000 1.707) 2.900 5.114 ( -0.317 0.000 -3.839) 3.852 5.254 ( -0.487 0.000 2.032) 2.089 5.298 ( -0.683 0.000 -0.856) 1.095 7.076 ( -0.543 0.000 0.431) 0.693 7.089 ( -0.445 0.000 -0.483) 0.656 7.134 ( 0.785 0.000 0.059) 0.788 7.134 ( 0.857 0.000 0.064) 0.859 7.269 ( -0.911 0.000 0.102) 0.917 7.296 ( -1.969 0.000 -0.850) 2.145 7.308 ( 0.842 0.000 0.377) 0.922 7.341 ( 0.294 0.000 -0.224) 0.369 7.775 ( -1.701 0.000 0.054) 1.702 7.775 ( -1.706 0.000 0.135) 1.712 7.857 ( -1.512 0.000 0.208) 1.526 7.860 ( -1.814 0.000 -0.017) 1.814 7.901 ( 1.047 0.000 0.803) 1.320 7.910 ( 0.705 0.000 -0.642) 0.953 7.942 ( -0.759 0.000 -0.812) 1.111 7.948 ( -0.493 0.000 0.070) 0.498 7.957 ( 0.127 0.000 -0.027) 0.130 7.958 ( -0.673 0.000 -0.064) 0.676 8.045 ( -0.039 0.000 0.393) 0.395 8.057 ( -0.855 0.000 -0.866) 1.217 8.226 ( -3.259 0.000 1.807) 3.726 8.271 ( -5.268 0.000 -6.168) 8.111 8.337 ( -0.402 0.000 0.542) 0.675 8.395 ( -3.272 0.000 -1.181) 3.479 8.535 ( 0.741 0.000 0.138) 0.754 8.547 ( 0.958 0.000 -0.257) 0.992 8.592 ( 0.467 0.000 0.273) 0.541 8.596 ( 1.103 0.000 -0.178) 1.118 8.671 ( -1.746 0.000 0.865) 1.949 8.697 ( -2.341 0.000 -1.421) 2.739 8.700 ( -0.065 0.000 1.437) 1.439 8.724 ( 0.765 0.000 -0.609) 0.978 8.739 ( -1.638 0.000 0.818) 1.831 8.795 ( -3.164 0.000 -0.671) 3.235 8.806 ( 2.616 0.000 1.024) 2.809 8.813 ( 2.097 0.000 -2.179) 3.024 8.942 ( 2.037 0.000 0.703) 2.155 8.965 ( 2.276 0.000 -0.162) 2.282 9.016 ( -1.575 0.000 0.469) 1.644 9.081 ( 1.853 0.000 -1.021) 2.116 9.103 ( -3.803 0.000 -0.580) 3.847 9.117 ( -2.737 0.000 0.840) 2.863 9.244 ( 0.460 0.000 0.360) 0.584 9.252 ( 0.273 0.000 -1.171) 1.202 9.473 ( 2.509 0.000 0.458) 2.550 9.492 ( 2.397 0.000 -0.551) 2.460 9.580 ( -0.481 0.000 -0.403) 0.628 9.594 ( -0.054 0.000 0.190) 0.198 ======================= Grid point 40 (17/28) ======================= 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( -1.306 8.921 10.093) 13.534 0.500 ( -0.023 9.679 12.415) 15.742 0.646 ( 2.385 5.408 -7.369) 9.447 0.780 ( -0.830 5.362 -10.019) 11.394 0.819 ( -0.936 10.439 17.036) 20.002 0.937 ( 0.100 2.273 3.587) 4.248 1.038 ( -1.264 2.103 -5.452) 5.979 1.134 ( -0.763 -1.174 -7.256) 7.389 1.217 ( 5.087 0.769 0.532) 5.172 1.246 ( -1.485 0.538 1.612) 2.257 1.275 ( -6.049 -0.590 -2.588) 6.605 1.285 ( 8.193 2.595 -1.527) 8.729 1.301 ( -3.179 -0.797 0.749) 3.362 1.340 ( -0.942 0.880 3.332) 3.572 1.357 ( 2.003 0.041 -0.636) 2.102 1.421 ( 1.581 1.312 -3.156) 3.766 1.442 ( 1.423 0.609 5.626) 5.835 1.520 ( -1.711 -1.882 -2.180) 3.350 1.538 ( 1.325 -2.661 0.513) 3.016 1.562 ( -3.040 -2.987 -0.682) 4.316 1.625 ( -0.448 -0.328 1.364) 1.473 1.658 ( 1.915 1.567 0.699) 2.572 1.672 ( -1.087 1.486 -1.691) 2.500 1.725 ( -1.413 0.858 -3.261) 3.656 1.743 ( -2.191 -0.289 0.515) 2.269 1.771 ( 1.950 0.029 -1.473) 2.444 1.791 ( -0.145 0.461 0.593) 0.765 1.825 ( -0.256 0.007 2.873) 2.884 1.892 ( -0.325 2.587 1.964) 3.264 1.899 ( 2.470 -0.491 -2.102) 3.280 1.939 ( -0.898 -0.540 1.540) 1.863 1.978 ( 0.917 0.312 -1.923) 2.154 1.987 ( -2.544 -0.699 -2.882) 3.908 2.003 ( 0.304 -0.955 -2.751) 2.928 2.033 ( 0.975 -2.993 1.460) 3.470 2.059 ( -0.041 -2.660 -2.151) 3.421 2.094 ( 1.049 1.581 2.081) 2.817 2.117 ( -1.343 -2.592 0.790) 3.024 2.146 ( -4.451 0.054 0.661) 4.500 2.181 ( 3.364 -1.358 0.956) 3.752 2.190 ( 1.921 -0.887 -0.698) 2.228 2.222 ( -0.793 3.375 -2.361) 4.195 2.234 ( 2.083 -0.046 1.521) 2.580 2.278 ( -1.063 -1.872 -0.845) 2.313 2.292 ( -0.224 1.763 -0.024) 1.777 2.318 ( -0.310 0.961 -2.466) 2.665 2.327 ( -0.557 -0.552 -0.377) 0.870 2.380 ( -1.048 -3.449 -2.341) 4.298 2.412 ( 1.812 -2.958 4.036) 5.322 2.445 ( 0.864 -1.303 -0.269) 1.586 2.474 ( -2.614 -0.215 3.062) 4.032 2.490 ( -0.066 -0.495 -0.445) 0.669 2.537 ( -1.482 -2.477 -2.066) 3.550 2.545 ( 1.114 -0.919 -1.639) 2.184 2.579 ( 1.644 -1.099 1.095) 2.261 2.602 ( 4.081 -1.013 0.354) 4.219 2.634 ( -2.983 -2.493 1.911) 4.332 2.704 ( 1.334 1.464 2.740) 3.381 2.728 ( 0.663 0.641 -2.443) 2.612 2.801 ( -1.150 2.326 1.692) 3.097 2.811 ( -2.798 1.874 -0.596) 3.420 2.863 ( -1.829 0.650 -1.572) 2.498 2.942 ( 1.775 1.124 2.107) 2.976 3.006 ( 0.105 1.041 1.566) 1.883 3.013 ( 0.125 1.840 -1.530) 2.397 3.053 ( 0.288 1.433 0.497) 1.543 3.071 ( -2.648 0.729 -1.926) 3.354 3.087 ( 0.042 -1.408 -3.676) 3.937 3.128 ( -1.460 0.653 0.182) 1.610 3.161 ( 0.358 -0.835 1.969) 2.168 3.164 ( 0.240 1.197 -2.510) 2.791 3.202 ( 0.398 -1.506 0.232) 1.575 3.247 ( 0.213 -1.853 -2.091) 2.802 3.262 ( 1.511 -0.890 -1.033) 2.035 3.282 ( -0.096 0.682 -0.933) 1.159 3.304 ( -1.247 -0.888 -1.761) 2.333 3.339 ( 2.891 0.857 -0.788) 3.116 3.357 ( 0.424 -2.038 -0.257) 2.098 3.370 ( 1.595 -1.044 1.465) 2.404 3.422 ( -0.621 -1.449 -1.719) 2.332 3.473 ( -1.105 0.455 3.044) 3.270 3.489 ( -1.482 -1.879 2.186) 3.242 3.516 ( 0.632 -2.169 0.613) 2.341 3.539 ( -1.264 -0.941 1.252) 2.013 3.592 ( -1.415 0.130 -0.110) 1.425 3.601 ( 2.188 0.575 2.439) 3.326 3.631 ( -3.241 -0.272 2.014) 3.825 3.644 ( 3.212 -1.795 -2.690) 4.558 3.677 ( 2.701 -2.121 -1.452) 3.729 3.694 ( -1.138 -0.951 -2.488) 2.896 3.732 ( -0.447 -2.311 4.299) 4.901 3.775 ( 1.816 -1.138 2.979) 3.670 3.850 ( -0.200 -1.420 -1.226) 1.886 3.858 ( -0.843 -2.063 -1.366) 2.614 3.910 ( 0.194 1.043 3.813) 3.958 3.948 ( 0.271 -0.473 0.157) 0.567 3.952 ( -2.367 -1.178 -1.697) 3.142 3.968 ( 2.517 -2.255 -0.002) 3.379 3.992 ( 0.030 -1.293 -2.471) 2.789 4.008 ( -0.436 -1.637 -2.271) 2.833 4.179 ( 0.027 2.354 0.103) 2.357 4.182 ( 0.092 0.848 -0.289) 0.901 4.253 ( 0.724 0.015 0.827) 1.100 4.257 ( -0.311 1.690 0.747) 1.874 4.311 ( 1.595 -0.577 2.447) 2.978 4.376 ( -0.438 -0.243 -2.650) 2.697 4.412 ( 0.786 0.371 2.183) 2.350 4.449 ( -1.656 0.005 -0.588) 1.757 4.587 ( -2.094 0.586 1.132) 2.452 4.607 ( 0.072 0.584 0.408) 0.716 4.670 ( -1.845 0.107 2.560) 3.157 4.694 ( -0.777 -0.567 1.351) 1.659 4.731 ( 1.561 -1.238 -0.767) 2.135 4.763 ( 1.808 -0.409 -2.680) 3.258 4.853 ( -1.613 -9.228 10.366) 13.972 4.991 ( 1.871 -6.086 -1.595) 6.564 5.052 ( -0.669 -1.893 0.017) 2.008 5.096 ( 0.290 -0.078 -2.981) 2.996 5.223 ( 0.361 -0.711 2.234) 2.372 5.263 ( -0.446 -0.984 -1.372) 1.746 7.081 ( -0.045 0.664 0.328) 0.742 7.092 ( 0.006 0.670 -0.500) 0.836 7.144 ( -0.042 0.326 0.234) 0.404 7.148 ( 0.024 0.506 -0.114) 0.519 7.249 ( -0.161 -0.893 0.374) 0.981 7.256 ( 0.359 -0.531 -0.274) 0.697 7.308 ( 0.355 -1.180 0.142) 1.240 7.313 ( -0.422 -1.966 -0.254) 2.027 7.778 ( 0.567 1.983 0.235) 2.076 7.784 ( -0.478 2.030 -0.313) 2.109 7.839 ( -0.261 -0.214 0.275) 0.435 7.846 ( -0.074 -0.098 -0.294) 0.319 7.882 ( 0.441 0.999 1.205) 1.627 7.908 ( -0.355 1.012 -0.891) 1.394 7.955 ( -0.078 1.776 0.840) 1.966 7.974 ( 0.569 2.207 -0.772) 2.406 7.987 ( -0.287 3.241 0.112) 3.256 7.993 ( -0.021 2.724 -0.272) 2.738 8.098 ( 0.663 3.171 1.107) 3.423 8.140 ( -0.078 3.681 -2.636) 4.528 8.195 ( -0.001 1.125 0.269) 1.156 8.202 ( -0.188 1.457 -0.383) 1.518 8.364 ( -0.216 1.444 0.162) 1.469 8.376 ( 0.221 2.336 -0.963) 2.536 8.510 ( 0.408 -2.870 -0.218) 2.907 8.512 ( -0.560 -1.604 -0.620) 1.809 8.580 ( 0.058 -1.160 0.675) 1.344 8.593 ( -0.083 -0.810 -0.472) 0.941 8.640 ( -0.081 -2.821 0.344) 2.843 8.655 ( 0.334 -2.565 -0.851) 2.723 8.700 ( 0.308 -0.023 1.812) 1.838 8.734 ( -0.473 -1.007 -1.007) 1.501 8.757 ( -0.071 2.416 0.397) 2.449 8.771 ( -0.242 2.793 -0.713) 2.893 8.925 ( 0.211 -2.665 0.959) 2.840 8.935 ( -0.200 5.675 -0.300) 5.686 8.942 ( 0.265 7.304 -0.888) 7.363 8.949 ( -0.068 -2.333 -0.898) 2.501 9.040 ( 1.363 3.318 1.237) 3.795 9.072 ( -1.238 3.123 -1.342) 3.617 9.132 ( -1.119 4.292 1.228) 4.602 9.156 ( 0.638 4.175 -0.685) 4.279 9.288 ( 0.105 3.125 -0.043) 3.127 9.292 ( 0.129 4.082 -0.406) 4.104 9.467 ( 0.495 -3.364 0.572) 3.448 9.486 ( -0.288 -3.035 -1.212) 3.281 9.534 ( -1.757 -4.202 0.133) 4.557 9.538 ( 1.298 -4.188 -0.208) 4.390 ======================= Grid point 41 (18/28) ======================= q-point: ( 0.25 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( 7.646 6.046 7.449) 12.268 0.562 ( 7.317 7.736 7.934) 13.278 0.743 ( 6.830 3.960 -4.307) 8.993 0.802 ( 2.151 5.456 -9.735) 11.365 0.880 ( -3.783 1.428 2.438) 4.722 0.950 ( 1.112 4.531 4.509) 6.488 0.970 ( 1.503 2.914 3.081) 4.499 1.017 ( -10.346 3.286 0.999) 10.901 1.095 ( -6.224 4.294 -4.109) 8.606 1.166 ( 0.731 -4.184 -1.142) 4.398 1.313 ( 1.200 -0.875 -1.133) 1.868 1.350 ( 1.514 0.371 0.572) 1.661 1.396 ( -0.054 -0.161 1.953) 1.960 1.418 ( 4.157 -0.480 0.183) 4.189 1.435 ( 0.904 0.396 1.552) 1.839 1.458 ( 4.594 1.968 -0.167) 5.001 1.495 ( 6.968 1.306 0.887) 7.145 1.529 ( 6.023 -0.849 -0.506) 6.104 1.556 ( 2.224 0.466 -1.687) 2.830 1.577 ( 2.093 -2.796 0.127) 3.495 1.634 ( -0.022 3.412 -1.238) 3.630 1.638 ( 1.666 0.359 1.319) 2.155 1.694 ( 3.159 -1.507 0.989) 3.637 1.705 ( -0.778 -0.764 -0.303) 1.131 1.754 ( 3.039 0.554 1.495) 3.432 1.788 ( -0.015 0.347 0.671) 0.756 1.821 ( 0.752 0.131 -0.741) 1.064 1.846 ( 1.425 1.656 -0.245) 2.198 1.880 ( -0.943 0.757 0.293) 1.244 1.896 ( -2.787 -2.227 -0.968) 3.697 1.905 ( -2.029 0.372 0.722) 2.185 1.940 ( -3.601 2.858 -1.520) 4.842 1.974 ( -1.934 -2.848 -0.141) 3.446 1.998 ( -1.901 0.082 -0.490) 1.965 2.012 ( -1.744 0.950 0.071) 1.987 2.029 ( -0.834 0.230 -2.060) 2.234 2.075 ( -0.672 -2.101 0.686) 2.310 2.102 ( 0.687 -3.501 -1.488) 3.866 2.122 ( -1.415 -4.009 -0.970) 4.361 2.157 ( -4.000 1.564 -2.695) 5.070 2.186 ( -5.189 -2.408 1.649) 5.954 2.223 ( -1.439 0.992 0.433) 1.801 2.235 ( -3.187 0.234 -0.079) 3.197 2.252 ( 0.440 0.583 1.908) 2.043 2.253 ( -0.712 -0.491 2.068) 2.242 2.294 ( -2.499 1.461 -1.301) 3.174 2.328 ( 0.852 1.091 -1.216) 1.843 2.359 ( 0.344 0.152 0.319) 0.493 2.409 ( -2.123 0.273 0.004) 2.140 2.428 ( -0.552 -0.151 1.245) 1.370 2.441 ( -2.010 -0.114 3.270) 3.840 2.464 ( -0.506 -0.131 -2.408) 2.464 2.520 ( -2.473 -1.001 0.784) 2.781 2.566 ( 1.494 -3.704 0.155) 3.997 2.589 ( -0.090 -3.499 -3.390) 4.873 2.601 ( -0.109 0.213 -1.450) 1.470 2.647 ( 0.521 -3.593 -0.072) 3.631 2.702 ( -2.294 