----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 22:45:04]------------------------- 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 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ima2 (46) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.721511500000000 8.925543080000001 4.219009110000000 b 4.721511500000000 -8.925543080000001 4.219009110000000 c 4.721511500000000 8.925543080000001 -4.219009110000000 Atomic positions (fractional): *1 Ba 0.49938431781552 0.99938431781552 0.50000000000000 137.327 *2 Ba 0.00008878499922 0.08093361479775 0.41915517020147 137.327 3 Ba 0.66177844459629 0.58093361479775 0.58084482979853 137.327 4 Ba 0.49938431781552 0.49938431781552 0.00000000000000 137.327 *5 Na 0.00243589866530 0.00243589866530 0.00000000000000 22.990 6 Na 0.00243589866530 0.50243589866530 0.50000000000000 22.990 *7 Na 0.27656353796969 0.96809287425268 0.23996881125403 22.990 8 Na 0.72812406299865 0.46809287425268 0.19152933628299 22.990 *9 Na 0.04484532802662 0.42160683235057 0.12323849567605 22.990 10 Na 0.29836833667453 0.92160683235057 0.87676150432395 22.990 11 Na 0.72812406299865 0.03659472671566 0.76003118874597 22.990 12 Na 0.27656353796969 0.53659472671566 0.80847066371701 22.990 *13 Si 0.57580847125673 0.69150474754336 0.38430372371336 28.085 *14 Si 0.36276761170825 0.32311818947760 0.27903840705330 28.085 15 Si 0.04407978242430 0.82311818947760 0.46035057776935 28.085 16 Si 0.04407978242430 0.08372920465495 0.72096159294670 28.085 *17 Si 0.67185053867091 0.19120522874522 0.24028176487386 28.085 *18 Si 0.26910274424641 0.47425141436161 0.29485132988480 28.085 *19 Si 0.75346630196102 0.02807401754557 0.22539228441545 28.085 *20 Si 0.45437867041604 0.82162966927717 0.13274900113886 28.085 21 Si 0.17940008447681 0.97425141436161 0.70514867011520 28.085 22 Si 0.80268173313012 0.52807401754557 0.77460771558455 28.085 23 Si 0.68888066813831 0.32162966927717 0.86725099886114 28.085 24 Si 0.67185053867091 0.93156877379705 0.98064530992569 28.085 25 Si 0.95092346387135 0.43156877379705 0.75971823512614 28.085 26 Si 0.36276761170825 0.58372920465495 0.53964942223065 28.085 27 Si 0.95092346387135 0.69120522874522 0.01935469007431 28.085 28 Si 0.30720102383000 0.19150474754336 0.61569627628664 28.085 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.443023000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.851086160000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.438018220000000 Atomic positions (fractional): *1 Ba 0.50000000000000 0.00000000000000 0.49938431781552 137.327 > 1 *2 Ba 0.25000000000000 0.16915517020147 0.83093361479775 137.327 > 2 3 Ba 0.25000000000000 0.33084482979853 0.33093361479775 137.327 > 3 4 Ba 0.00000000000000 0.00000000000000 0.49938431781552 137.327 > 4 5 Ba 0.00000000000000 0.50000000000000 0.99938431781552 137.327 > 1 6 Ba 0.75000000000000 0.66915517020147 0.33093361479775 137.327 > 2 7 Ba 0.75000000000000 0.83084482979853 0.83093361479775 137.327 > 3 8 Ba 0.50000000000000 0.50000000000000 0.99938431781552 137.327 > 4 *9 Na 0.00000000000000 0.00000000000000 0.00243589866530 22.990 > 5 10 Na 0.50000000000000 0.00000000000000 0.00243589866530 22.990 > 6 *11 Na 0.96574907376851 0.27421973748552 0.00234380048417 22.990 > 7 12 Na 0.96574907376851 0.22578026251448 0.50234380048417 22.990 > 8 *13 Na 0.75000000000000 0.37323849567605 0.67160683235057 22.990 > 9 14 Na 0.75000000000000 0.12676150432395 0.17160683235057 22.990 > 10 15 Na 0.53425092623149 0.22578026251448 0.50234380048417 22.990 > 11 16 Na 0.53425092623149 0.27421973748552 0.00234380048417 22.990 > 12 17 Na 