2.435 -0.724) 3.423 2.736 ( 0.206 -1.453 1.566) 2.146 2.755 ( -2.405 2.209 0.796) 3.361 2.811 ( -1.347 -0.394 0.719) 1.577 2.853 ( 4.515 1.169 1.454) 4.885 2.942 ( -2.861 0.138 -2.134) 3.571 2.978 ( -0.627 0.561 1.909) 2.086 2.998 ( -0.996 0.556 -2.094) 2.385 3.047 ( 0.373 0.844 2.090) 2.285 3.068 ( 0.994 1.563 0.778) 2.009 3.080 ( -0.052 -0.977 -2.522) 2.705 3.125 ( 0.061 1.764 -0.738) 1.913 3.149 ( -4.239 0.321 2.042) 4.717 3.159 ( -0.413 -0.692 -0.363) 0.883 3.193 ( 1.669 2.377 -1.281) 3.174 3.239 ( -1.326 -1.870 -1.273) 2.622 3.256 ( -1.911 -2.083 -3.692) 4.650 3.291 ( 1.471 0.726 0.808) 1.828 3.301 ( 0.351 -2.149 -2.322) 3.183 3.357 ( -0.045 -0.265 -2.650) 2.664 3.386 ( 1.964 -1.818 1.706) 3.174 3.399 ( -0.585 -0.131 1.937) 2.028 3.427 ( 0.560 -1.795 -1.754) 2.571 3.447 ( 0.441 0.326 1.227) 1.344 3.489 ( -0.819 -3.172 1.926) 3.800 3.502 ( -0.530 1.808 0.737) 2.023 3.540 ( -1.320 -3.086 1.036) 3.513 3.567 ( 0.144 -0.303 -0.167) 0.375 3.591 ( 0.044 0.352 -0.580) 0.680 3.632 ( 0.709 1.430 2.761) 3.189 3.676 ( 0.369 -0.651 -2.585) 2.691 3.704 ( 2.713 -1.891 -0.625) 3.366 3.730 ( 0.651 -2.962 1.613) 3.435 3.738 ( 2.994 -2.779 0.098) 4.086 3.815 ( -0.142 -0.358 1.922) 1.960 3.824 ( -1.698 -1.218 -1.454) 2.546 3.867 ( 1.719 -0.464 1.298) 2.203 3.902 ( -0.412 -1.146 0.336) 1.264 3.915 ( -0.375 0.023 1.836) 1.874 3.987 ( 0.716 -2.297 -0.661) 2.495 3.991 ( 0.853 -1.033 -0.703) 1.513 4.001 ( 1.736 -0.765 -1.091) 2.188 4.030 ( 2.076 -2.036 -1.019) 3.081 4.189 ( 1.049 1.682 -0.329) 2.010 4.192 ( 0.954 1.102 -0.256) 1.480 4.246 ( -1.235 0.392 0.554) 1.409 4.259 ( -0.209 0.935 -0.580) 1.120 4.326 ( 0.092 -0.599 2.302) 2.380 4.385 ( 1.117 -0.102 -1.965) 2.262 4.413 ( -1.158 0.473 2.568) 2.857 4.431 ( 0.235 -0.273 -0.866) 0.938 4.581 ( 1.475 0.572 -0.444) 1.644 4.602 ( -0.281 0.557 1.931) 2.030 4.664 ( 1.771 -0.378 0.257) 1.829 4.690 ( -0.226 -0.916 2.836) 2.989 4.730 ( -1.528 -1.777 1.383) 2.721 4.781 ( 0.024 -0.522 -0.615) 0.807 4.789 ( -2.521 -1.388 3.589) 4.600 4.944 ( -7.019 -5.429 -3.537) 9.552 5.039 ( 0.429 0.472 2.135) 2.228 5.103 ( 0.194 -0.509 -3.157) 3.204 5.240 ( 0.772 -1.585 2.344) 2.933 5.269 ( 0.627 -1.553 -1.261) 2.096 7.087 ( 0.621 0.763 0.368) 1.051 7.097 ( 0.547 0.797 -0.430) 1.058 7.135 ( -0.881 0.263 0.110) 0.926 7.138 ( -0.967 0.397 -0.032) 1.046 7.261 ( 0.888 -1.459 -0.246) 1.726 7.273 ( 1.187 -0.708 0.302) 1.414 7.298 ( -0.664 -1.951 -0.382) 2.096 7.315 ( -0.067 -1.486 0.156) 1.495 7.801 ( 1.595 1.773 -0.339) 2.409 7.809 ( 1.829 1.543 0.071) 2.394 7.847 ( 1.350 -0.389 0.635) 1.541 7.857 ( 1.503 -0.201 -0.188) 1.528 7.904 ( 1.221 0.536 1.077) 1.714 7.917 ( 0.641 1.221 -0.568) 1.491 7.952 ( -0.464 1.954 -0.139) 2.013 7.972 ( -0.713 3.104 -0.215) 3.192 7.983 ( -0.467 1.726 0.064) 1.790 7.996 ( -0.003 2.292 -0.162) 2.298 8.073 ( -1.677 2.200 1.175) 3.005 8.091 ( -2.083 1.946 -1.237) 3.108 8.237 ( 3.139 2.868 0.933) 4.353 8.291 ( 6.264 -0.520 -2.664) 6.827 8.366 ( 0.780 1.121 -0.503) 1.455 8.387 ( 0.480 1.292 -0.179) 1.389 8.484 ( -1.576 -2.685 0.167) 3.118 8.502 ( -0.847 -2.381 -0.341) 2.550 8.576 ( -2.162 -2.351 -0.364) 3.215 8.583 ( -1.878 -1.587 -0.096) 2.461 8.652 ( 2.360 -1.861 0.607) 3.066 8.669 ( 2.302 -1.305 -0.232) 2.657 8.735 ( 2.616 -0.006 1.129) 2.849 8.746 ( 1.226 0.731 -0.309) 1.460 8.752 ( -0.566 1.139 0.218) 1.290 8.763 ( 0.284 1.172 -1.000) 1.566 8.898 ( -3.153 5.604 -0.098) 6.430 8.914 ( -2.703 1.975 -0.185) 3.353 8.923 ( -0.820 1.438 0.404) 1.704 8.941 ( -0.471 0.272 -1.223) 1.338 9.079 ( 1.690 3.220 -0.334) 3.652 9.092 ( 0.569 3.772 0.784) 3.894 9.123 ( 2.513 3.373 -0.199) 4.211 9.156 ( -0.085 3.226 0.198) 3.233 9.284 ( -0.769 3.779 -0.357) 3.873 9.288 ( -0.621 2.777 -0.093) 2.847 9.444 ( -1.750 -2.620 0.476) 3.187 9.471 ( -2.076 -2.017 -0.723) 2.983 9.527 ( 1.128 -4.193 0.055) 4.342 9.552 ( 0.126 -4.151 -0.071) 4.154 ======================= Grid point 42 (19/28) ======================= q-point: (-0.50 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 1.697 2.165 4.259) 5.070 0.706 ( 7.640 2.194 2.014) 8.200 0.744 ( -12.419 4.374 3.406) 13.600 0.795 ( 1.783 3.782 1.578) 4.469 0.818 ( -2.954 4.211 -1.093) 5.258 0.874 ( 3.986 1.525 -6.016) 7.376 0.920 ( 6.468 2.999 -4.354) 8.354 0.952 ( -6.293 5.746 -5.804) 10.311 1.210 ( 4.258 -1.261 2.618) 5.155 1.220 ( -5.829 -0.492 3.078) 6.610 1.264 ( 3.462 -0.037 1.998) 3.997 1.314 ( -2.976 0.648 0.001) 3.046 1.367 ( 0.580 3.294 3.495) 4.838 1.425 ( 0.450 2.249 -1.762) 2.892 1.451 ( -2.779 -2.409 2.769) 4.604 1.499 ( 3.203 -0.882 -0.790) 3.415 1.589 ( -1.784 -0.866 0.829) 2.150 1.599 ( 1.131 1.029 2.006) 2.523 1.610 ( -2.820 -2.867 0.552) 4.059 1.633 ( 2.532 1.774 -0.118) 3.093 1.658 ( -0.137 -3.470 -0.827) 3.570 1.684 ( -3.061 2.773 -0.955) 4.239 1.738 ( -2.411 0.677 1.838) 3.107 1.749 ( 3.512 3.164 0.020) 4.727 1.763 ( 3.499 1.062 -0.363) 3.674 1.770 ( 1.800 -0.120 -0.166) 1.812 1.800 ( 0.771 2.876 2.092) 3.639 1.815 ( -2.557 0.766 -0.800) 2.787 1.827 ( -1.845 -1.746 -1.758) 3.090 1.871 ( 1.931 -1.190 -1.344) 2.636 1.889 ( 2.976 3.241 2.232) 4.934 1.931 ( -0.640 -0.463 0.898) 1.196 1.955 ( -3.563 -0.714 -1.950) 4.124 1.972 ( -0.302 1.454 0.438) 1.548 1.985 ( 0.080 -0.872 -0.775) 1.169 2.037 ( 1.322 -5.244 -3.241) 6.305 2.062 ( -2.387 1.164 0.940) 2.817 2.083 ( 0.505 -2.358 0.290) 2.429 2.094 ( -0.162 -0.034 0.933) 0.947 2.111 ( -1.010 -2.309 -0.948) 2.693 2.161 ( 1.766 -3.216 -0.239) 3.676 2.182 ( 0.356 -0.545 -1.704) 1.824 2.216 ( -0.777 1.771 2.134) 2.880 2.233 ( 3.988 2.358 0.233) 4.639 2.263 ( -0.894 0.402 -0.354) 1.042 2.269 ( -1.444 2.624 -1.650) 3.419 2.346 ( -1.406 1.675 1.736) 2.792 2.375 ( 1.800 1.565 -1.287) 2.710 2.385 ( 1.495 -2.177 0.422) 2.674 2.420 ( -1.379 -0.695 -0.856) 1.766 2.425 ( 1.619 0.714 1.665) 2.430 2.447 ( -1.816 1.708 0.951) 2.668 2.529 ( 3.355 -2.772 -1.878) 4.740 2.541 ( -2.449 -1.133 -3.581) 4.484 2.577 ( -1.219 -3.841 1.260) 4.222 2.602 ( -2.666 -4.438 -0.374) 5.191 2.656 ( -2.410 -1.840 0.261) 3.043 2.660 ( 1.509 -2.556 -1.033) 3.143 2.713 ( -0.807 1.925 2.280) 3.091 2.743 ( 1.670 1.538 -0.787) 2.403 2.824 ( 2.276 1.346 0.380) 2.672 2.881 ( 0.465 -1.173 -5.083) 5.237 2.952 ( -0.610 0.033 1.807) 1.907 2.992 ( 3.204 1.856 -1.056) 3.850 3.007 ( 0.921 -1.276 1.076) 1.906 3.034 ( -1.555 -0.179 1.854) 2.426 3.058 ( -0.782 0.090 -0.844) 1.155 3.068 ( -0.709 2.182 -0.613) 2.375 3.122 ( 2.502 -0.175 1.297) 2.823 3.144 ( -0.024 -0.019 0.841) 0.842 3.164 ( 0.144 0.062 -0.013) 0.157 3.181 ( -2.061 0.558 -0.589) 2.215 3.215 ( 0.298 0.429 -1.242) 1.347 3.240 ( 0.256 -1.046 -1.832) 2.125 3.300 ( -2.290 -0.520 -2.426) 3.376 3.313 ( 0.570 -0.814 -2.874) 3.041 3.352 ( 0.701 0.577 1.747) 1.969 3.386 ( -0.299 0.856 0.376) 0.981 3.414 ( 0.076 -2.785 0.716) 2.877 3.435 ( -0.329 -1.431 -0.928) 1.737 3.449 ( 0.330 0.716 0.377) 0.874 3.460 ( -0.753 -0.433 0.547) 1.026 3.505 ( 0.892 -2.409 1.400) 2.926 3.518 ( -0.094 -1.855 0.054) 1.858 3.581 ( -0.075 -0.263 0.409) 0.492 3.603 ( 1.003 0.250 -1.235) 1.610 3.639 ( 0.153 1.763 1.411) 2.264 3.691 ( 0.017 -0.078 -1.329) 1.331 3.709 ( -1.807 -2.529 2.808) 4.189 3.743 ( -0.634 -1.880 1.496) 2.485 3.768 ( -0.060 -2.884 0.263) 2.896 3.792 ( -1.040 -1.780 -2.906) 3.563 3.804 ( 0.921 -1.008 2.172) 2.566 3.869 ( -1.538 -2.203 -2.966) 4.002 3.911 ( 0.250 -1.391 4.215) 4.446 3.917 ( 0.474 0.812 3.868) 3.980 3.988 ( -0.014 -2.289 -2.673) 3.520 4.001 ( 0.006 -0.609 -2.560) 2.631 4.030 ( 0.353 -0.816 1.949) 2.142 4.054 ( 0.454 -1.529 0.488) 1.668 4.204 ( -0.942 0.198 -0.378) 1.034 4.208 ( 1.065 0.890 -1.024) 1.725 4.228 ( 0.578 0.648 0.196) 0.891 4.250 ( -0.690 1.957 -1.644) 2.647 4.308 ( -2.291 0.910 4.605) 5.224 4.381 ( -0.310 -0.076 3.989) 4.002 4.395 ( -0.468 0.004 -1.693) 1.756 4.464 ( 2.230 -0.687 -2.928) 3.744 4.601 ( 0.210 0.573 -0.316) 0.687 4.629 ( 3.160 0.366 -2.619) 4.121 4.659 ( -1.229 -0.684 3.201) 3.496 4.727 ( 2.513 -1.293 -1.872) 3.390 4.741 ( 2.025 -0.922 3.284) 3.967 4.758 ( -1.349 -0.028 2.413) 2.764 4.781 ( -0.621 -1.551 -0.334) 1.704 4.820 ( -3.575 -1.125 -2.728) 4.636 5.044 ( 0.006 0.086 2.124) 2.126 5.105 ( 0.127 -0.607 -3.325) 3.383 5.242 ( -0.424 -1.555 2.273) 2.786 5.278 ( 0.383 -1.687 -1.031) 2.014 7.097 ( 0.038 1.090 0.342) 1.143 7.105 ( -0.036 0.989 -0.356) 1.052 7.122 ( 0.071 0.015 0.147) 0.164 7.125 ( -0.063 0.073 -0.121) 0.155 7.273 ( -0.519 -1.319 0.122) 1.423 7.277 ( 0.603 -1.242 -0.268) 1.407 7.301 ( -0.363 -1.702 0.442) 1.796 7.310 ( 0.266 -1.523 -0.336) 1.582 7.819 ( 0.153 1.258 -0.082) 1.270 7.820 ( -0.396 1.160 -0.122) 1.232 7.867 ( -0.101 -0.828 1.041) 1.334 7.889 ( 0.975 -1.391 -0.720) 1.845 7.916 ( -1.763 2.673 0.556) 3.250 7.921 ( 0.808 2.857 0.650) 3.039 7.938 ( 1.511 2.464 0.066) 2.891 7.955 ( -0.993 2.560 -0.893) 2.887 7.979 ( 0.137 1.888 0.446) 1.945 7.990 ( -0.374 2.138 -0.518) 2.232 8.063 ( -0.161 1.072 0.808) 1.352 8.079 ( 0.240 0.942 -0.546) 1.114 8.283 ( 0.930 3.076 1.550) 3.567 8.335 ( -0.585 1.492 -2.707) 3.146 8.363 ( -2.267 -0.562 1.828) 2.966 8.408 ( 1.375 -2.373 -1.841) 3.303 8.474 ( 0.489 -2.304 0.655) 2.444 8.495 ( 0.046 -1.988 -1.186) 2.315 8.541 ( -0.582 -2.522 0.551) 2.646 8.554 ( 0.193 -2.754 -0.601) 2.825 8.678 ( -0.094 -0.774 1.279) 1.498 8.707 ( 0.171 -0.830 -1.118) 1.403 8.734 ( -0.021 2.089 0.593) 2.172 8.745 ( -0.069 1.988 -0.294) 2.011 8.787 ( -0.693 -1.244 -0.321) 1.460 8.789 ( 1.096 -2.779 -0.383) 3.012 8.856 ( 0.471 5.292 0.367) 5.326 8.868 ( -0.398 1.667 -0.462) 1.775 8.913 ( -0.174 2.830 0.674) 2.915 8.936 ( -0.153 2.609 -1.383) 2.957 9.079 ( -0.674 4.231 0.996) 4.399 9.102 ( 0.993 4.341 -0.924) 4.548 9.157 ( -0.600 1.356 0.676) 1.629 9.175 ( 0.753 1.917 -0.828) 2.220 9.265 ( -0.188 2.847 0.595) 2.915 9.280 ( -0.084 2.589 -0.671) 2.676 9.425 ( -0.195 -1.625 1.013) 1.925 9.450 ( 0.239 -1.220 -1.086) 1.651 9.541 ( -0.130 -4.399 0.314) 4.412 9.550 ( 0.227 -3.980 -0.491) 4.017 ======================= Grid point 44 (20/28) ======================= q-point: (-0.25 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( -7.788 4.754 8.297) 12.333 0.560 ( -7.838 9.137 8.300) 14.622 0.684 ( -5.100 3.717 -6.449) 9.023 0.837 ( -4.547 5.059 -9.532) 11.710 0.888 ( 5.443 1.691 2.049) 6.057 0.951 ( 1.150 3.382 7.225) 8.060 0.989 ( -1.460 2.277 0.831) 2.830 1.018 ( 5.577 3.383 0.328) 6.531 1.062 ( 9.416 3.478 -1.748) 10.189 1.188 ( -3.613 -1.244 -3.985) 5.521 1.287 ( 1.485 -0.948 2.406) 2.982 1.336 ( -0.119 1.118 -0.554) 1.254 1.377 ( -1.425 0.301 2.414) 2.820 1.405 ( -0.468 -1.934 0.883) 2.176 1.446 ( -8.846 2.252 2.651) 9.505 1.455 ( -9.007 2.095 -0.798) 9.282 1.475 ( -3.640 1.205 -0.441) 3.860 1.533 ( -3.368 -1.263 0.415) 3.620 1.562 ( 0.908 2.218 -0.780) 2.520 1.586 ( 0.139 -2.693 -0.015) 2.696 1.640 ( -3.572 1.434 -1.583) 4.161 1.663 ( -2.813 -3.089 2.038) 4.648 1.697 ( -0.300 0.470 -1.021) 1.163 1.739 ( -2.322 -0.558 -2.101) 3.181 1.759 ( -0.746 -1.128 -0.260) 1.377 1.781 ( 1.308 2.470 1.886) 3.371 1.812 ( -1.680 -3.479 0.125) 3.866 1.817 ( -0.531 1.100 -0.264) 1.250 1.878 ( 0.040 -1.665 0.002) 1.665 1.899 ( -0.364 3.879 1.350) 4.124 1.931 ( 2.198 -1.158 -1.977) 3.175 1.953 ( 0.981 -1.510 0.545) 1.881 1.965 ( 5.893 -0.948 -2.674) 6.541 1.991 ( 1.697 -0.102 0.413) 1.750 2.012 ( 3.453 2.919 -1.047) 4.642 2.045 ( -0.215 -2.506 -2.584) 3.606 2.060 ( 0.107 0.404 2.794) 2.825 2.094 ( 3.027 0.307 -1.196) 3.269 2.119 ( 3.241 -1.305 -1.238) 3.707 2.147 ( 3.865 -2.181 -0.882) 4.525 2.190 ( 0.888 -0.200 2.714) 2.862 2.210 ( -0.680 -1.257 -1.041) 1.768 2.233 ( 0.428 2.239 1.720) 2.856 2.258 ( 2.160 -0.612 0.348) 2.271 2.286 ( 4.063 0.168 -0.939) 4.174 2.297 ( -0.698 0.763 -1.437) 1.771 2.311 ( 0.148 3.373 0.118) 3.378 2.387 ( 0.359 -2.000 0.863) 2.208 2.405 ( 1.174 0.148 0.554) 1.306 2.411 ( -1.130 -0.517 -1.484) 1.935 2.452 ( 3.547 -1.925 1.306) 4.242 2.484 ( 3.378 0.509 1.027) 3.568 2.526 ( 1.057 -2.764 -1.102) 3.158 2.542 ( -0.954 -2.860 -0.036) 3.015 2.555 ( -1.673 -1.946 0.191) 2.574 2.570 ( 0.270 -1.854 -0.288) 1.896 2.638 ( 1.404 -0.362 0.595) 1.567 2.696 ( 1.269 -0.290 0.169) 1.312 2.721 ( 0.617 -1.922 0.998) 2.251 2.792 ( 2.803 2.171 -0.812) 3.637 2.863 ( 0.702 1.453 -2.211) 2.737 2.874 ( -2.906 -0.076 -0.542) 2.958 2.928 ( -0.655 1.413 0.709) 1.711 2.982 ( 1.027 1.247 0.735) 1.775 3.003 ( 1.085 0.821 -0.319) 1.398 3.055 ( 0.237 1.562 -0.226) 1.596 3.063 ( -0.219 0.274 -2.240) 2.267 3.095 ( -0.089 -0.905 -2.071) 2.262 3.135 ( 2.298 -0.437 2.297) 3.278 3.167 ( 0.638 -0.435 -1.864) 2.018 3.171 ( 2.428 -1.090 0.237) 2.672 3.188 ( -0.356 0.194 -0.142) 0.429 3.210 ( -0.842 1.352 0.452) 1.655 3.235 ( 1.174 -0.679 -1.471) 2.001 3.270 ( 0.351 -1.579 -1.311) 2.082 3.311 ( -0.280 1.218 -2.082) 2.428 3.343 ( -2.214 -0.523 -0.924) 2.456 3.377 ( -1.826 -1.801 2.362) 3.487 3.388 ( -1.895 0.192 -0.161) 1.911 3.439 ( -0.571 -0.793 -0.168) 0.992 3.451 ( 2.082 -1.495 -0.741) 2.668 3.485 ( 2.173 -0.027 2.570) 3.366 3.526 ( -0.095 -1.482 1.631) 2.206 3.545 ( 2.953 -2.367 -0.144) 3.787 3.569 ( -0.948 0.474 0.117) 1.066 3.601 ( -1.145 -2.239 -2.763) 3.736 3.629 ( -0.845 0.919 2.356) 2.666 3.660 ( -0.888 0.896 0.740) 1.462 3.688 ( -2.351 -0.992 1.150) 2.798 3.720 ( -1.567 -0.777 -1.176) 2.107 3.731 ( -1.245 -2.539 3.456) 4.466 3.788 ( -1.326 -2.744 2.420) 3.891 3.841 ( 2.183 -2.727 -3.742) 5.119 3.849 ( 0.246 -1.474 -0.801) 1.696 3.909 ( -0.364 -0.441 4.712) 4.746 3.928 ( 1.282 -0.870 2.689) 3.104 3.970 ( -2.445 -0.113 -2.478) 3.483 3.996 ( -0.359 -0.814 -2.665) 2.810 4.007 ( -2.149 -2.574 0.140) 3.356 4.036 ( -2.307 -0.997 -0.700) 2.609 4.186 ( -0.517 0.486 -0.333) 0.784 4.195 ( -1.863 1.919 -0.436) 2.710 4.245 ( 0.403 0.892 0.416) 1.063 4.259 ( 0.966 0.747 -0.207) 1.239 4.281 ( 0.390 1.213 4.236) 4.423 4.384 ( -0.178 -0.418 -0.893) 1.001 4.396 ( 0.795 0.113 1.065) 1.334 4.477 ( -0.878 -0.365 -1.143) 1.487 4.601 ( 0.186 0.838 -1.560) 1.781 4.643 ( -2.941 0.107 -0.404) 2.970 4.680 ( 2.491 -0.699 -0.535) 2.642 4.711 ( -2.339 -0.231 1.518) 2.798 4.727 ( -1.143 -0.141 2.162) 2.449 4.730 ( 0.291 -0.522 -0.950) 1.122 4.809 ( 4.338 -3.968 7.759) 9.734 4.906 ( 7.050 -4.889 -4.090) 9.505 5.045 ( 0.350 -0.022 1.836) 1.869 5.103 ( -0.493 -0.541 -3.377) 3.455 5.231 ( -0.755 -1.444 2.195) 2.733 5.278 ( -0.557 -1.607 -1.048) 1.998 7.087 ( -0.609 0.838 0.356) 1.095 7.097 ( -0.536 0.676 -0.447) 0.971 7.136 ( 0.837 0.311 0.126) 0.901 7.137 ( 1.029 0.364 -0.051) 1.093 7.260 ( -0.609 -0.955 -0.121) 1.140 7.275 ( -1.974 -1.540 0.214) 2.513 7.294 ( 1.008 -1.192 -0.153) 1.568 7.318 ( 0.133 -1.884 -0.050) 1.889 7.796 ( -1.895 1.629 0.089) 2.500 7.810 ( -1.324 1.243 -0.101) 1.819 7.850 ( -0.971 -0.414 0.301) 1.097 7.864 ( -2.174 1.145 -0.306) 2.476 7.899 ( -1.108 -0.583 0.664) 1.417 7.927 ( -1.035 1.473 -0.363) 1.836 7.949 ( 0.257 2.294 -0.202) 2.317 7.966 ( 0.857 3.163 0.224) 3.285 7.988 ( 0.023 2.247 -0.331) 2.271 7.990 ( 0.983 2.002 0.266) 2.246 8.064 ( 1.013 1.794 0.960) 2.273 8.099 ( 2.297 2.291 -0.954) 3.381 8.241 ( -4.185 1.423 1.188) 4.577 8.278 ( -4.866 0.554 -2.281) 5.403 8.358 ( 0.652 2.126 -0.325) 2.247 8.395 ( -1.848 0.344 -0.470) 1.938 8.494 ( 1.067 -2.230 -0.041) 2.472 8.496 ( 1.171 -2.724 -0.391) 2.991 8.571 ( 2.102 -1.975 0.030) 2.884 8.584 ( 2.071 -1.975 -0.211) 2.870 8.656 ( -1.898 -1.541 0.694) 2.542 8.666 ( -2.853 -1.867 -0.434) 3.437 8.725 ( -2.710 -0.077 1.000) 2.890 8.748 ( 0.483 2.076 0.187) 2.140 8.757 ( -0.308 1.738 -0.810) 1.942 8.774 ( -1.043 -0.801 -0.898) 1.593 8.898 ( 3.126 3.796 -0.045) 4.917 8.914 ( 2.693 4.407 -0.156) 5.167 8.919 ( 0.757 2.056 0.507) 2.248 8.939 ( 0.659 -0.309 -0.932) 1.183 9.059 ( -1.932 3.685 0.614) 4.206 9.117 ( -2.285 1.848 -0.389) 2.965 9.132 ( 1.112 4.283 -0.905) 4.516 9.152 ( -1.633 3.420 0.583) 3.834 9.280 ( 0.867 2.968 -0.052) 3.092 9.287 ( 0.542 3.478 -0.192) 3.525 9.439 ( 1.625 -2.688 0.562) 3.191 9.475 ( 1.989 -2.124 -0.803) 3.019 9.530 ( -0.625 -4.397 -0.147) 4.444 9.553 ( -0.302 -4.112 -0.146) 4.126 ======================= Grid point 45 (21/28) ======================= 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( -0.088 12.073 5.612) 13.314 0.701 ( -2.306 8.910 5.868) 10.916 0.751 ( 2.920 6.469 0.129) 7.098 0.891 ( -0.665 5.010 -7.419) 8.977 0.956 ( -2.024 3.910 2.564) 5.095 1.018 ( 2.496 2.820 0.270) 3.775 1.088 ( 0.311 4.290 -0.975) 4.410 1.151 ( -1.948 4.405 -3.331) 5.856 1.223 ( -0.641 -1.610 3.436) 3.848 1.258 ( 2.840 1.115 0.344) 3.071 1.311 ( 3.220 0.442 -1.999) 3.815 1.326 ( -3.398 0.181 1.372) 3.669 1.334 ( -3.644 1.568 -1.885) 4.392 1.364 ( 4.934 0.610 -1.003) 5.072 1.399 ( -0.943 3.679 0.430) 3.822 1.416 ( 0.065 -0.601 0.770) 0.979 1.459 ( 0.593 3.133 1.996) 3.761 1.480 ( 0.268 -2.302 1.710) 2.880 1.512 ( -0.577 -0.934 -2.528) 2.756 1.516 ( -0.023 -0.045 0.702) 0.704 1.629 ( -0.417 0.484 1.848) 1.955 1.664 ( -0.324 0.303 0.242) 0.506 1.689 ( -1.029 0.107 -1.959) 2.215 1.709 ( 0.430 -3.381 -1.302) 3.649 1.750 ( -2.310 1.768 -0.287) 2.923 1.770 ( 3.277 -0.210 -1.601) 3.653 1.822 ( -0.121 0.485 0.682) 0.846 1.828 ( 1.319 -2.288 -0.046) 2.641 1.847 ( -0.386 2.922 0.604) 3.009 1.864 ( -1.174 -4.747 0.925) 4.976 1.924 ( -0.380 -2.404 1.716) 2.978 1.945 ( 1.350 0.531 3.465) 3.756 1.984 ( -0.493 -2.098 1.201) 2.467 1.997 ( -0.066 -0.296 -2.742) 2.759 2.018 ( -0.683 -0.415 -1.658) 1.840 2.020 ( -0.606 -3.198 -2.707) 4.234 2.076 ( -0.105 -0.920 -0.216) 0.951 2.101 ( 0.186 3.805 -1.824) 4.223 2.156 ( -1.564 0.660 2.122) 2.718 2.176 ( -0.553 0.767 3.264) 3.398 2.191 ( -0.469 1.215 0.994) 1.639 2.221 ( 0.091 -2.947 1.761) 3.434 2.252 ( 0.468 -1.309 -0.604) 1.516 2.259 ( 0.987 -2.122 -0.252) 2.354 2.288 ( 0.953 2.027 -0.213) 2.250 2.292 ( 0.047 -0.103 -3.885) 3.886 2.331 ( -3.786 -0.774 -0.645) 3.917 2.349 ( 1.670 0.196 -2.718) 3.196 2.377 ( 1.913 -0.664 0.156) 2.031 2.418 ( 1.467 -2.447 -2.370) 3.709 2.459 ( -1.267 -1.505 0.203) 1.977 2.473 ( 1.642 -3.020 -0.163) 3.442 2.501 ( 0.917 0.980 -0.364) 1.390 2.515 ( -0.920 -0.499 0.021) 1.047 2.569 ( -0.568 0.376 2.117) 2.224 2.598 ( -1.125 -0.138 2.949) 3.159 2.622 ( -1.817 1.422 -1.714) 2.875 2.671 ( 3.113 -2.608 -2.539) 4.789 2.746 ( 3.003 -0.974 1.911) 3.690 2.765 ( -2.887 -3.913 -1.012) 4.967 2.845 ( 0.041 0.783 0.790) 1.113 2.885 ( -1.402 -0.958 -2.202) 2.780 2.979 ( 0.581 1.652 4.043) 4.406 3.005 ( 0.037 1.788 2.914) 3.419 3.059 ( -0.758 0.613 -0.444) 1.072 3.066 ( -0.828 0.163 -2.635) 2.767 3.094 ( -1.744 1.581 0.575) 2.423 3.104 ( 1.388 1.242 0.760) 2.012 3.121 ( -0.825 0.719 -0.105) 1.099 3.142 ( 1.300 -1.546 -1.768) 2.685 3.189 ( -0.537 1.044 -1.202) 1.680 3.194 ( 0.592 0.080 -0.536) 0.803 3.220 ( -1.936 -2.036 0.287) 2.824 3.248 ( 0.590 1.929 -1.166) 2.330 3.283 ( 0.441 -0.690 -0.268) 0.861 3.295 ( -0.839 0.574 -2.600) 2.791 3.328 ( 2.683 0.401 1.373) 3.040 3.340 ( -0.189 -0.139 0.170) 0.289 3.384 ( -0.081 -0.193 -0.064) 0.218 3.411 ( -0.490 1.132 -1.719) 2.116 3.419 ( 1.416 -3.903 2.372) 4.782 3.456 ( -1.757 -3.212 1.522) 3.964 3.491 ( -2.654 1.128 -0.177) 2.889 3.528 ( 1.059 -0.993 2.155) 2.599 3.577 ( 3.118 -2.530 -3.458) 5.299 3.594 ( -1.950 -1.004 -2.681) 3.464 3.605 ( 1.029 -2.219 2.481) 3.484 3.626 ( -1.518 -0.660 1.456) 2.205 3.645 ( 1.463 0.912 -0.079) 1.725 3.689 ( -0.859 0.123 -0.929) 1.271 3.705 ( -1.104 -0.006 0.278) 1.139 3.752 ( 2.771 -1.359 -0.449) 3.119 3.787 ( 1.521 -3.208 1.167) 3.738 3.822 ( -0.633 -1.627 0.618) 1.852 3.886 ( 0.381 -3.504 2.942) 4.591 3.901 ( -0.627 -2.934 0.020) 3.001 3.908 ( 1.431 -3.553 -0.402) 3.851 3.935 ( 0.205 -2.920 -1.805) 3.438 3.980 ( -1.801 0.414 -1.350) 2.289 3.986 ( 0.211 0.300 -1.492) 1.537 4.196 ( 0.390 0.831 1.664) 1.901 4.232 ( -0.256 2.112 -1.435) 2.566 4.257 ( -0.494 0.226 1.342) 1.448 4.282 ( 0.772 0.394 -0.325) 0.926 4.313 ( 0.234 1.398 2.654) 3.009 4.375 ( 0.119 0.105 -2.611) 2.616 4.419 ( 0.678 0.329 1.849) 1.996 4.449 ( -1.394 -0.183 -0.330) 1.444 4.603 ( -1.701 0.999 1.375) 2.405 4.621 ( -0.502 0.764 1.088) 1.421 4.671 ( -1.317 -0.316 1.766) 2.226 4.674 ( -0.697 -0.998 2.716) 2.976 4.710 ( 0.276 -0.185 0.264) 0.424 4.755 ( 1.799 -0.456 -2.551) 3.154 4.781 ( 0.203 -0.799 1.698) 1.888 4.859 ( 1.062 -4.951 -3.482) 6.145 5.056 ( 0.030 0.943 1.296) 1.603 5.097 ( 0.004 0.031 -2.179) 2.179 5.207 ( 0.281 -0.777 1.598) 1.799 5.238 ( -0.361 -1.439 -1.128) 1.864 7.100 ( -0.022 1.235 0.368) 1.289 7.110 ( 0.058 1.160 -0.484) 1.258 7.153 ( -0.068 0.510 0.322) 0.607 7.161 ( 0.042 0.617 -0.289) 0.682 7.227 ( -0.423 -1.066 0.460) 1.236 7.240 ( 0.610 -1.075 -0.611) 1.379 7.271 ( -0.508 -1.918 0.463) 2.038 7.280 ( 0.330 -1.595 -0.301) 1.657 7.796 ( -0.177 -0.202 0.003) 0.268 7.798 ( 0.369 0.160 -0.120) 0.420 7.831 ( -0.126 -0.593 0.298) 0.675 7.838 ( -0.168 -0.700 -0.254) 0.763 7.959 ( 0.455 5.046 0.588) 5.101 7.973 ( -0.381 4.132 -0.473) 4.176 7.992 ( -0.185 2.258 0.777) 2.395 8.009 ( -0.144 1.491 -0.728) 1.666 8.041 ( 0.081 2.137 0.356) 2.168 8.047 ( -0.025 2.633 -0.207) 2.641 8.146 ( 0.666 1.527 1.430) 2.196 8.173 ( -0.805 0.599 -0.887) 1.339 8.233 ( 0.896 2.629 0.761) 2.880 8.248 ( -0.338 2.920 -0.549) 2.991 8.397 ( -0.324 0.838 0.734) 1.160 8.414 ( 0.094 0.483 -0.540) 0.731 8.463 ( 0.677 -1.787 0.768) 2.059 8.493 ( -0.488 -1.193 -1.667) 2.108 8.543 ( -0.266 -2.489 1.025) 2.705 8.564 ( 0.323 -2.266 -0.706) 2.395 8.577 ( 0.048 -1.711 1.102) 2.035 8.611 ( 0.037 -0.434 -1.837) 1.888 8.698 ( 0.440 -1.022 0.782) 1.360 8.712 ( -0.547 -0.121 -0.315) 0.642 8.804 ( 0.167 1.885 0.755) 2.037 8.824 ( -0.322 2.093 -0.950) 2.321 8.855 ( 0.016 -3.248 0.674) 3.317 8.874 ( 0.050 -3.794 -0.928) 3.906 9.065 ( -0.059 5.331 0.275) 5.338 9.077 ( -0.117 5.551 -0.736) 5.601 9.118 ( 0.191 3.935 1.185) 4.113 9.144 ( 0.153 3.508 -0.963) 3.641 9.231 ( -0.855 4.497 1.255) 4.746 9.259 ( 0.600 4.175 -1.029) 4.341 9.361 ( 0.250 2.821 0.779) 2.937 9.377 ( -0.513 0.857 -0.663) 1.199 9.396 ( -0.181 -1.941 0.546) 2.025 9.414 ( 1.097 -1.209 -0.940) 1.884 9.435 ( -0.237 -4.570 0.014) 4.576 9.443 ( -0.394 -3.444 -0.493) 3.501 ======================= Grid point 46 (22/28) ======================= q-point: ( 0.25 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 4.330 11.122 3.428) 12.418 0.716 ( 2.957 7.009 0.636) 7.634 0.810 ( 1.577 5.207 2.536) 6.003 0.920 ( 1.663 2.765 -5.486) 6.364 0.954 ( 2.613 4.457 1.186) 5.301 1.015 ( -3.883 3.804 -2.339) 5.918 1.063 ( -3.633 6.728 1.058) 7.719 1.125 ( 2.471 1.520 0.524) 2.948 1.177 ( -3.210 7.983 2.113) 8.860 1.220 ( -4.845 7.002 -1.879) 8.720 1.279 ( 1.222 -0.366 -0.521) 1.378 1.327 ( 2.176 -3.513 -1.032) 4.259 1.364 ( -0.183 -2.668 -0.927) 2.830 1.378 ( 0.765 -1.627 0.099) 1.801 1.431 ( -1.537 -1.906 4.671) 5.274 1.462 ( 1.005 -1.414 -0.742) 1.887 1.483 ( 4.104 -3.092 0.691) 5.185 1.522 ( 1.233 -1.970 -1.114) 2.577 1.543 ( 2.545 -1.089 0.559) 2.824 1.564 ( 6.138 2.016 0.107) 6.462 1.625 ( -1.344 -0.850 -0.083) 1.592 1.676 ( 2.487 1.183 -0.165) 2.758 1.697 ( 4.146 1.386 1.455) 4.607 1.723 ( -0.295 1.098 -1.933) 2.242 1.754 ( 4.150 0.537 -0.502) 4.214 1.808 ( 1.559 1.356 0.114) 2.069 1.823 ( -0.091 -1.033 2.051) 2.298 1.844 ( 0.985 -4.410 0.023) 4.519 1.865 ( 2.289 1.160 1.695) 3.076 1.883 ( 2.705 3.150 -0.627) 4.199 1.932 ( -3.727 2.248 1.921) 4.758 1.937 ( 0.363 -2.389 -1.695) 2.951 1.967 ( -0.954 -2.679 -1.587) 3.257 1.982 ( -1.313 1.273 0.120) 1.833 2.011 ( 0.809 -0.509 0.522) 1.090 2.020 ( 1.235 -1.797 -2.395) 3.239 2.069 ( -3.188 -1.889 1.273) 3.918 2.078 ( -2.049 0.706 1.069) 2.417 2.099 ( -3.171 2.743 -0.326) 4.205 2.135 ( -1.638 2.765 0.935) 3.347 2.198 ( -1.862 -2.179 0.140) 2.870 2.220 ( 0.893 -1.013 -0.170) 1.361 2.239 ( -3.943 1.213 0.059) 4.126 2.247 ( -1.633 -2.509 -0.740) 3.084 2.264 ( -0.611 -1.491 1.084) 1.942 2.277 ( -1.423 2.455 1.007) 3.011 2.313 ( 0.303 0.486 -1.247) 1.372 2.368 ( 0.974 -2.080 -1.499) 2.743 2.391 ( 0.522 -2.032 -0.331) 2.124 2.420 ( -1.292 -0.379 0.548) 1.454 2.441 ( -2.738 -0.115 -1.101) 2.953 2.480 ( -0.860 -0.373 -0.583) 1.104 2.487 ( -1.302 -1.548 -0.394) 2.061 2.508 ( 2.774 -1.588 -2.777) 4.234 2.523 ( -2.784 -1.522 2.180) 3.850 2.581 ( -1.112 -1.905 -0.605) 2.287 2.606 ( -2.218 -0.234 -0.642) 2.321 2.689 ( -4.022 -2.670 -0.221) 4.833 2.722 ( 2.141 -0.008 -1.105) 2.410 2.775 ( -0.073 -0.502 0.312) 0.596 2.832 ( -2.892 2.258 -0.495) 3.703 2.875 ( 1.562 0.948 0.714) 1.962 2.955 ( -2.364 0.733 2.520) 3.532 2.997 ( 0.333 1.506 1.420) 2.096 3.039 ( -1.567 1.737 -0.302) 2.359 3.057 ( 0.399 0.132 -2.041) 2.084 3.067 ( -1.027 1.309 -0.465) 1.727 3.103 ( -0.283 0.913 -0.124) 0.964 3.124 ( 0.874 -1.130 -0.734) 1.606 3.137 ( -3.722 -1.072 -0.385) 3.893 3.169 ( 0.960 -0.722 -1.192) 1.692 3.202 ( -0.210 -0.545 -0.213) 0.622 3.210 ( -0.587 -0.060 0.048) 0.592 3.250 ( -1.680 2.348 -1.656) 3.329 3.273 ( 1.188 -0.372 -2.630) 2.910 3.300 ( 1.755 -1.433 1.210) 2.568 3.313 ( -1.289 -1.160 1.964) 2.620 3.371 ( 0.469 -2.166 0.642) 2.308 3.391 ( 0.276 0.168 0.303) 0.443 3.421 ( 1.636 -2.482 0.055) 2.973 3.427 ( -0.544 1.230 0.807) 1.569 3.438 ( -0.762 -2.962 1.482) 3.399 3.470 ( -0.329 -0.701 -0.783) 1.101 3.549 ( -2.064 0.084 -0.103) 2.069 3.561 ( 1.337 0.062 -0.456) 1.414 3.584 ( -0.224 -0.150 0.470) 0.542 3.635 ( 2.703 -2.466 1.154) 3.837 3.656 ( 2.675 -2.104 0.134) 3.406 3.678 ( 1.767 0.688 0.648) 2.004 3.688 ( 0.326 -0.225 -0.776) 0.871 3.696 ( -0.095 -0.411 -0.088) 0.430 3.786 ( -0.873 -1.743 -0.230) 1.963 3.794 ( 0.808 -2.628 -1.173) 2.989 3.841 ( 0.195 -1.033 -2.144) 2.388 3.869 ( -0.338 -2.174 2.121) 3.056 3.896 ( 0.875 -2.738 1.493) 3.239 3.941 ( -0.087 -3.479 -0.866) 3.586 3.949 ( 1.377 -2.492 1.543) 3.239 3.973 ( 1.893 -0.545 -2.018) 2.820 4.001 ( 1.234 -0.667 -0.133) 1.409 4.211 ( 1.119 1.040 1.574) 2.193 4.231 ( -0.011 1.749 -1.705) 2.443 4.241 ( -1.099 -0.001 0.819) 1.371 4.292 ( 0.068 0.688 -0.893) 1.129 4.325 ( 1.063 1.213 2.591) 3.052 4.387 ( 0.911 0.278 -1.070) 1.432 4.421 ( -0.535 0.019 1.216) 1.329 4.426 ( -0.928 -0.161 -0.153) 0.954 4.596 ( 0.968 0.865 -0.024) 1.298 4.613 ( -0.177 0.446 1.682) 1.749 4.655 ( -0.234 -0.539 1.668) 1.769 4.665 ( -0.112 -1.116 1.956) 2.255 4.719 ( 0.653 0.487 -0.425) 0.919 4.773 ( 0.156 -0.497 -1.242) 1.347 4.776 ( -0.650 -0.136 0.787) 1.030 4.846 ( -2.462 -3.725 -2.926) 5.339 5.054 ( -0.182 0.978 1.367) 1.691 5.095 ( -0.151 -0.248 -2.288) 2.306 5.214 ( 0.302 -1.060 1.724) 2.046 5.236 ( 0.165 -1.608 -1.053) 1.929 7.106 ( 0.690 1.173 0.287) 1.391 7.116 ( 0.623 1.106 -0.374) 1.324 7.144 ( -0.919 0.567 0.097) 1.084 7.151 ( -1.080 0.789 -0.067) 1.339 7.229 ( 0.582 -1.629 -0.006) 1.730 7.254 ( -0.347 -1.457 0.307) 1.528 7.258 ( 0.427 -1.562 -0.291) 1.645 7.282 ( -0.179 -1.622 -0.035) 1.633 7.806 ( 0.924 -0.600 -0.136) 1.110 7.813 ( 0.915 -0.364 -0.362) 1.049 7.836 ( 0.757 -1.017 0.696) 1.447 7.847 ( 0.884 -0.745 -0.159) 1.167 7.972 ( 1.071 4.058 0.095) 4.198 7.984 ( 0.626 4.198 0.160) 4.247 7.995 ( 0.857 2.608 0.334) 2.765 8.017 ( 0.649 2.303 -0.002) 2.393 8.037 ( -0.430 1.667 -0.001) 1.722 8.042 ( -0.247 2.749 -0.061) 2.761 8.118 ( -2.417 2.360 1.287) 3.615 8.133 ( -2.210 2.222 -0.760) 3.225 8.282 ( 3.765 1.476 0.409) 4.065 8.293 ( 3.414 0.996 -0.475) 3.588 8.400 ( -1.399 -1.217 0.689) 1.977 8.405 ( -0.440 1.970 -0.241) 2.033 8.452 ( -2.256 -1.931 -0.919) 3.108 8.463 ( 0.550 -0.390 -0.039) 0.675 8.527 ( -2.013 -1.181 0.366) 2.362 8.556 ( -2.806 -0.483 -0.873) 2.978 8.604 ( 2.986 -2.831 0.684) 4.171 8.628 ( 3.245 -2.880 -0.500) 4.367 8.713 ( 0.193 -2.700 0.409) 2.738 8.721 ( 0.281 -0.588 -0.072) 0.656 8.795 ( -0.455 2.120 0.461) 2.216 8.812 ( -0.041 1.634 -0.486) 1.705 8.861 ( 0.044 -1.464 0.213) 1.480 8.873 ( -0.250 -2.241 -0.622) 2.340 9.055 ( -0.873 6.059 0.337) 6.131 9.063 ( -0.891 6.407 -0.690) 6.506 9.135 ( 1.242 2.261 0.830) 2.710 9.161 ( 0.980 2.923 -0.440) 3.114 9.221 ( 0.464 4.914 0.392) 4.951 9.259 ( -0.276 5.171 -0.392) 5.193 9.336 ( -2.622 1.524 0.437) 3.064 9.354 ( -1.974 1.488 -0.952) 2.649 9.402 ( 0.320 -0.795 0.804) 1.175 9.422 ( 0.340 -4.726 -0.132) 4.740 9.434 ( 0.399 -0.480 -0.837) 1.044 9.446 ( -0.017 -5.174 -0.095) 5.175 ======================= Grid point 47 (23/28) ======================= q-point: (-0.50 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -1.916 6.437 0.499) 6.735 0.774 ( 1.059 3.713 -2.217) 4.452 0.835 ( 3.080 4.502 0.624) 5.490 0.861 ( -1.011 5.610 -1.753) 5.963 0.954 ( -3.051 7.725 1.968) 8.536 1.017 ( 1.195 9.343 -0.818) 9.454 1.046 ( 3.167 8.810 2.050) 9.584 1.121 ( -3.747 7.326 -2.176) 8.512 1.181 ( 2.925 -1.645 1.468) 3.664 1.205 ( 0.578 0.989 -0.316) 1.188 1.279 ( -2.042 2.415 -0.096) 3.164 1.306 ( -2.621 -1.438 -2.022) 3.609 1.373 ( -0.345 -2.824 1.772) 3.352 1.400 ( -0.974 -2.939 -0.142) 3.099 1.414 ( 2.129 -2.118 1.300) 3.272 1.442 ( 1.637 -4.043 -0.426) 4.383 1.502 ( -1.624 -3.938 2.524) 4.951 1.539 ( -0.661 -2.450 -0.408) 2.570 1.585 ( 2.110 -3.306 -0.331) 3.936 1.589 ( -0.360 -2.251 -1.112) 2.537 1.670 ( 1.772 0.544 1.171) 2.192 1.700 ( -3.364 -0.776 -0.033) 3.453 1.756 ( 0.010 0.037 1.615) 1.615 1.762 ( -0.200 1.152 0.582) 1.306 1.787 ( 3.109 0.852 0.049) 3.224 1.818 ( -0.141 0.965 1.474) 1.767 1.838 ( -4.253 1.394 -1.359) 4.678 1.846 ( 0.433 2.113 -0.018) 2.157 1.867 ( 1.728 3.011 -0.992) 3.611 1.913 ( 0.597 0.128 -1.342) 1.475 1.925 ( 1.669 5.042 0.912) 5.389 1.935 ( 1.455 -1.209 2.160) 2.872 1.954 ( -1.664 1.199 -0.071) 2.052 1.973 ( -2.470 0.168 -0.448) 2.516 1.991 ( -1.378 -0.262 -0.656) 1.548 2.001 ( 1.745 2.557 -0.777) 3.192 2.050 ( 0.026 -1.508 0.748) 1.684 2.063 ( 1.273 1.192 1.013) 2.017 2.085 ( 3.772 -3.012 0.579) 4.861 2.131 ( -2.979 1.508 -1.362) 3.606 2.142 ( -1.211 2.566 0.460) 2.874 2.180 ( -0.260 -0.254 -1.506) 1.549 2.219 ( 1.262 -2.174 0.643) 2.594 2.249 ( 0.839 -4.096 -0.792) 4.256 2.262 ( -0.810 0.274 1.668) 1.875 2.291 ( -0.943 1.446 1.653) 2.390 2.323 ( 5.048 0.541 2.215) 5.539 2.360 ( -2.153 -2.686 1.086) 3.609 2.385 ( -1.390 -1.040 -1.505) 2.298 2.401 ( 0.063 -0.444 -0.978) 