0.50000000000000 0.50000000000000 0.50243589866530 22.990 > 5 18 Na 0.00000000000000 0.50000000000000 0.50243589866530 22.990 > 6 19 Na 0.46574907376851 0.77421973748552 0.50234380048417 22.990 > 7 20 Na 0.46574907376851 0.72578026251448 0.00234380048417 22.990 > 8 21 Na 0.25000000000000 0.87323849567604 0.17160683235057 22.990 > 9 22 Na 0.25000000000000 0.62676150432396 0.67160683235057 22.990 > 10 23 Na 0.03425092623149 0.72578026251448 0.00234380048417 22.990 > 11 24 Na 0.03425092623149 0.77421973748552 0.50234380048417 22.990 > 12 *25 Si 0.25000000000000 0.13430372371336 0.44150474754336 28.085 > 13 *26 Si 0.11969449241132 0.15934391464198 0.20342369706627 28.085 > 14 27 Si 0.11969449241132 0.34065608535802 0.70342369706628 28.085 > 15 28 Si 0.38030550758868 0.34065608535802 0.70342369706628 28.085 > 16 *29 Si 0.87981822747409 0.36046353739978 0.31138700127113 28.085 > 17 *30 Si 0.25000000000000 0.04485132988480 0.22425141436161 28.085 > 18 *31 Si 0.75000000000000 0.47539228441545 0.27807401754557 28.085 > 19 *32 Si 0.75000000000000 0.38274900113886 0.07162966927717 28.085 > 20 33 Si 0.25000000000000 0.45514867011520 0.72425141436161 28.085 > 21 34 Si 0.75000000000000 0.02460771558455 0.77807401754557 28.085 > 22 35 Si 0.75000000000000 0.11725099886114 0.57162966927717 28.085 > 23 36 Si 0.62018177252591 0.36046353739978 0.31138700127113 28.085 > 24 37 Si 0.62018177252591 0.13953646260022 0.81138700127113 28.085 > 25 38 Si 0.38030550758868 0.15934391464198 0.20342369706627 28.085 > 26 39 Si 0.87981822747409 0.13953646260022 0.81138700127113 28.085 > 27 40 Si 0.25000000000000 0.36569627628664 0.94150474754336 28.085 > 28 41 Si 0.75000000000000 0.63430372371336 0.94150474754336 28.085 > 13 42 Si 0.61969449241132 0.65934391464197 0.70342369706628 28.085 > 14 43 Si 0.61969449241132 0.84065608535803 0.20342369706627 28.085 > 15 44 Si 0.88030550758868 0.84065608535803 0.20342369706627 28.085 > 16 45 Si 0.37981822747409 0.86046353739978 0.81138700127113 28.085 > 17 46 Si 0.75000000000000 0.54485132988480 0.72425141436161 28.085 > 18 47 Si 0.25000000000000 0.97539228441545 0.77807401754557 28.085 > 19 48 Si 0.25000000000000 0.88274900113886 0.57162966927717 28.085 > 20 49 Si 0.75000000000000 0.95514867011520 0.22425141436161 28.085 > 21 50 Si 0.25000000000000 0.52460771558455 0.27807401754557 28.085 > 22 51 Si 0.25000000000000 0.61725099886114 0.07162966927717 28.085 > 23 52 Si 0.12018177252591 0.86046353739978 0.81138700127113 28.085 > 24 53 Si 0.12018177252591 0.63953646260022 0.31138700127113 28.085 > 25 54 Si 0.88030550758868 0.65934391464197 0.70342369706628 28.085 > 26 55 Si 0.37981822747409 0.63953646260022 0.31138700127113 28.085 > 27 56 Si 0.75000000000000 0.86569627628664 0.44150474754336 28.085 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.443023000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.851086160000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.876036440000000 Atomic positions (fractional): *1 Ba 0.50000000000000 0.00000000000000 0.24969215890776 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.74969215890776 137.327 > 1 *3 Ba 0.25000000000000 0.16915517020147 0.41546680739888 137.327 > 2 4 Ba 0.25000000000000 0.16915517020147 0.91546680739888 137.327 > 2 5 Ba 0.25000000000000 0.33084482979853 0.16546680739888 137.327 > 3 6 Ba 0.25000000000000 0.33084482979853 0.66546680739888 137.327 > 3 7 Ba 0.00000000000000 0.00000000000000 0.24969215890776 137.327 > 4 8 Ba 0.00000000000000 0.00000000000000 0.74969215890776 137.327 > 4 9 Ba 0.00000000000000 0.50000000000000 0.49969215890776 137.327 > 1 10 Ba 0.00000000000000 0.50000000000000 0.99969215890776 137.327 > 1 11 Ba 0.75000000000000 0.66915517020147 0.16546680739888 137.327 > 2 12 Ba 0.75000000000000 0.66915517020147 0.66546680739888 137.327 > 2 13 Ba 0.75000000000000 0.83084482979853 0.41546680739888 137.327 > 3 14 Ba 0.75000000000000 0.83084482979853 0.91546680739888 137.327 > 3 15 Ba 0.50000000000000 0.50000000000000 0.49969215890776 137.327 > 4 16 Ba 0.50000000000000 0.50000000000000 0.99969215890776 137.327 > 4 *17 Na 0.00000000000000 0.00000000000000 0.00121794933265 22.990 > 5 18 Na 0.00000000000000 0.00000000000000 0.50121794933265 22.990 > 5 19 Na 0.50000000000000 0.00000000000000 0.00121794933265 22.990 > 6 20 Na 0.50000000000000 0.00000000000000 0.50121794933265 22.990 > 6 *21 Na 0.96574907376851 0.27421973748552 0.00117190024208 22.990 > 7 22 Na 0.96574907376851 0.27421973748552 0.50117190024208 22.990 > 7 23 Na 0.96574907376851 0.22578026251448 0.25117190024208 22.990 > 8 24 Na 0.96574907376851 0.22578026251448 0.75117190024208 22.990 > 8 *25 Na 0.75000000000000 0.37323849567605 0.33580341617529 22.990 > 9 26 Na 0.75000000000000 0.37323849567605 0.83580341617529 22.990 > 9 27 Na 0.75000000000000 0.12676150432395 0.08580341617529 22.990 > 10 28 Na 0.75000000000000 0.12676150432395 0.58580341617529 22.990 > 10 29 Na 0.53425092623149 0.22578026251448 0.25117190024208 22.990 > 11 30 Na 0.53425092623149 0.22578026251448 0.75117190024208 22.990 > 11 31 Na 0.53425092623149 0.27421973748552 0.00117190024208 22.990 > 12 32 Na 0.53425092623149 0.27421973748552 0.50117190024208 22.990 > 12 33 Na 0.50000000000000 0.50000000000000 0.25121794933265 22.990 > 5 34 Na 0.50000000000000 0.50000000000000 0.75121794933265 22.990 > 5 35 Na 0.00000000000000 0.50000000000000 0.25121794933265 22.990 > 6 36 Na 0.00000000000000 0.50000000000000 0.75121794933265 22.990 > 6 37 Na 0.46574907376851 0.77421973748552 0.25117190024208 22.990 > 7 38 Na 0.46574907376851 0.77421973748552 0.75117190024208 22.990 > 7 39 Na 0.46574907376851 0.72578026251448 0.00117190024208 22.990 > 8 40 Na 0.46574907376851 0.72578026251448 0.50117190024208 22.990 > 8 41 Na 0.25000000000000 0.87323849567604 0.08580341617529 22.990 > 9 42 Na 0.25000000000000 0.87323849567604 0.58580341617529 22.990 > 9 43 Na 0.25000000000000 0.62676150432396 0.33580341617529 22.990 > 10 44 Na 0.25000000000000 0.62676150432396 0.83580341617529 22.990 > 10 45 Na 0.03425092623149 0.72578026251448 0.00117190024208 22.990 > 11 46 Na 0.03425092623149 0.72578026251448 0.50117190024208 22.990 > 11 47 Na 0.03425092623149 0.77421973748552 0.25117190024208 22.990 > 12 48 Na 0.03425092623149 0.77421973748552 0.75117190024208 22.990 > 12 *49 Si 0.25000000000000 0.13430372371336 0.22075237377168 28.085 > 13 50 Si 0.25000000000000 0.13430372371336 0.72075237377168 28.085 > 13 *51 Si 0.11969449241132 0.15934391464198 0.10171184853314 28.085 > 14 52 Si 0.11969449241132 0.15934391464198 0.60171184853314 28.085 > 14 53 Si 0.11969449241132 0.34065608535802 0.35171184853314 28.085 > 15 54 Si 0.11969449241132 0.34065608535802 0.85171184853314 28.085 > 15 55 Si 0.38030550758868 0.34065608535802 0.35171184853314 28.085 > 16 56 Si 0.38030550758868 0.34065608535802 0.85171184853314 28.085 > 16 *57 Si 0.87981822747409 0.36046353739978 0.15569350063557 28.085 > 17 58 Si 0.87981822747409 0.36046353739978 0.65569350063557 28.085 > 17 *59 Si 0.25000000000000 0.04485132988480 0.11212570718080 28.085 > 18 60 Si 0.25000000000000 0.04485132988480 0.61212570718080 28.085 > 18 *61 Si 0.75000000000000 0.47539228441545 0.13903700877278 28.085 > 19 62 Si 