1.076 2.432 ( 0.422 0.272 -0.923) 1.051 2.451 ( 0.205 -0.193 -0.192) 0.341 2.483 ( -0.439 -1.521 -0.793) 1.771 2.484 ( -1.450 -3.329 -0.861) 3.731 2.536 ( -2.647 -1.905 -0.616) 3.319 2.543 ( 0.259 -1.299 -1.073) 1.705 2.600 ( 2.564 -0.585 -0.933) 2.791 2.630 ( -1.331 -1.185 -2.624) 3.172 2.735 ( -1.738 1.278 1.706) 2.751 2.763 ( 0.499 -0.836 -1.271) 1.601 2.843 ( 3.357 0.769 0.249) 3.452 2.861 ( -1.266 -0.335 -2.124) 2.496 2.977 ( 1.477 -0.955 2.188) 2.807 2.988 ( 0.623 3.619 -0.508) 3.707 3.030 ( -1.230 -0.036 2.074) 2.411 3.047 ( 1.761 2.927 -1.693) 3.812 3.078 ( -1.120 0.911 -2.619) 2.990 3.086 ( 0.251 -0.957 -3.786) 3.913 3.112 ( 0.693 -0.262 0.836) 1.117 3.136 ( 0.286 -0.914 -0.890) 1.307 3.169 ( -1.142 -0.357 0.586) 1.333 3.190 ( -0.708 1.108 0.170) 1.326 3.212 ( 0.924 0.047 1.364) 1.648 3.227 ( -0.168 0.145 -1.861) 1.874 3.275 ( -0.321 -1.503 -0.171) 1.546 3.308 ( -0.023 -0.090 -0.731) 0.736 3.337 ( 0.541 -3.528 1.036) 3.716 3.362 ( -0.858 -2.822 -0.386) 2.974 3.383 ( -0.375 -0.605 2.603) 2.699 3.410 ( -0.576 0.005 1.611) 1.711 3.440 ( 0.612 -0.242 -1.486) 1.625 3.454 ( 0.512 -2.585 0.264) 2.648 3.472 ( 2.461 1.197 1.097) 2.948 3.503 ( -2.421 -0.179 -0.894) 2.587 3.583 ( 1.387 -0.009 1.337) 1.926 3.607 ( 0.638 0.265 -0.447) 0.823 3.657 ( -1.959 -1.298 2.053) 3.121 3.671 ( -0.535 1.208 1.898) 2.313 3.691 ( 1.145 -1.852 0.076) 2.178 3.699 ( 0.142 -0.720 -1.209) 1.415 3.704 ( 0.878 -2.627 0.659) 2.847 3.762 ( -1.546 -1.192 -1.705) 2.592 3.791 ( -1.407 -0.822 -1.951) 2.542 3.811 ( -1.257 -2.706 -1.928) 3.553 3.872 ( -0.213 -2.265 3.509) 4.182 3.913 ( 0.069 -2.218 2.642) 3.450 3.926 ( -0.917 -2.939 -0.575) 3.132 3.965 ( 0.368 -2.625 -0.036) 2.650 4.014 ( 0.329 -0.775 -0.538) 0.999 4.019 ( 1.422 -1.457 0.059) 2.037 4.212 ( -1.251 0.563 0.382) 1.424 4.229 ( 0.515 0.960 -0.876) 1.398 4.243 ( 0.793 0.884 1.113) 1.627 4.284 ( -0.708 1.077 -1.573) 2.033 4.339 ( -0.238 2.065 3.148) 3.773 4.385 ( -0.293 0.431 2.639) 2.690 4.397 ( -1.104 0.144 -1.093) 1.560 4.446 ( 1.928 -1.059 -1.780) 2.830 4.615 ( 0.475 0.721 -0.770) 1.157 4.635 ( 2.969 0.089 -2.226) 3.712 4.647 ( -0.253 -0.393 1.680) 1.743 4.690 ( 2.000 -1.836 -1.458) 3.081 4.731 ( 0.181 -0.065 2.105) 2.114 4.753 ( -1.880 -0.443 1.539) 2.470 4.765 ( -1.136 -0.019 0.105) 1.141 4.797 ( -1.457 -0.992 -1.822) 2.535 5.052 ( -0.067 0.672 1.347) 1.507 5.094 ( 0.047 -0.498 -2.335) 2.388 5.214 ( -0.288 -1.102 1.627) 1.986 5.241 ( 0.346 -1.774 -0.844) 1.995 7.123 ( 0.677 1.238 0.190) 1.424 7.124 ( -0.869 0.487 0.114) 1.002 7.130 ( -0.547 0.902 -0.141) 1.064 7.132 ( 0.732 1.041 -0.195) 1.287 7.238 ( -0.512 -1.904 0.176) 1.980 7.245 ( 0.808 -1.814 -0.386) 2.023 7.268 ( -0.517 -1.410 0.488) 1.579 7.277 ( 0.211 -1.534 -0.309) 1.579 7.816 ( 0.011 -0.795 -0.016) 0.795 7.819 ( -0.319 -0.726 -0.341) 0.863 7.847 ( 0.041 -1.061 0.711) 1.278 7.859 ( 0.402 -1.422 -0.317) 1.512 7.978 ( -0.885 2.940 0.636) 3.136 7.991 ( 0.688 2.693 -0.445) 2.815 8.017 ( 0.657 3.071 0.668) 3.211 8.024 ( 0.554 3.728 0.293) 3.780 8.031 ( -0.132 2.780 -0.202) 2.791 8.037 ( -0.623 3.202 -0.482) 3.298 8.092 ( -0.221 2.361 1.141) 2.632 8.112 ( -0.001 2.712 -0.575) 2.772 8.334 ( -2.316 0.550 0.961) 2.567 8.343 ( 1.205 -0.118 0.977) 1.556 8.357 ( 1.461 -1.676 -0.604) 2.304 8.371 ( -0.714 0.797 -1.666) 1.980 8.468 ( -0.108 0.854 0.352) 0.930 8.484 ( 1.391 0.142 -0.931) 1.680 8.496 ( -1.034 -1.449 0.257) 1.798 8.502 ( -0.213 -1.050 -0.210) 1.092 8.650 ( 0.636 -2.197 1.412) 2.688 8.681 ( -1.793 -2.112 -1.124) 2.989 8.697 ( 1.738 -4.262 0.165) 4.606 8.699 ( -0.684 -4.559 -0.023) 4.610 8.801 ( 0.127 2.883 0.856) 3.010 8.827 ( 0.184 3.008 -1.186) 3.239 8.850 ( -0.039 -0.904 0.822) 1.223 8.870 ( -0.017 -0.833 -0.818) 1.168 9.042 ( -0.103 6.571 0.459) 6.588 9.057 ( 0.178 6.747 -0.853) 6.803 9.149 ( -0.014 1.962 1.022) 2.212 9.163 ( -0.162 1.775 -0.083) 1.784 9.246 ( 0.197 6.376 0.033) 6.379 9.256 ( 0.073 6.123 -0.871) 6.185 9.305 ( 0.454 0.298 0.413) 0.683 9.321 ( -0.626 0.316 -0.857) 1.107 9.406 ( 0.156 0.497 1.151) 1.263 9.430 ( -0.717 -3.777 0.074) 3.845 9.433 ( 0.175 -2.046 -0.514) 2.117 9.447 ( 0.438 -5.491 -0.746) 5.558 ======================= Grid point 49 (24/28) ======================= q-point: (-0.25 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( -3.145 8.685 3.452) 9.861 0.737 ( -1.706 7.347 -0.601) 7.567 0.798 ( -5.967 7.115 3.996) 10.110 0.913 ( 0.714 3.657 -5.301) 6.480 0.978 ( 2.553 5.793 -1.326) 6.467 1.012 ( -3.688 3.474 0.452) 5.087 1.050 ( 2.688 4.877 0.363) 5.580 1.155 ( 1.340 6.764 -0.836) 6.946 1.174 ( 4.314 6.214 1.589) 7.730 1.217 ( 0.229 5.453 -1.392) 5.632 1.254 ( 1.237 -1.585 1.251) 2.368 1.297 ( -0.160 -5.497 -0.235) 5.504 1.349 ( -0.579 -1.511 0.775) 1.794 1.383 ( 0.904 -0.423 -0.149) 1.009 1.436 ( -4.764 -1.479 1.836) 5.316 1.478 ( 0.073 -1.661 1.662) 2.351 1.487 ( 0.435 -4.817 -0.572) 4.871 1.504 ( -2.224 -3.441 -0.015) 4.098 1.553 ( -3.995 1.824 0.738) 4.453 1.555 ( -6.509 0.354 -0.081) 6.519 1.653 ( 1.750 -1.898 -1.575) 3.024 1.671 ( 0.768 1.165 1.311) 1.915 1.682 ( -3.575 2.571 -0.242) 4.410 1.728 ( -3.958 0.423 -0.871) 4.075 1.757 ( -1.715 -0.347 -1.518) 2.316 1.781 ( -1.901 1.629 1.426) 2.882 1.831 ( -0.940 -1.195 -0.459) 1.588 1.859 ( -3.528 1.293 -0.033) 3.758 1.868 ( -1.911 2.028 2.501) 3.745 1.892 ( -1.907 0.101 -0.399) 1.951 1.921 ( 0.466 -1.511 1.558) 2.220 1.935 ( 2.061 -0.278 0.293) 2.100 1.958 ( 2.348 -3.633 -2.305) 4.901 1.970 ( 1.637 0.260 -0.360) 1.696 2.031 ( 0.236 4.070 -0.909) 4.177 2.050 ( -2.735 -2.899 -2.171) 4.539 2.061 ( 1.856 1.529 2.462) 3.441 2.084 ( 2.319 0.054 -0.533) 2.380 2.107 ( 4.749 0.324 -1.079) 4.880 2.160 ( 3.439 -2.907 2.887) 5.349 2.182 ( 4.365 1.930 -2.347) 5.319 2.202 ( -1.672 1.127 1.461) 2.490 2.222 ( 1.346 -1.454 0.913) 2.181 2.258 ( -0.716 -0.730 0.890) 1.356 2.274 ( 2.785 -0.180 -0.134) 2.794 2.307 ( 1.632 -0.020 -0.990) 1.909 2.329 ( -1.034 -0.617 -0.578) 1.336 2.338 ( -1.393 -1.572 -3.201) 3.829 2.388 ( -0.707 -1.096 -0.043) 1.305 2.423 ( -2.143 -0.181 1.623) 2.695 2.431 ( 2.513 -2.010 1.245) 3.450 2.446 ( 1.978 -2.731 -1.534) 3.705 2.473 ( -0.377 -0.158 -0.154) 0.436 2.505 ( 2.212 -0.247 -0.952) 2.421 2.545 ( 5.320 -0.059 0.365) 5.333 2.577 ( 1.003 1.701 -1.053) 2.238 2.611 ( 1.055 -1.935 -0.502) 2.260 2.671 ( 1.536 -1.845 1.107) 2.643 2.701 ( -0.110 -0.021 0.383) 0.399 2.780 ( 0.542 -3.228 -0.490) 3.310 2.851 ( -0.032 -0.337 -1.711) 1.744 2.895 ( 0.493 0.661 -0.766) 1.126 2.974 ( -0.162 -0.220 3.405) 3.416 2.990 ( 0.567 1.911 1.786) 2.676 3.052 ( 3.048 3.030 -0.691) 4.353 3.068 ( -0.317 0.348 -3.397) 3.430 3.079 ( -0.290 0.333 -2.693) 2.729 3.096 ( 1.597 1.722 0.232) 2.360 3.123 ( 0.035 -1.360 -1.275) 1.865 3.141 ( -0.428 0.214 -0.312) 0.571 3.169 ( 1.533 -0.046 -0.511) 1.616 3.191 ( 1.320 -0.345 0.760) 1.562 3.217 ( 1.656 0.386 -0.034) 1.701 3.242 ( 0.921 0.997 -1.080) 1.735 3.265 ( -1.364 -0.470 -0.844) 1.671 3.291 ( -0.855 -2.084 0.533) 2.314 3.327 ( -1.164 0.079 -0.191) 1.182 3.350 ( 0.049 -2.009 0.636) 2.108 3.398 ( -0.715 -1.552 2.649) 3.152 3.410 ( 0.386 0.478 -0.472) 0.775 3.434 ( -1.728 -1.747 1.179) 2.726 3.449 ( 1.524 0.125 -0.675) 1.671 3.494 ( 1.299 -2.819 -1.071) 3.283 3.536 ( 3.107 0.287 1.602) 3.507 3.561 ( -3.508 0.467 -2.947) 4.605 3.594 ( -1.104 0.276 0.879) 1.438 3.633 ( -2.508 -0.631 2.069) 3.312 3.646 ( -1.147 -2.019 0.665) 2.415 3.666 ( -1.730 -1.118 -0.496) 2.118 3.702 ( -0.027 -0.177 3.890) 3.894 3.715 ( -0.108 0.581 -0.786) 0.984 3.743 ( -2.831 -1.216 -1.003) 3.240 3.765 ( 1.559 -3.352 -2.887) 4.690 3.821 ( 1.358 -1.680 0.136) 2.165 3.870 ( 0.376 -2.652 2.557) 3.703 3.894 ( -1.302 -3.081 3.840) 5.093 3.922 ( -0.092 -4.588 -1.463) 4.817 3.954 ( -1.829 -2.581 0.286) 3.176 3.994 ( -1.255 0.623 -2.374) 2.756 4.018 ( -1.759 -0.620 -0.886) 2.065 4.196 ( -0.389 0.604 1.106) 1.319 4.239 ( -0.114 2.080 -0.929) 2.281 4.251 ( 0.762 -0.327 1.183) 1.444 4.276 ( -0.105 0.979 -0.679) 1.196 4.320 ( -1.090 2.307 2.920) 3.877 4.380 ( -0.599 0.030 -1.887) 1.980 4.401 ( 1.257 0.410 1.660) 2.122 4.465 ( -0.042 -0.859 -0.748) 1.140 4.622 ( 0.236 1.202 -1.732) 2.121 4.644 ( -1.570 0.037 0.319) 1.602 4.668 ( 0.437 -0.313 0.342) 0.637 4.702 ( -1.051 -0.990 0.606) 1.566 4.716 ( 0.623 -0.640 -0.160) 0.907 4.725 ( -0.866 -0.124 1.658) 1.875 4.767 ( 1.166 -0.636 2.325) 2.678 4.819 ( 2.847 -2.967 -3.014) 5.098 5.053 ( 0.199 0.762 1.341) 1.555 5.096 ( 0.135 -0.260 -2.242) 2.261 5.207 ( -0.321 -0.883 1.496) 1.766 5.244 ( -0.135 -1.681 -0.903) 1.913 7.107 ( -0.736 1.114 0.329) 1.375 7.114 ( -0.527 1.078 -0.348) 1.249 7.146 ( 0.897 0.526 0.008) 1.040 7.149 ( 1.048 0.890 -0.036) 1.375 7.232 ( -0.127 -1.618 -0.181) 1.633 7.248 ( -1.307 -1.214 0.369) 1.821 7.262 ( 0.996 -1.751 -0.236) 2.029 7.281 ( -0.044 -1.656 0.035) 1.657 7.804 ( -0.905 -0.408 -0.077) 0.995 7.809 ( -0.822 -0.448 0.031) 0.937 7.839 ( -0.673 -0.741 0.278) 1.038 7.852 ( -1.118 -1.346 -0.342) 1.783 7.961 ( -0.732 4.089 0.463) 4.180 7.995 ( -0.571 2.596 0.306) 2.676 7.999 ( -1.510 4.100 -0.498) 4.397 8.021 ( -0.756 2.137 -0.139) 2.271 8.034 ( 0.530 2.346 0.126) 2.408 8.042 ( 0.419 2.585 -0.055) 2.619 8.108 ( 2.094 2.732 1.273) 3.670 8.138 ( 2.742 1.908 -0.498) 3.377 8.269 ( -3.566 1.271 0.655) 3.842 8.297 ( -3.558 1.459 -0.302) 3.857 8.398 ( 1.388 0.039 0.369) 1.437 8.413 ( 0.970 1.066 -0.173) 1.451 8.443 ( -0.062 -2.200 -0.406) 2.238 8.466 ( 1.067 -0.773 -0.291) 1.349 8.536 ( 2.261 -1.429 0.591) 2.739 8.545 ( 2.327 -0.188 -1.013) 2.545 8.612 ( -3.315 -3.251 0.803) 4.712 8.621 ( -2.642 -2.241 -0.658) 3.526 8.705 ( -0.295 -2.202 0.492) 2.276 8.730 ( 0.024 -1.516 -0.170) 1.526 8.795 ( 0.030 1.802 0.358) 1.837 8.816 ( 0.290 2.120 -0.593) 2.221 8.862 ( -0.122 -1.421 0.283) 1.454 8.872 ( 0.285 -2.331 -0.696) 2.449 9.053 ( 1.040 6.048 0.207) 6.141 9.068 ( 0.813 6.518 -0.708) 6.606 9.134 ( -1.431 3.362 0.980) 3.783 9.155 ( -0.911 1.839 -0.225) 2.065 9.241 ( 0.180 4.709 -0.704) 4.765 9.247 ( -0.380 4.996 0.367) 5.024 9.336 ( 2.033 1.236 0.454) 2.422 9.353 ( 3.020 2.181 -1.000) 3.857 9.400 ( -0.829 -0.577 0.845) 1.317 9.419 ( -0.532 -3.314 0.126) 3.359 9.432 ( -0.009 -3.699 -0.638) 3.754 9.453 ( -0.053 -3.801 -0.518) 3.837 ======================= Grid point 50 (25/28) ======================= 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 0.041 3.922 3.283) 5.115 0.846 ( 2.566 3.064 3.187) 5.112 0.914 ( -0.634 10.601 3.243) 11.104 0.970 ( -2.663 3.001 -3.564) 5.367 1.014 ( -1.649 0.856 -1.885) 2.647 1.075 ( 0.742 4.732 -4.846) 6.813 1.134 ( -0.481 -5.862 4.169) 7.209 1.198 ( 2.633 1.948 0.538) 3.320 1.225 ( -2.762 -2.445 -0.580) 3.734 1.257 ( 1.408 -0.554 -0.293) 1.541 1.292 ( 0.002 0.791 -0.401) 0.887 1.316 ( -1.885 -0.609 -1.431) 2.444 1.362 ( 1.355 2.505 0.524) 2.896 1.378 ( -0.187 2.658 -0.417) 2.697 1.398 ( 1.931 -0.678 0.600) 2.133 1.422 ( 1.299 0.777 -1.451) 2.096 1.433 ( -0.283 -2.281 3.084) 3.846 1.484 ( 1.009 -2.115 0.047) 2.344 1.549 ( -0.160 3.415 -0.447) 3.447 1.563 ( 0.063 2.442 -1.093) 2.676 1.633 ( -1.284 1.271 1.363) 2.264 1.665 ( 0.496 0.095 -0.110) 0.517 1.687 ( 0.382 0.951 -0.582) 1.178 1.699 ( -0.153 0.584 -0.973) 1.145 1.746 ( -1.267 -1.182 0.563) 1.822 1.772 ( 0.191 -0.262 0.587) 0.671 1.783 ( -1.676 -2.277 -0.492) 2.870 1.786 ( 0.645 -3.838 1.008) 4.021 1.821 ( 2.264 -0.544 -0.688) 2.428 1.856 ( -0.254 -2.309 -1.901) 3.002 1.914 ( -0.508 1.535 2.381) 2.878 1.945 ( 0.256 -1.216 -0.290) 1.276 1.947 ( -0.505 1.377 -0.214) 1.482 1.973 ( 0.534 -0.614 0.482) 0.945 2.002 ( 0.370 -0.017 -0.277) 0.463 2.035 ( -2.692 -1.408 -2.211) 3.757 2.111 ( -0.552 1.904 2.285) 3.025 2.129 ( 0.814 2.668 0.557) 2.845 2.153 ( 2.027 -2.374 1.214) 3.350 2.174 ( 0.484 -0.391 1.810) 1.914 2.187 ( -2.343 0.569 0.135) 2.415 2.203 ( -2.157 -2.633 -1.653) 3.784 2.212 ( -0.752 2.072 1.467) 2.648 2.271 ( -1.346 -1.811 -2.008) 3.021 2.292 ( 1.725 0.195 2.070) 2.701 2.314 ( 2.232 -0.238 -0.948) 2.437 2.328 ( -0.435 0.701 -3.033) 3.143 2.362 ( -1.225 2.083 0.657) 2.504 2.372 ( 2.789 -1.736 -3.654) 4.913 2.386 ( 2.275 3.263 -0.730) 4.044 2.408 ( 0.344 -1.286 0.452) 1.406 2.439 ( -2.361 -0.963 -0.892) 2.701 2.498 ( 1.530 -0.696 2.068) 2.665 2.515 ( -2.668 -2.148 2.563) 4.278 2.577 ( -1.612 1.664 -1.731) 2.892 2.609 ( -1.889 -0.373 -1.425) 2.395 2.641 ( 2.712 0.240 -0.615) 2.792 2.656 ( 0.479 1.988 -1.380) 2.467 2.673 ( 0.258 -3.219 0.633) 3.290 2.715 ( 1.791 -3.065 -2.384) 4.276 2.847 ( 0.165 0.229 1.374) 1.403 2.858 ( -0.755 -0.980 0.574) 1.364 2.995 ( 0.542 0.657 3.279) 3.388 3.025 ( -0.282 -1.864 0.797) 2.047 3.049 ( -0.058 1.367 0.775) 1.572 3.085 ( 0.173 0.453 -0.129) 0.502 3.098 ( -1.935 0.595 -0.744) 2.157 3.123 ( 0.713 0.792 -1.295) 1.677 3.134 ( -0.738 -1.594 -0.964) 2.004 3.147 ( 0.944 -0.691 -0.790) 1.411 3.190 ( -0.217 3.605 0.643) 3.668 3.214 ( 0.237 1.247 -0.398) 1.330 3.229 ( -0.234 -0.133 0.819) 0.862 3.262 ( 0.280 -1.417 -0.624) 1.573 3.274 ( -1.728 0.952 1.266) 2.344 3.292 ( 1.328 0.005 0.730) 1.515 3.334 ( -0.320 -0.608 -0.040) 0.688 3.365 ( -0.830 -0.458 -3.054) 3.198 3.372 ( 2.289 0.011 -0.489) 2.340 3.382 ( -2.922 1.016 0.304) 3.108 3.401 ( -0.569 -0.596 2.491) 2.624 3.431 ( 0.684 -0.015 1.514) 1.662 3.493 ( 0.964 -1.248 1.879) 2.453 3.506 ( -1.458 -2.433 2.074) 3.514 3.549 ( 0.455 2.457 -1.868) 3.120 3.568 ( 0.137 1.262 -3.584) 3.802 3.596 ( -0.414 -1.158 -1.263) 1.763 3.614 ( -0.054 -1.844 -2.316) 2.961 3.653 ( 1.679 0.269 0.536) 1.783 3.672 ( -0.279 -0.650 -0.932) 1.170 3.707 ( -0.158 -1.642 0.446) 1.709 3.721 ( -0.682 -1.066 -0.749) 1.470 3.773 ( 1.713 1.257 1.863) 2.826 3.799 ( 1.158 -0.478 0.143) 1.261 3.825 ( 0.001 -0.798 1.400) 1.612 3.838 ( 0.674 -1.923 0.783) 2.183 3.850 ( 0.831 -1.984 0.720) 2.268 3.871 ( -0.153 -3.132 -1.177) 3.349 3.988 ( -1.023 0.268 -1.169) 1.577 3.991 ( -0.601 -0.005 -1.426) 1.548 4.216 ( 0.573 1.137 2.243) 2.579 4.239 ( 0.118 -0.961 1.491) 1.778 4.274 ( -0.349 1.058 -0.804) 1.374 4.285 ( -0.067 -0.089 -0.481) 0.493 4.350 ( 0.053 1.736 0.752) 1.892 4.373 ( 0.250 -0.515 -1.381) 1.495 4.426 ( 0.043 0.473 1.069) 1.170 4.439 ( -0.732 -0.704 0.032) 1.016 4.624 ( -1.332 0.941 1.681) 2.342 4.633 ( -1.120 0.230 2.091) 2.383 4.656 ( -0.753 -0.296 1.213) 1.458 4.663 ( -1.288 -0.661 1.212) 1.888 4.719 ( 1.120 0.885 -1.012) 1.750 4.740 ( 1.793 -1.034 -2.030) 2.899 4.779 ( 0.416 0.424 -0.444) 0.741 4.798 ( 0.487 -1.603 -1.754) 2.426 5.078 ( 0.145 1.055 0.572) 1.209 5.094 ( 0.071 -0.457 -0.744) 0.876 5.198 ( 0.041 0.053 0.445) 0.450 5.211 ( -0.234 -1.123 -0.596) 1.293 7.130 ( 0.126 1.668 0.197) 1.685 7.136 ( 0.005 1.326 -0.311) 1.362 7.156 ( 0.000 -0.472 0.182) 0.506 7.161 ( -0.123 -0.868 -0.222) 0.904 7.216 ( -0.773 0.243 0.368) 0.890 7.225 ( 1.095 -0.120 -0.385) 1.167 7.240 ( -0.760 -1.093 0.365) 1.380 7.248 ( 0.449 -1.408 -0.312) 1.510 7.796 ( -0.008 0.263 0.041) 0.266 7.799 ( 0.167 0.110 -0.306) 0.365 7.817 ( -0.082 -0.597 0.272) 0.661 7.821 ( -0.106 -0.816 -0.096) 0.829 8.014 ( 0.393 1.123 0.579) 1.323 8.020 ( -0.226 0.786 0.290) 0.867 8.030 ( -0.167 0.509 -0.331) 0.629 8.032 ( -0.050 0.471 -0.313) 0.568 8.110 ( -0.091 4.259 0.821) 4.338 8.127 ( -0.094 4.487 -0.640) 4.534 8.161 ( 0.345 -0.300 1.038) 1.134 8.179 ( -0.358 -0.296 -0.463) 0.656 8.288 ( 0.872 2.671 0.810) 2.924 8.305 ( -0.718 2.533 -0.599) 2.701 8.358 ( 0.407 -3.868 0.311) 3.901 8.366 ( -0.416 -3.595 -0.288) 3.631 8.464 ( 0.050 0.836 0.113) 0.846 8.467 ( 0.115 -0.427 -0.089) 0.452 8.492 ( -0.254 -1.838 0.751) 2.002 8.508 ( 0.173 -2.635 -0.654) 2.721 8.596 ( -0.112 2.843 2.026) 3.493 8.653 ( 0.460 3.527 -2.613) 4.414 8.659 ( -0.264 -2.667 2.189) 3.460 8.713 ( 0.310 -1.288 -2.163) 2.537 8.816 ( 0.624 -0.761 0.049) 0.986 8.816 ( 0.056 -0.226 0.042) 0.237 8.824 ( -0.970 -0.240 0.542) 1.137 8.839 ( -0.069 -0.821 -0.629) 1.037 9.147 ( 0.414 2.921 0.509) 2.994 9.161 ( -0.265 2.295 -0.652) 2.401 9.185 ( -0.962 2.583 0.739) 2.854 9.197 ( 0.996 1.595 -0.043) 1.881 9.261 ( -0.711 -0.622 0.601) 1.119 9.276 ( 0.459 -0.287 -0.671) 0.862 9.298 ( -0.063 -4.111 0.058) 4.112 9.308 ( 0.020 -4.040 -0.844) 4.127 9.421 ( 0.042 1.808 0.994) 2.063 9.431 ( 0.444 1.171 1.133) 1.689 9.451 ( -0.562 2.923 -0.902) 3.110 9.469 ( 0.177 1.433 -1.418) 2.023 ======================= Grid point 51 (26/28) ======================= q-point: ( 0.25 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 1.495 5.808 0.653) 6.033 0.887 ( 0.202 4.964 0.192) 4.972 0.936 ( 1.993 7.416 3.408) 8.402 0.953 ( 1.338 1.970 -2.188) 3.234 0.992 ( 0.044 -0.391 0.459) 0.604 1.071 ( 0.564 0.138 -0.294) 0.651 1.135 ( 0.392 -0.793 -1.742) 1.954 1.205 ( -0.618 -3.646 -1.941) 4.177 1.229 ( 1.128 6.616 1.365) 6.849 1.260 ( -1.460 -0.665 0.261) 1.625 1.273 ( -1.049 -1.609 -1.151) 2.239 1.304 ( -0.822 0.649 1.048) 1.482 1.369 ( -1.412 0.980 0.167) 1.727 1.390 ( 2.916 2.482 1.050) 3.971 1.423 ( -1.140 -2.658 0.686) 2.973 1.445 ( 0.502 1.083 -2.972) 3.203 1.452 ( 1.953 -0.973 0.909) 2.364 1.465 ( 0.144 2.222 2.112) 3.069 1.532 ( -3.090 0.698 1.270) 3.413 1.559 ( -0.206 -1.753 -2.104) 2.746 1.654 ( 3.714 3.011 -0.828) 4.852 1.702 ( 1.763 -0.086 -0.554) 1.849 1.709 ( 3.223 1.072 0.049) 3.397 1.738 ( 2.199 0.477 0.443) 2.293 1.766 ( 2.097 -1.492 0.254) 2.586 1.774 ( 0.824 -1.848 0.353) 2.054 1.790 ( 5.671 0.324 -1.585) 5.897 1.828 ( 1.353 0.869 1.040) 1.914 1.839 ( 2.474 -3.427 0.877) 4.317 1.891 ( 1.025 -4.236 -2.860) 5.213 1.925 ( 2.074 1.865 1.787) 3.313 1.952 ( 0.275 1.679 0.885) 1.918 1.955 ( -0.203 -0.819 1.053) 1.349 1.980 ( 0.207 -0.063 -1.081) 1.103 1.988 ( -0.986 0.091 -0.779) 1.260 2.009 ( 2.110 -2.408 1.699) 3.625 2.083 ( -1.937 2.513 1.556) 3.534 2.113 ( -3.534 1.809 0.533) 4.005 2.136 ( -1.734 -1.163 1.095) 2.358 2.146 ( -3.004 -0.340 2.264) 3.777 2.176 ( -1.634 -0.821 2.749) 3.301 2.191 ( -0.849 0.539 -0.632) 1.188 2.208 ( -0.826 0.079 -1.669) 1.864 2.229 ( -1.119 -1.783 0.783) 2.246 2.271 ( -4.095 1.763 -1.598) 4.736 2.320 ( 0.206 0.132 0.242) 0.344 2.321 ( -3.130 -0.540 -1.694) 3.600 2.340 ( -0.820 0.431 -0.471) 1.039 2.364 ( 0.939 -0.232 -1.999) 2.221 2.398 ( -1.306 -2.026 0.095) 2.412 2.431 ( 1.895 -1.507 -2.710) 3.634 2.447 ( 1.875 -1.985 -1.332) 3.038 2.458 ( -2.432 2.191 1.809) 3.740 2.492 ( -2.125 0.111 1.785) 2.778 2.527 ( -2.417 0.356 -1.919) 3.107 2.548 ( -3.435 -1.603 -0.460) 3.818 2.647 ( -0.500 3.417 -0.592) 3.504 2.670 ( -0.394 1.597 -0.990) 1.920 2.705 ( 1.810 -2.351 -1.135) 3.176 2.742 ( 1.023 -3.179 -1.310) 3.587 2.865 ( 0.283 0.979 0.119) 1.026 2.876 ( 0.721 -0.014 0.564) 0.915 2.969 ( -2.219 0.575 1.974) 3.025 3.006 ( -0.619 -3.021 -1.189) 3.305 3.039 ( -0.723 0.680 0.348) 1.052 3.060 ( -0.662 1.322 -0.561) 1.581 3.074 ( -1.440 -0.727 -0.342) 1.649 3.105 ( -0.931 -0.587 -0.409) 1.174 3.146 ( -1.476 2.272 -0.508) 2.756 3.152 ( -2.075 3.340 2.053) 4.436 3.166 ( 1.278 0.359 0.241) 1.349 3.209 ( -0.357 0.157 0.968) 1.044 3.234 ( 0.249 -0.130 -1.016) 1.055 3.241 ( -0.859 -0.450 -0.161) 0.983 3.265 ( 0.664 -1.390 -0.009) 1.540 3.297 ( -1.500 -2.433 1.924) 3.445 3.318 ( -0.534 1.906 -1.963) 2.788 3.324 ( -2.006 1.727 -0.520) 2.698 3.360 ( -0.214 -2.588 -1.656) 3.080 3.389 ( -0.076 -2.039 -0.498) 2.100 3.412 ( 1.442 1.328 3.083) 3.653 3.442 ( 0.023 -0.959 0.661) 1.165 3.467 ( -1.996 0.473 -0.224) 2.063 3.506 ( -0.320 -2.860 1.215) 3.123 3.559 ( 2.193 0.718 1.167) 2.586 3.594 ( 0.583 -1.559 0.291) 1.690 3.613 ( 1.887 2.078 -1.916) 3.399 3.644 ( 2.509 0.883 0.255) 2.672 3.676 ( 0.082 -0.547 -0.914) 1.069 3.678 ( 1.646 -0.912 -1.799) 2.603 3.709 ( 0.062 -0.112 0.614) 0.627 3.734 ( 1.211 -2.513 0.586) 2.851 3.784 ( -0.469 1.333 -0.094) 1.416 3.808 ( -1.156 -1.229 -2.415) 2.947 3.835 ( 0.776 -1.049 1.189) 1.765 3.857 ( 0.553 -1.705 -0.386) 1.834 3.868 ( 2.558 -1.357 0.886) 3.028 3.894 ( 1.698 -2.652 1.061) 3.323 3.978 ( 0.276 0.449 -0.770) 0.933 3.988 ( 0.336 -0.617 -0.462) 0.840 4.230 ( 0.696 0.785 1.977) 2.238 4.239 ( -0.161 -0.139 1.123) 1.143 4.264 ( -0.417 1.350 -1.238) 1.879 4.286 ( 0.201 -0.815 -0.613) 1.039 4.363 ( 1.188 1.852 0.737) 2.320 4.388 ( 1.360 -0.501 -1.209) 1.887 4.416 ( -1.013 -0.031 1.485) 1.798 4.422 ( -1.187 -0.366 0.459) 1.324 4.614 ( 0.085 0.743 0.702) 1.025 4.620 ( -0.233 0.168 1.225) 1.259 4.645 ( -0.477 -0.296 1.652) 1.745 4.649 ( 0.226 -0.596 0.188) 0.665 4.737 ( 0.635 1.142 -0.677) 1.471 4.759 ( 0.144 -0.902 -0.699) 1.150 4.779 ( -0.353 0.378 -0.563) 0.764 4.796 ( -0.685 -1.454 -1.678) 2.324 5.075 ( -0.425 0.969 0.429) 1.142 5.089 ( -0.454 -0.455 -0.936) 1.135 5.200 ( 0.138 -0.185 0.622) 0.663 5.209 ( 0.055 -0.987 -0.445) 1.084 7.133 ( 0.141 1.310 0.114) 1.322 7.139 ( 0.172 1.037 0.059) 1.053 7.152 ( -0.111 0.089 -0.407) 0.431 7.162 ( -0.104 -0.104 0.077) 0.166 7.204 ( -0.349 -0.396 -0.085) 0.535 7.220 ( -1.206 -1.501 0.416) 1.970 7.242 ( 0.717 -0.151 -0.255) 0.775 7.254 ( 0.048 -1.143 -0.055) 1.145 7.800 ( 0.422 0.102 -0.118) 0.450 7.806 ( 0.332 -0.334 -0.403) 0.620 7.820 ( 0.570 -0.293 0.399) 0.755 7.828 ( 0.657 -0.904 0.091) 1.121 8.020 ( 0.274 1.012 -0.149) 1.059 8.021 ( 0.318 0.894 0.349) 1.011 8.040 ( 0.808 0.276 -0.106) 0.861 8.041 ( 0.870 0.431 0.342) 1.029 8.103 ( -0.491 4.108 0.707) 4.197 8.116 ( -0.858 4.056 -0.409) 4.166 8.154 ( -0.916 0.083 0.958) 1.328 8.164 ( -0.799 0.302 -0.513) 0.996 8.307 ( 0.863 1.128 -0.429) 1.483 8.319 ( 1.600 1.050 0.561) 1.994 8.351 ( -0.440 -2.372 -0.063) 2.414 8.366 ( -0.593 -3.102 0.021) 3.158 8.463 ( 0.978 2.092 -0.051) 2.310 8.479 ( 1.387 1.345 0.115) 1.935 8.513 ( 1.767 -1.900 0.652) 2.675 8.533 ( 1.702 -2.995 -0.547) 3.488 8.576 ( -1.058 1.487 1.215) 2.192 8.610 ( -3.280 2.573 -1.380) 4.391 8.647 ( -2.051 -3.392 1.212) 4.145 8.687 ( -3.264 -3.151 -1.613) 4.815 8.825 ( 1.564 1.300 0.374) 2.068 8.832 ( 1.667 1.272 0.265) 2.114 8.845 ( 1.684 -0.545 -0.022) 1.770 8.860 ( 1.362 -0.591 -0.667) 1.627 9.146 ( -0.584 2.681 0.235) 2.754 9.156 ( -0.490 2.127 -0.241) 2.196 9.174 ( -0.054 2.092 0.440) 2.138 9.201 ( -0.571 0.368 0.056) 0.681 9.269 ( 1.750 0.864 -0.021) 1.952 9.279 ( 0.924 -0.191 -0.150) 0.956 9.313 ( 1.160 -3.409 0.213) 3.607 9.329 ( 1.675 -4.010 -0.690) 4.401 9.399 ( -2.093 2.581 0.590) 3.375 9.417 ( -2.255 3.388 0.074) 4.070 9.429 ( -1.217 0.693 -0.084) 1.403 9.458 ( -1.327 0.350 -0.979) 1.686 ======================= Grid point 52 (27/28) ======================= q-point: (-0.50 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -0.849 3.974 -0.759) 4.134 0.861 ( -2.065 4.420 -0.899) 4.960 0.956 ( 2.112 4.998 0.715) 5.473 0.966 ( -0.024 5.242 0.180) 5.245 1.067 ( 5.852 1.164 1.752) 6.218 1.093 ( 0.802 -1.137 -0.306) 1.425 1.140 ( -0.887 -0.531 -3.094) 3.262 1.154 ( -3.863 -0.221 -3.676) 5.337 1.223 ( -0.454 2.608 3.341) 4.263 1.252 ( -1.147 -2.052 1.270) 2.672 1.271 ( 0.417 4.340 -1.302) 4.550 1.312 ( 2.691 -1.022 -1.930) 3.465 1.347 ( -0.262 0.001 2.362) 2.376 1.374 ( -2.490 -0.856 1.413) 2.988 1.406 ( -0.987 3.820 1.622) 4.266 1.449 ( -2.148 0.522 0.516) 2.270 1.457 ( 0.623 0.153 1.054) 1.234 1.487 ( -0.881 -3.380 -0.181) 3.498 1.509 ( 1.782 0.436 -0.243) 1.851 1.557 ( 0.218 -1.235 -2.324) 2.641 1.692 ( 0.242 1.745 0.261) 1.781 1.712 ( 0.016 0.571 -1.692) 1.786 1.758 ( 0.045 1.354 1.371) 1.928 1.770 ( -0.943 0.210 1.073) 1.444 1.791 ( 1.502 -1.346 0.823) 2.178 1.809 ( 1.605 -1.435 -1.098) 2.417 1.837 ( -1.788 -1.343 1.092) 2.488 1.859 ( -1.082 -1.879 -0.170) 2.175 1.892 ( 1.027 -0.614 -1.824) 2.182 1.902 ( 0.422 -0.154 -1.650) 1.710 1.935 ( -2.406 0.544 1.485) 2.880 1.946 ( 4.136 -2.709 0.132) 4.946 1.952 ( 1.844 -1.194 0.908) 2.377 1.971 ( -3.052 2.150 -0.276) 3.743 2.006 ( -0.218 0.574 2.299) 2.380 2.028 ( 0.954 0.783 0.870) 1.509 2.047 ( -3.902 2.323 1.263) 4.714 2.088 ( 0.366 3.690 -0.029) 3.708 2.107 ( 1.809 -0.252 0.652) 1.940 2.120 ( 1.202 -0.798 -0.260) 1.466 2.150 ( 1.357 -1.598 2.484) 3.250 2.160 ( -1.049 -3.008 1.179) 3.397 2.185 ( 1.423 0.860 -0.639) 1.781 2.200 ( -0.758 -1.005 -1.070) 1.652 2.281 ( -1.160 0.803 1.083) 1.778 2.293 ( 3.368 -1.957 1.675) 4.241 2.313 ( -1.301 -0.100 -1.213) 1.781 2.334 ( -1.901 -1.146 -0.162) 2.226 2.357 ( 2.216 0.716 0.156) 2.334 2.392 ( -0.129 -2.480 -1.669) 2.992 2.427 ( -2.114 1.241 2.026) 3.180 2.439 ( -2.245 -0.274 0.102) 2.264 2.456 ( 0.810 0.373 -2.637) 2.784 2.481 ( 0.940 -1.096 -1.193) 1.873 2.513 ( -0.222 0.146 -1.533) 1.556 2.518 ( 1.554 -0.186 -3.637) 3.959 2.639 ( -0.097 3.908 -1.037) 4.044 2.650 ( -1.041 3.316 -1.786) 3.907 2.716 ( -0.269 -3.454 0.418) 3.490 2.737 ( -1.593 -2.683 -0.605) 3.178 2.862 ( 0.015 1.785 0.349) 1.819 2.877 ( 1.636 0.784 -0.546) 1.895 2.952 ( -0.346 -0.651 1.358) 1.545 3.000 ( -0.779 -4.719 -2.012) 5.189 3.039 ( -0.584 0.682 0.058) 0.900 3.056 ( 0.907 -0.314 -1.475) 1.760 3.086 ( 3.061 1.776 -0.850) 3.640 3.092 ( -0.782 1.286 -0.622) 1.628 3.128 ( 1.527 1.571 -0.675) 2.292 3.141 ( -0.105 0.906 -0.056) 0.914 3.190 ( -0.063 0.585 1.805) 1.899 3.205 ( -0.474 -1.152 1.813) 2.200 3.214 ( -0.293 2.231 0.500) 2.305 3.242 ( -1.038 -1.189 -0.009) 1.579 3.267 ( -0.227 -0.673 0.571) 0.911 3.271 ( -0.778 -0.284 1.298) 1.540 3.300 ( -0.408 1.888 -1.764) 2.616 3.320 ( 0.446 -0.655 -1.248) 1.478 3.361 ( 0.921 -2.909 -0.850) 3.168 3.390 ( 0.173 -3.983 -2.427) 4.667 3.417 ( -0.432 1.053 2.701) 2.931 3.447 ( -0.364 2.263 0.351) 2.319 3.465 ( 1.843 -2.166 1.190) 3.083 3.491 ( -0.656 -1.550 0.058) 1.684 3.596 ( -0.068 1.102 1.967) 2.255 3.606 ( 1.833 -0.120 2.034) 2.741 3.640 ( 0.129 -0.467 -0.836) 0.966 3.662 ( -0.103 -1.197 -1.405) 1.848 3.684 ( 0.543 1.266 0.046) 1.378 3.692 ( -0.504 0.905 -0.657) 1.227 3.703 ( -0.414 0.111 0.369) 0.566 3.733 ( -0.982 -1.743 0.460) 2.053 3.775 ( -0.896 -0.218 -1.261) 1.563 3.778 ( -1.220 -0.657 -1.009) 1.714 3.838 ( -0.442 -1.241 1.308) 1.856 3.843 ( -1.243 -2.797 0.190) 3.066 3.889 ( -1.213 -0.489 2.285) 2.633 3.914 ( 0.302 -2.257 0.710) 2.385 4.001 ( 1.574 -0.356 -0.712) 1.764 4.002 ( 0.842 -0.405 -0.788) 1.222 4.226 ( -0.936 0.723 1.026) 1.566 4.236 ( -0.117 -0.188 0.989) 1.013 4.268 ( 0.555 1.391 -0.494) 1.577 4.289 ( -0.000 -0.526 -1.070) 1.192 4.381 ( -0.057 1.766 1.616) 2.395 4.396 ( 0.036 0.687 0.905) 1.136 4.398 ( -1.216 -0.138 -0.162) 1.234 4.421 ( 1.548 -1.414 -0.483) 2.152 4.625 ( 0.968 0.282 -0.584) 1.165 4.631 ( 1.897 -0.355 -0.733) 2.065 4.648 ( 0.554 0.512 -0.398) 0.853 4.663 ( 0.968 -0.928 -1.168) 1.778 4.736 ( -0.982 0.436 1.684) 1.998 4.745 ( -1.461 -0.423 1.454) 2.104 4.770 ( -0.597 0.420 -0.575) 0.929 4.781 ( -0.574 -0.667 -1.136) 1.437 5.069 ( -0.134 0.872 0.360) 0.953 5.084 ( -0.056 -0.597 -0.931) 1.108 5.201 ( -0.042 -0.081 0.570) 0.577 5.212 ( 0.221 -1.073 -0.324) 1.142 7.135 ( -0.266 0.557 0.224) 0.656 7.139 ( 0.436 0.358 -0.009) 0.564 7.152 ( -0.795 1.230 0.117) 1.469 7.159 ( 0.596 1.089 -0.399) 1.304 7.202 ( -0.532 -1.338 0.216) 1.456 7.209 ( 0.808 -1.559 -0.381) 1.797 7.248 ( -0.387 -0.473 0.238) 0.656 7.252 ( 0.123 -0.845 -0.140) 0.865 7.805 ( 0.004 -0.172 -0.069) 0.186 7.807 ( -0.191 -0.334 -0.262) 0.466 7.830 ( 0.260 -0.443 0.361) 0.628 7.835 ( -0.036 -0.854 -0.044) 0.855 8.022 ( -0.273 1.171 0.172) 1.214 8.025 ( 0.199 0.788 -0.164) 0.829 8.047 ( -0.246 0.575 0.561) 0.840 8.052 ( 0.328 0.096 0.029) 0.342 8.098 ( -0.019 3.615 0.561) 3.658 8.110 ( 0.241 3.571 -0.511) 3.615 8.142 ( -0.239 0.551 0.949) 1.123 8.158 ( 0.183 0.220 -0.473) 0.553 8.326 ( -0.964 -0.380 0.142) 1.046 8.327 ( 1.137 -0.894 0.072) 1.448 8.347 ( -0.717 -0.457 0.042) 0.852 8.350 ( 0.312 -1.135 -0.182) 1.191 8.497 ( -1.129 2.282 0.729) 2.648 8.505 ( 0.616 2.050 0.617) 2.228 8.516 ( 2.029 2.280 -0.649) 3.120 8.526 ( -1.339 2.640 -1.005) 3.126 8.590 ( 1.646 -3.082 1.197) 3.693 8.598 ( -2.124 -4.017 0.592) 4.582 8.612 ( -0.177 -3.681 -0.363) 3.703 8.627 ( 0.362 -3.697 -1.281) 3.929 8.845 ( -0.291 1.125 1.038) 1.558 8.848 ( -0.229 0.402 0.814) 0.936 8.868 ( 0.486 0.662 -0.810) 1.154 8.872 ( 0.174 0.952 -1.182) 1.527 9.138 ( -0.149 2.582 0.480) 2.630 9.149 ( 0.130 1.552 -0.367) 1.600 9.179 ( 0.508 1.510 0.509) 1.672 9.189 ( -0.579 0.613 -0.257) 0.881 9.292 ( -0.086 -0.021 0.475) 0.483 9.309 ( 0.598 0.040 -0.855) 1.044 9.327 ( 0.131 -2.923 0.564) 2.980 9.341 ( -0.175 -1.790 -0.344) 1.832 9.372 ( -0.441 2.928 0.001) 2.961 9.383 ( -0.237 3.917 -0.775) 4.000 9.419 ( 0.555 -0.385 0.729) 0.994 9.438 ( -0.234 -0.644 -0.795) 1.050 ======================= Grid point 54 (28/28) ======================= q-point: (-0.25 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 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 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( -0.790 5.102 1.531) 5.385 0.847 ( -0.963 2.477 2.072) 3.371 0.943 ( -2.075 7.792 -0.098) 8.064 1.015 ( 3.624 4.077 -1.718) 5.719 1.051 ( -4.369 3.188 1.233) 5.547 1.059 ( -4.462 1.448 -4.374) 6.414 1.139 ( 1.755 -2.447 -2.246) 3.757 1.161 ( 1.215 -4.314 1.583) 4.753 1.228 ( 0.978 0.572 1.654) 2.005 1.262 ( 1.417 -0.560 -0.919) 1.779 1.281 ( 1.532 5.117 -1.317) 5.502 1.335 ( -2.074 2.266 -0.381) 3.096 1.354 ( 0.402 0.262 1.938) 1.997 1.357 ( 0.912 2.392 0.667) 2.645 1.394 ( -0.568 -1.042 1.893) 2.235 1.423 ( -0.197 -2.209 0.647) 2.311 1.441 ( -0.553 -0.595 2.642) 2.764 1.465 ( -1.057 -2.460 0.327) 2.698 1.540 ( 1.238 2.011 -1.249) 2.672 1.567 ( 0.356 0.066 -1.321) 1.370 1.663 ( -3.252 2.396 -0.124) 4.041 1.690 ( -1.136 1.071 0.898) 1.801 1.716 ( -3.424 0.734 -1.285) 3.730 1.740 ( -3.710 -0.767 0.492) 3.820 1.765 ( -0.831 -0.629 0.624) 1.214 1.780 ( -2.624 -1.547 -1.133) 3.250 1.799 ( -2.243 -0.123 -0.309) 2.267 1.823 ( -2.751 -3.600 -0.306) 4.541 1.856 ( -3.862 -1.825 -1.206) 4.438 1.872 ( -1.635 -2.502 -1.046) 3.166 1.926 ( -0.933 1.713 1.823) 2.670 1.940 ( 0.922 0.305 1.425) 1.724 1.971 ( -1.494 -0.153 -0.283) 1.528 1.977 ( -0.252 1.308 0.912) 1.614 1.982 ( -0.517 -0.332 -0.419) 0.743 2.045 ( 2.063 -3.016 -0.665) 3.714 2.072 ( 3.767 1.553 1.090) 4.218 2.108 ( 1.191 -0.526 2.203) 2.559 2.129 ( 3.594 1.682 1.097) 4.117 2.157 ( -0.992 4.310 1.005) 4.536 2.186 ( 2.313 -2.657 0.888) 3.633 2.211 ( 2.101 0.705 -1.945) 2.949 2.231 ( 3.192 -0.882 -1.030) 3.468 2.251 ( -0.140 3.118 3.157) 4.439 2.266 ( 3.950 -2.040 -1.035) 4.565 2.290 ( 0.666 -0.006 -3.378) 3.443 2.325 ( 0.846 -0.685 -0.352) 1.145 2.337 ( -0.215 -2.519 0.326) 2.550 2.347 ( -1.946 0.330 -1.670) 2.586 2.384 ( -0.558 -1.442 -1.260) 1.994 2.403 ( -0.755 0.676 0.193) 1.032 2.443 ( 0.777 -0.226 0.391) 0.898 2.463 ( 3.273 -0.279 0.160) 3.289 2.507 ( 2.232 -1.808 1.233) 3.126 2.553 ( 3.596 1.848 -2.835) 4.938 2.565 ( 2.737 0.083 -2.034) 3.411 2.644 ( 0.053 2.815 -0.110) 2.818 2.651 ( 0.854 0.599 -0.137) 1.052 2.694 ( -2.808 -1.910 -0.389) 3.418 2.708 ( -0.670 -3.468 0.737) 3.608 2.862 ( -0.613 1.562 0.085) 1.681 2.892 ( -1.622 -0.805 -0.658) 1.926 2.966 ( 2.072 0.157 2.747) 3.444 3.006 ( 1.717 -3.894 -0.746) 4.321 3.035 ( 0.928 2.224 0.442) 2.450 3.070 ( 0.289 -0.424 -0.745) 0.905 3.092 ( 1.264 0.713 -2.517) 2.905 3.123 ( 0.164 -0.872 -0.508) 1.023 3.150 ( -0.148 1.656 -0.330) 1.695 3.165 ( -0.419 0.812 -0.914) 1.292 3.177 ( -0.136 1.479 1.113) 1.855 3.194 ( 1.831 1.223 0.664) 2.300 3.222 ( 1.303 -1.053 -0.397) 1.722 3.229 ( 0.712 -2.904 0.571) 3.044 3.266 ( 1.483 1.633 1.621) 2.738 3.282 ( 0.269 3.359 -0.882) 3.484 3.313 ( 1.906 -1.074 -0.393) 2.223 3.335 ( 1.037 1.051 -0.549) 1.575 3.377 ( -0.170 -3.236 -1.811) 3.712 3.397 ( 1.001 -4.405 -1.052) 4.638 3.419 ( -0.272 2.364 3.351) 4.110 3.439 ( -0.779 1.991 0.783) 2.277 3.471 ( 0.680 -0.521 -0.064) 0.859 3.504 ( 0.582 -4.190 1.535) 4.500 3.573 ( -2.220 1.153 -0.054) 2.502 3.609 ( -1.358 0.583 -1.102) 1.844 3.620 ( -3.704 0.334 -2.193) 4.317 3.629 ( -0.466 0.275 0.401) 0.673 3.662 ( -3.154 0.995 -1.299) 3.553 3.692 ( -0.860 -1.854 -1.806) 2.727 3.704 ( 0.674 -0.591 2.063) 2.249 3.725 ( 0.657 -1.570 0.383) 1.745 3.752 ( -0.314 1.327 0.794) 1.578 3.786 ( 1.014 -1.537 0.824) 2.017 3.828 ( -0.067 -2.146 0.838) 2.305 3.829 ( -0.679 -2.126 2.500) 3.351 3.854 ( -1.699 0.140 0.503) 1.778 3.897 ( -1.887 -2.886 0.268) 3.458 4.003 ( -0.626 0.227 -1.734) 1.857 4.008 ( -0.776 -0.369 -1.330) 1.583 4.213 ( -0.308 1.102 1.640) 2.000 4.236 ( 0.132 -1.047 1.501) 1.835 4.274 ( 0.174 1.249 -0.660) 1.424 4.287 ( -0.117 -0.010 -0.642) 0.652 4.361 ( -1.197 1.520 1.119) 2.235 4.379 ( -0.786 -0.349 -0.823) 1.190 4.415 ( 1.113 1.091 0.710) 1.713 4.442 ( 0.580 -1.375 -0.160) 1.501 4.646 ( 0.533 1.089 -1.735) 2.117 4.649 ( -0.595 0.555 0.747) 1.105 4.662 ( -0.451 -0.481 -0.105) 0.668 4.671 ( 1.134 -1.538 -0.610) 2.006 4.714 ( -0.610 0.244 0.982) 1.181 4.720 ( -0.771 -0.319 1.387) 1.618 4.768 ( 0.522 0.527 -0.137) 0.754 4.784 ( 0.803 -1.025 -1.210) 1.777 5.072 ( 0.406 0.968 0.502) 1.164 5.088 ( 0.452 -0.597 -0.747) 1.058 5.199 ( -0.146 0.153 0.389) 0.443 5.214 ( -0.034 -1.210 -0.455) 1.293 7.131 ( -0.186 1.171 0.178) 1.199 7.139 ( -0.387 1.197 0.088) 1.261 7.151 ( 0.545 -0.073 -0.289) 0.621 7.164 ( -0.036 -0.044 -0.088) 0.104 7.205 ( 0.846 -0.352 -0.195) 0.937 7.223 ( 0.351 -1.378 0.320) 1.458 7.239 ( -0.182 -0.182 -0.179) 0.313 7.252 ( -0.258 -1.197 0.050) 1.226 7.800 ( -0.396 0.038 -0.072) 0.404 7.802 ( -0.335 -0.145 -0.106) 0.380 7.824 ( -0.692 -0.479 0.076) 0.845 7.829 ( -0.565 -0.877 0.030) 1.044 8.014 ( -0.429 1.416 0.292) 1.508 8.025 ( -0.238 0.375 -0.007) 0.444 8.038 ( -0.596 0.700 0.165) 0.934 8.046 ( -0.975 0.109 -0.052) 0.982 8.104 ( 0.606 3.881 0.592) 3.972 8.120 ( 0.701 4.248 -0.614) 4.349 8.147 ( 0.801 0.292 0.905) 1.243 8.169 ( 0.968 0.138 -0.338) 1.035 8.298 ( -1.524 1.589 0.215) 2.212 8.327 ( -1.310 1.383 0.001) 1.905 8.349 ( 0.717 -3.581 0.010) 3.652 8.365 ( 0.766 -2.620 0.118) 2.732 8.464 ( -0.823 1.860 -0.151) 2.039 8.479 ( -1.604 2.054 0.153) 2.611 8.515 ( -1.867 -2.621 0.762) 3.307 8.533 ( -2.009 -2.689 -0.695) 3.428 8.575 ( 1.536 1.814 1.231) 2.677 8.612 ( 3.048 2.803 -1.610) 4.443 8.642 ( 2.261 -3.728 1.637) 4.657 8.685 ( 2.954 -3.441 -1.437) 4.757 8.822 ( -1.469 1.045 0.413) 1.849 8.828 ( -1.466 0.457 0.335) 1.572 8.855 ( -1.711 -0.046 -0.170) 1.720 8.862 ( -1.424 -0.027 -0.897) 1.684 9.140 ( 0.304 2.627 0.378) 2.671 9.159 ( 0.606 1.666 -0.216) 1.786 9.184 ( 0.211 1.418 -0.188) 1.446 9.192 ( 0.506 1.870 0.597) 2.027 9.271 ( -0.991 0.312 -0.198) 1.058 9.282 ( -1.755 0.096 -0.207) 1.770 9.314 ( -1.127 -3.729 0.183) 3.900 9.329 ( -1.785 -3.819 -0.758) 4.283 9.397 ( 2.365 2.921 0.871) 3.858 9.407 ( 2.005 2.416 0.136) 3.143 9.442 ( 1.351 1.214 0.076) 1.818 9.454 ( 1.391 0.517 -1.252) 1.942 =================== 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 3/14112 10.0 24.431 23.150 23.218 0.000 -0.552 0.000 3/14112 20.0 4.991 4.785 4.414 0.000 -0.046 0.000 3/14112 30.0 2.336 2.245 1.926 0.000 -0.018 0.000 3/14112 40.0 1.456 1.407 1.159 0.000 -0.012 0.000 3/14112 50.0 1.048 1.019 0.819 0.000 -0.009 0.000 3/14112 60.0 0.819 0.802 0.634 0.000 -0.008 0.000 3/14112 70.0 0.675 0.666 0.519 0.000 -0.007 0.000 3/14112 80.0 0.576 0.574 0.441 0.000 -0.006 0.000 3/14112 90.0 0.503 0.507 0.384 0.000 -0.006 0.000 3/14112 100.0 0.448 0.456 0.341 0.000 -0.005 0.000 3/14112 110.0 0.405 0.416 0.307 0.000 -0.005 0.000 3/14112 120.0 0.369 0.384 0.279 0.000 -0.004 0.000 3/14112 130.0 0.340 0.356 0.256 0.000 -0.004 0.000 3/14112 140.0 0.315 0.333 0.237 0.000 -0.004 0.000 3/14112 150.0 0.294 0.313 0.220 0.000 -0.004 0.000 3/14112 160.0 0.275 0.295 0.206 0.000 -0.004 0.000 3/14112 170.0 0.259 0.279 0.194 0.000 -0.003 0.000 3/14112 180.0 0.244 0.265 0.183 0.000 -0.003 0.000 3/14112 190.0 0.231 0.252 0.173 0.000 -0.003 0.000 3/14112 200.0 0.220 0.241 0.164 0.000 -0.003 0.000 3/14112 210.0 0.209 0.230 0.156 0.000 -0.003 0.000 3/14112 220.0 0.200 0.220 0.149 0.000 -0.003 0.000 3/14112 230.0 0.191 0.211 0.142 0.000 -0.003 0.000 3/14112 240.0 0.183 0.203 0.136 0.000 -0.002 0.000 3/14112 250.0 0.176 0.196 0.131 0.000 -0.002 0.000 3/14112 260.0 0.169 0.188 0.126 0.000 -0.002 0.000 3/14112 270.0 0.163 0.182 0.121 0.000 -0.002 0.000 3/14112 280.0 0.157 0.176 0.117 0.000 -0.002 0.000 3/14112 290.0 0.152 0.170 0.112 0.000 -0.002 0.000 3/14112 300.0 0.147 0.165 0.109 0.000 -0.002 0.000 3/14112 310.0 0.142 0.160 0.105 0.000 -0.002 0.000 3/14112 320.0 0.138 0.155 0.102 0.000 -0.002 0.000 3/14112 330.0 0.134 0.150 0.099 0.000 -0.002 0.000 3/14112 340.0 0.130 0.146 0.096 0.000 -0.002 0.000 3/14112 350.0 0.126 0.142 0.093 0.000 -0.002 0.000 3/14112 360.0 0.122 0.138 0.090 0.000 -0.002 0.000 3/14112 370.0 0.119 0.135 0.088 0.000 -0.002 0.000 3/14112 380.0 0.116 0.131 0.086 0.000 -0.002 0.000 3/14112 390.0 0.113 0.128 0.084 0.000 -0.002 0.000 3/14112 400.0 0.110 0.125 0.081 0.000 -0.001 0.000 3/14112 410.0 0.108 0.122 0.079 0.000 -0.001 0.000 3/14112 420.0 0.105 0.119 0.078 0.000 -0.001 0.000 3/14112 430.0 0.103 0.116 0.076 0.000 -0.001 0.000 3/14112 440.0 0.100 0.114 0.074 0.000 -0.001 0.000 3/14112 450.0 0.098 0.111 0.072 0.000 -0.001 0.000 3/14112 460.0 0.096 0.109 0.071 0.000 -0.001 0.000 3/14112 470.0 0.094 0.107 0.069 0.000 -0.001 0.000 3/14112 480.0 0.092 0.105 0.068 0.000 -0.001 0.000 3/14112 490.0 0.090 0.102 0.066 0.000 -0.001 0.000 3/14112 500.0 0.088 0.100 0.065 0.000 -0.001 0.000 3/14112 510.0 0.087 0.099 0.064 0.000 -0.001 0.000 3/14112 520.0 0.085 0.097 0.063 0.000 -0.001 0.000 3/14112 530.0 0.083 0.095 0.061 0.000 -0.001 0.000 3/14112 540.0 0.082 0.093 0.060 0.000 -0.001 0.000 3/14112 550.0 0.080 0.092 0.059 0.000 -0.001 0.000 3/14112 560.0 0.079 0.090 0.058 0.000 -0.001 0.000 3/14112 570.0 0.077 0.088 0.057 0.000 -0.001 0.000 3/14112 580.0 0.076 0.087 0.056 0.000 -0.001 0.000 3/14112 590.0 0.075 0.085 0.055 0.000 -0.001 0.000 3/14112 600.0 0.074 0.084 0.054 0.000 -0.001 0.000 3/14112 610.0 0.072 0.083 0.053 0.000 -0.001 0.000 3/14112 620.0 0.071 0.081 0.052 0.000 -0.001 0.000 3/14112 630.0 0.070 0.080 0.052 0.000 -0.001 0.000 3/14112 640.0 0.069 0.079 0.051 0.000 -0.001 0.000 3/14112 650.0 0.068 0.078 0.050 0.000 -0.001 0.000 3/14112 660.0 0.067 0.076 0.049 0.000 -0.001 0.000 3/14112 670.0 0.066 0.075 0.049 0.000 -0.001 0.000 3/14112 680.0 0.065 0.074 0.048 0.000 -0.001 0.000 3/14112 690.0 0.064 0.073 0.047 0.000 -0.001 0.000 3/14112 700.0 0.063 0.072 0.046 0.000 -0.001 0.000 3/14112 710.0 0.062 0.071 0.046 0.000 -0.001 0.000 3/14112 720.0 0.061 0.070 0.045 0.000 -0.001 0.000 3/14112 730.0 0.061 0.069 0.045 0.000 -0.001 0.000 3/14112 740.0 0.060 0.068 0.044 0.000 -0.001 0.000 3/14112 750.0 0.059 0.067 0.043 0.000 -0.001 0.000 3/14112 760.0 0.058 0.067 0.043 0.000 -0.001 0.000 3/14112 770.0 0.057 0.066 0.042 0.000 -0.001 0.000 3/14112 780.0 0.057 0.065 0.042 0.000 -0.001 0.000 3/14112 790.0 0.056 0.064 0.041 0.000 -0.001 0.000 3/14112 800.0 0.055 0.063 0.041 0.000 -0.001 0.000 3/14112 810.0 0.055 0.062 0.040 0.000 -0.001 0.000 3/14112 820.0 0.054 0.062 0.040 0.000 -0.001 0.000 3/14112 830.0 0.053 0.061 0.039 0.000 -0.001 0.000 3/14112 840.0 0.053 0.060 0.039 0.000 -0.001 0.000 3/14112 850.0 0.052 0.060 0.038 0.000 -0.001 0.000 3/14112 860.0 0.051 0.059 0.038 0.000 -0.001 0.000 3/14112 870.0 0.051 0.058 0.037 0.000 -0.001 0.000 3/14112 880.0 0.050 0.058 0.037 0.000 -0.001 0.000 3/14112 890.0 0.050 0.057 0.037 0.000 -0.001 0.000 3/14112 900.0 0.049 0.056 0.036 0.000 -0.001 0.000 3/14112 910.0 0.049 0.056 0.036 0.000 -0.001 0.000 3/14112 920.0 0.048 0.055 0.035 0.000 -0.001 0.000 3/14112 930.0 0.048 0.054 0.035 0.000 -0.001 0.000 3/14112 940.0 0.047 0.054 0.035 0.000 -0.001 0.000 3/14112 950.0 0.047 0.053 0.034 0.000 -0.001 0.000 3/14112 960.0 0.046 0.053 0.034 0.000 -0.001 0.000 3/14112 970.0 0.046 0.052 0.034 0.000 -0.001 0.000 3/14112 980.0 0.045 0.052 0.033 0.000 -0.001 0.000 3/14112 990.0 0.045 0.051 0.033 0.000 -0.001 0.000 3/14112 1000.0 0.044 0.051 0.033 0.000 -0.001 0.000 3/14112 Thermal conductivity related properties were written into "kappa-m473.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:43:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|