0.75000000000000 0.47539228441545 0.63903700877278 28.085 > 19 *63 Si 0.75000000000000 0.38274900113886 0.03581483463859 28.085 > 20 64 Si 0.75000000000000 0.38274900113886 0.53581483463859 28.085 > 20 65 Si 0.25000000000000 0.45514867011520 0.36212570718080 28.085 > 21 66 Si 0.25000000000000 0.45514867011520 0.86212570718080 28.085 > 21 67 Si 0.75000000000000 0.02460771558455 0.38903700877278 28.085 > 22 68 Si 0.75000000000000 0.02460771558455 0.88903700877278 28.085 > 22 69 Si 0.75000000000000 0.11725099886114 0.28581483463859 28.085 > 23 70 Si 0.75000000000000 0.11725099886114 0.78581483463859 28.085 > 23 71 Si 0.62018177252591 0.36046353739978 0.15569350063557 28.085 > 24 72 Si 0.62018177252591 0.36046353739978 0.65569350063557 28.085 > 24 73 Si 0.62018177252591 0.13953646260022 0.40569350063557 28.085 > 25 74 Si 0.62018177252591 0.13953646260022 0.90569350063557 28.085 > 25 75 Si 0.38030550758868 0.15934391464198 0.10171184853314 28.085 > 26 76 Si 0.38030550758868 0.15934391464198 0.60171184853314 28.085 > 26 77 Si 0.87981822747409 0.13953646260022 0.40569350063557 28.085 > 27 78 Si 0.87981822747409 0.13953646260022 0.90569350063557 28.085 > 27 79 Si 0.25000000000000 0.36569627628664 0.47075237377168 28.085 > 28 80 Si 0.25000000000000 0.36569627628664 0.97075237377168 28.085 > 28 81 Si 0.75000000000000 0.63430372371336 0.47075237377168 28.085 > 13 82 Si 0.75000000000000 0.63430372371336 0.97075237377168 28.085 > 13 83 Si 0.61969449241132 0.65934391464197 0.35171184853314 28.085 > 14 84 Si 0.61969449241132 0.65934391464197 0.85171184853314 28.085 > 14 85 Si 0.61969449241132 0.84065608535803 0.10171184853314 28.085 > 15 86 Si 0.61969449241132 0.84065608535803 0.60171184853314 28.085 > 15 87 Si 0.88030550758868 0.84065608535803 0.10171184853314 28.085 > 16 88 Si 0.88030550758868 0.84065608535803 0.60171184853314 28.085 > 16 89 Si 0.37981822747409 0.86046353739978 0.40569350063557 28.085 > 17 90 Si 0.37981822747409 0.86046353739978 0.90569350063557 28.085 > 17 91 Si 0.75000000000000 0.54485132988480 0.36212570718080 28.085 > 18 92 Si 0.75000000000000 0.54485132988480 0.86212570718080 28.085 > 18 93 Si 0.25000000000000 0.97539228441545 0.38903700877278 28.085 > 19 94 Si 0.25000000000000 0.97539228441545 0.88903700877278 28.085 > 19 95 Si 0.25000000000000 0.88274900113886 0.28581483463859 28.085 > 20 96 Si 0.25000000000000 0.88274900113886 0.78581483463859 28.085 > 20 97 Si 0.75000000000000 0.95514867011520 0.11212570718080 28.085 > 21 98 Si 0.75000000000000 0.95514867011520 0.61212570718080 28.085 > 21 99 Si 0.25000000000000 0.52460771558455 0.13903700877278 28.085 > 22 100 Si 0.25000000000000 0.52460771558455 0.63903700877278 28.085 > 22 101 Si 0.25000000000000 0.61725099886114 0.03581483463859 28.085 > 23 102 Si 0.25000000000000 0.61725099886114 0.53581483463859 28.085 > 23 103 Si 0.12018177252591 0.86046353739978 0.40569350063557 28.085 > 24 104 Si 0.12018177252591 0.86046353739978 0.90569350063557 28.085 > 24 105 Si 0.12018177252591 0.63953646260022 0.15569350063557 28.085 > 25 106 Si 0.12018177252591 0.63953646260022 0.65569350063557 28.085 > 25 107 Si 0.88030550758868 0.65934391464197 0.35171184853314 28.085 > 26 108 Si 0.88030550758868 0.65934391464197 0.85171184853314 28.085 > 26 109 Si 0.37981822747409 0.63953646260022 0.15569350063557 28.085 > 27 110 Si 0.37981822747409 0.63953646260022 0.65569350063557 28.085 > 27 111 Si 0.75000000000000 0.86569627628664 0.22075237377168 28.085 > 28 112 Si 0.75000000000000 0.86569627628664 0.72075237377168 28.085 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.2762648 0.0000000 0.0000000 0.0000000 10.7152759 0.0000000 0.0000000 0.0000000 11.1790345 -------------------------- Born effective charges -------------------------- 1 Ba 3.6714408 -0.1433711 -0.0000000 -0.4712523 1.6399739 -0.0000000 0.0000000 0.0000000 1.8320473 2 Ba 2.5074961 0.0000000 -0.0000000 0.0000000 3.3520107 -0.2234076 0.0000000 -0.3584407 3.2295391 3 Ba 2.5074961 0.0000000 -0.0000000 0.0000000 3.3520107 0.2234076 0.0000000 0.3584407 3.2295391 4 Ba 3.6714408 0.1433711 -0.0000000 0.4712523 1.6399739 -0.0000000 0.0000000 0.0000000 1.8320473 5 Na 1.2715731 -0.0055300 -0.0000000 0.2321989 0.7672194 -0.0000000 0.0000000 0.0000000 1.2774290 6 Na 1.2715731 0.0055300 -0.0000000 -0.2321989 0.7672194 -0.0000000 0.0000000 0.0000000 1.2774290 7 Na 1.2081213 -0.0271725 -0.1480411 -0.0420999 1.4981596 0.1219363 -0.1902019 0.1351748 0.9595763 8 Na 1.2081213 0.0271725 -0.1480411 0.0420999 1.4981596 -0.1219363 -0.1902019 -0.1351748 0.9595763 9 Na 1.4820162 0.0000000 -0.0000000 0.0000000 1.3802523 -0.0249545 0.0000000 0.1001161 1.8395310 10 Na 1.4820162 0.0000000 -0.0000000 0.0000000 1.3802523 0.0249545 0.0000000 -0.1001161 1.8395310 11 Na 1.2081213 -0.0271725 0.1480411 -0.0420999 1.4981596 -0.1219363 0.1902019 -0.1351748 0.9595763 12 Na 1.2081213 0.0271725 0.1480411 0.0420999 1.4981596 0.1219363 0.1902019 0.1351748 0.9595763 13 Si -1.3587296 0.0000000 -0.0000000 0.0000000 -1.2053461 -0.1552587 0.0000000 0.1393182 -1.7633389 14 Si -1.4515347 0.2976556 -0.0818459 0.0448652 -1.2177968 0.0538117 -0.0174159 0.3855576 -1.1848650 15 Si -1.4515347 -0.2976556 -0.0818459 -0.0448652 -1.2177968 -0.0538117 -0.0174159 -0.3855576 -1.1848650 16 Si -1.4515347 0.2976556 0.0818459 0.0448652 -1.2177968 -0.0538117 0.0174159 -0.3855576 -1.1848650 17 Si -1.7381750 0.3830678 -0.4305687 0.4428214 -0.9011748 0.2089549 -0.2804093 0.2851238 -0.8961956 18 Si -0.9570766 0.0000000 -0.0000000 0.0000000 -1.8759699 0.1951162 0.0000000 -0.0809875 -1.1889061 19 Si -1.3055805 0.0000000 -0.0000000 0.0000000 -1.7644594 0.0209613 0.0000000 -0.0948799 -0.8943698 20 Si -1.3479625 0.0000000 -0.0000000 0.0000000 -1.0520569 -0.4189540 0.0000000 -0.0622993 -2.0889629 21 Si -0.9570766 0.0000000 -0.0000000 0.0000000 -1.8759699 -0.1951162 0.0000000 0.0809875 -1.1889061 22 Si -1.3055805 0.0000000 -0.0000000 0.0000000 -1.7644594 -0.0209613 0.0000000 0.0948799 -0.8943698 23 Si -1.3479625 0.0000000 -0.0000000 0.0000000 -1.0520569 0.4189540 0.0000000 0.0622993 -2.0889629 24 Si -1.7381750 -0.3830678 0.4305687 -0.4428214 -0.9011748 0.2089549 0.2804093 0.2851238 -0.8961956 25 Si -1.7381750 0.3830678 0.4305687 0.4428214 -0.9011748 -0.2089549 0.2804093 -0.2851238 -0.8961956 26 Si -1.4515347 -0.2976556 0.0818459 -0.0448652 -1.2177968 0.0538117 0.0174159 0.3855576 -1.1848650 27 Si -1.7381750 -0.3830678 -0.4305687 -0.4428214 -0.9011748 -0.2089549 -0.2804093 -0.2851238 -0.8961956 28 Si -1.3587296 0.0000000 -0.0000000 0.0000000 -1.2053461 0.1552587 0.0000000 -0.1393182 -1.7633389 ---------------------------------------------------------------------------- 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: 17220/17220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3692 Number of blocks in projector: 3692 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: 912 Use submatrix version of eigh solver. (1) Block: 500 / 912 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 912 / 912 (1) 394 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 656 Use submatrix version of eigh solver. (1) Block: 500 / 656 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 656 / 656 (1) 150 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 624 / 624 (1) 118 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 489 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 489 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 489 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (3692, 3625), data: False |-- (500, 489), data: False |-- (500, 489), data: False |-- (500, 11), data: (500, 22) @ (22, 11) |-- (250, 239), data: True |-- (250, 239), data: True |-- (500, 489), data: False |-- (500, 489), data: False |-- (500, 11), data: (500, 22) @ (22, 11) |-- (250, 239), data: True |-- (250, 239), data: True |-- (500, 489), data: False |-- (500, 489), data: False |-- (500, 11), data: (500, 22) @ (22, 11) |-- (250, 239), data: True |-- (250, 239), data: True |-- (624, 618), data: False |-- (624, 6), data: (624, 12) @ (12, 6) |-- (124, 118), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (656, 646), data: False |-- (656, 6), data: (656, 16) @ (16, 6) |-- (156, 150), data: True |-- (500, 490), data: False |-- (500, 8), data: (500, 18) @ (18, 8) |-- (250, 242), data: True |-- (250, 240), data: True |-- (912, 894), data: False |-- (912, 18), data: (912, 36) @ (36, 18) |-- (412, 394), data: True |-- (500, 482), data: False |-- (500, 12), data: (500, 30) @ (30, 12) |-- (250, 232), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 880 - Time: 0.924 Solver_block: 200 / 880 - Time: 0.828 Solver_block: 300 / 880 - Time: 0.837 Solver_block: 400 / 880 - Time: 0.842 Solver_block: 500 / 880 - Time: 0.837 Solver_block: 600 / 880 - Time: 0.845 Solver_block: 700 / 880 - Time: 0.832 Solver_block: 800 / 880 - Time: 0.845 Solver_block: 880 / 880 - Time: 0.708 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.676 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 17220/17220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3692 Number of blocks in projector: 3692 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: 912 Use submatrix version of eigh solver. (1) Block: 500 / 912 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 912 / 912 (1) 394 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 18 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 656 Use submatrix version of eigh solver. (1) Block: 500 / 656 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 656 / 656 (1) 150 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 624 / 624 (1) 118 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 489 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 489 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 489 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (3692, 3625), data: False |-- (500, 489), data: False |-- (500, 489), data: False |-- (500, 11), data: (500, 22) @ (22, 11) |-- (250, 239), data: True |-- (250, 239), data: True |-- (500, 489), data: False |-- (500, 489), data: False |-- (500, 11), data: (500, 22) @ (22, 11) |-- (250, 239), data: True |-- (250, 239), data: True |-- (500, 489), data: False |-- (500, 489), data: False |-- (500, 11), data: (500, 22) @ (22, 11) |-- (250, 239), data: True |-- (250, 239), data: True |-- (624, 618), data: False |-- (624, 6), data: (624, 12) @ (12, 6) |-- (124, 118), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (656, 646), data: False |-- (656, 6), data: (656, 16) @ (16, 6) |-- (156, 150), data: True |-- (500, 490), data: False |-- (500, 8), data: (500, 18) @ (18, 8) |-- (250, 242), data: True |-- (250, 240), data: True |-- (912, 894), data: False |-- (912, 18), data: (912, 36) @ (36, 18) |-- (412, 394), data: True |-- (500, 482), data: False |-- (500, 12), data: (500, 30) @ (30, 12) |-- (250, 232), data: True |-- (250, 238), 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 22:45:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 22:45:49]------------------------- 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 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ima2 (46) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.721511500000000 8.925543080000001 4.219009110000000 b 4.721511500000000 -8.925543080000001 4.219009110000000 c 4.721511500000000 8.925543080000001 -4.219009110000000 Atomic positions (fractional): 1 Ba 0.49938431781552 0.99938431781552 0.50000000000000 137.327 2 Ba 0.00008878499922 0.08093361479775 0.41915517020147 137.327 3 Ba 0.66177844459629 0.58093361479775 0.58084482979853 137.327 4 Ba 0.49938431781552 0.49938431781552 0.00000000000000 137.327 5 Na 0.00243589866530 0.00243589866530 0.00000000000000 22.990 6 Na 0.00243589866530 0.50243589866530 0.50000000000000 22.990 7 Na 0.27656353796969 0.96809287425268 0.23996881125403 22.990 8 Na 0.72812406299865 0.46809287425268 0.19152933628299 22.990 9 Na 0.04484532802662 0.42160683235057 0.12323849567605 22.990 10 Na 0.29836833667453 0.92160683235057 0.87676150432395 22.990 11 Na 0.72812406299865 0.03659472671566 0.76003118874597 22.990 12 Na 0.27656353796969 0.53659472671566 0.80847066371701 22.990 13 Si 0.57580847125673 0.69150474754336 0.38430372371336 28.085 14 Si 0.36276761170825 0.32311818947760 0.27903840705330 28.085 15 Si 0.04407978242430 0.82311818947760 0.46035057776935 28.085 16 Si 0.04407978242430 0.08372920465495 0.72096159294670 28.085 17 Si 0.67185053867091 0.19120522874522 0.24028176487386 28.085 18 Si 0.26910274424641 0.47425141436161 0.29485132988480 28.085 19 Si 0.75346630196102 0.02807401754557 0.22539228441545 28.085 20 Si 0.45437867041604 0.82162966927717 0.13274900113886 28.085 21 Si 0.17940008447681 0.97425141436161 0.70514867011520 28.085 22 Si 0.80268173313012 0.52807401754557 0.77460771558455 28.085 23 Si 0.68888066813831 0.32162966927717 0.86725099886114 28.085 24 Si 0.67185053867091 0.93156877379705 0.98064530992569 28.085 25 Si 0.95092346387135 0.43156877379705 0.75971823512614 28.085 26 Si 0.36276761170825 0.58372920465495 0.53964942223065 28.085 27 Si 0.95092346387135 0.69120522874522 0.01935469007431 28.085 28 Si 0.30720102383000 0.19150474754336 0.61569627628664 28.085 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.443023000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.851086160000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.876036440000000 Atomic positions (fractional): 1 Ba 0.50000000000000 0.00000000000000 0.24969215890776 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.74969215890776 137.327 > 1 3 Ba 0.25000000000000 0.16915517020147 0.41546680739888 137.327 > 3 4 Ba 0.25000000000000 0.16915517020147 0.91546680739888 137.327 > 3 5 Ba 0.25000000000000 0.33084482979853 0.16546680739888 137.327 > 5 6 Ba 0.25000000000000 0.33084482979853 0.66546680739888 137.327 > 5 7 Ba 0.00000000000000 0.00000000000000 0.24969215890776 137.327 > 7 8 Ba 0.00000000000000 0.00000000000000 0.74969215890776 137.327 > 7 9 Ba 0.00000000000000 0.50000000000000 0.49969215890776 137.327 > 1 10 Ba 0.00000000000000 0.50000000000000 0.99969215890776 137.327 > 1 11 Ba 0.75000000000000 0.66915517020147 0.16546680739888 137.327 > 3 12 Ba 0.75000000000000 0.66915517020147 0.66546680739888 137.327 > 3 13 Ba 0.75000000000000 0.83084482979853 0.41546680739888 137.327 > 5 14 Ba 0.75000000000000 0.83084482979853 0.91546680739888 137.327 > 5 15 Ba 0.50000000000000 0.50000000000000 0.49969215890776 137.327 > 7 16 Ba 0.50000000000000 0.50000000000000 0.99969215890776 137.327 > 7 17 Na 0.00000000000000 0.00000000000000 0.00121794933265 22.990 > 17 18 Na 0.00000000000000 0.00000000000000 0.50121794933265 22.990 > 17 19 Na 0.50000000000000 0.00000000000000 0.00121794933265 22.990 > 19 20 Na 0.50000000000000 0.00000000000000 0.50121794933265 22.990 > 19 21 Na 0.96574907376851 0.27421973748552 0.00117190024208 22.990 > 21 22 Na 0.96574907376851 0.27421973748552 0.50117190024208 22.990 > 21 23 Na 0.96574907376851 0.22578026251448 0.25117190024208 22.990 > 23 24 Na 0.96574907376851 0.22578026251448 0.75117190024208 22.990 > 23 25 Na 0.75000000000000 0.37323849567605 0.33580341617529 22.990 > 25 26 Na 0.75000000000000 0.37323849567605 0.83580341617529 22.990 > 25 27 Na 0.75000000000000 0.12676150432395 0.08580341617529 22.990 > 27 28 Na 0.75000000000000 0.12676150432395 0.58580341617529 22.990 > 27 29 Na 0.53425092623149 0.22578026251448 0.25117190024208 22.990 > 29 30 Na 0.53425092623149 0.22578026251448 0.75117190024208 22.990 > 29 31 Na 0.53425092623149 0.27421973748552 0.00117190024208 22.990 > 31 32 Na 0.53425092623149 0.27421973748552 0.50117190024208 22.990 > 31 33 Na 0.50000000000000 0.50000000000000 0.25121794933265 22.990 > 17 34 Na 0.50000000000000 0.50000000000000 0.75121794933265 22.990 > 17 35 Na 0.00000000000000 0.50000000000000 0.25121794933265 22.990 > 19 36 Na 0.00000000000000 0.50000000000000 0.75121794933265 22.990 > 19 37 Na 0.46574907376851 0.77421973748552 0.25117190024208 22.990 > 21 38 Na 0.46574907376851 0.77421973748552 0.75117190024208 22.990 > 21 39 Na 0.46574907376851 0.72578026251448 0.00117190024208 22.990 > 23 40 Na 0.46574907376851 0.72578026251448 0.50117190024208 22.990 > 23 41 Na 0.25000000000000 0.87323849567604 0.08580341617529 22.990 > 25 42 Na 0.25000000000000 0.87323849567604 0.58580341617529 22.990 > 25 43 Na 0.25000000000000 0.62676150432396 0.33580341617529 22.990 > 27 44 Na 0.25000000000000 0.62676150432396 0.83580341617529 22.990 > 27 45 Na 0.03425092623149 0.72578026251448 0.00117190024208 22.990 > 29 46 Na 0.03425092623149 0.72578026251448 0.50117190024208 22.990 > 29 47 Na 0.03425092623149 0.77421973748552 0.25117190024208 22.990 > 31 48 Na 0.03425092623149 0.77421973748552 0.75117190024208 22.990 > 31 49 Si 0.25000000000000 0.13430372371336 0.22075237377168 28.085 > 49 50 Si 0.25000000000000 0.13430372371336 0.72075237377168 28.085 > 49 51 Si 0.11969449241132 0.15934391464198 0.10171184853314 28.085 > 51 52 Si 0.11969449241132 0.15934391464198 0.60171184853314 28.085 > 51 53 Si 0.11969449241132 0.34065608535802 0.35171184853314 28.085 > 53 54 Si 0.11969449241132 0.34065608535802 0.85171184853314 28.085 > 53 55 Si 0.38030550758868 0.34065608535802 0.35171184853314 28.085 > 55 56 Si 0.38030550758868 0.34065608535802 0.85171184853314 28.085 > 55 57 Si 0.87981822747409 0.36046353739978 0.15569350063557 28.085 > 57 58 Si 0.87981822747409 0.36046353739978 0.65569350063557 28.085 > 57 59 Si 0.25000000000000 0.04485132988480 0.11212570718080 28.085 > 59 60 Si 0.25000000000000 0.04485132988480 0.61212570718080 28.085 > 59 61 Si 0.75000000000000 0.47539228441545 0.13903700877278 28.085 > 61 62 Si 0.75000000000000 0.47539228441545 0.63903700877278 28.085 > 61 63 Si 0.75000000000000 0.38274900113886 0.03581483463859 28.085 > 63 64 Si 0.75000000000000 0.38274900113886 0.53581483463859 28.085 > 63 65 Si 0.25000000000000 0.45514867011520 0.36212570718080 28.085 > 65 66 Si 0.25000000000000 0.45514867011520 0.86212570718080 28.085 > 65 67 Si 0.75000000000000 0.02460771558455 0.38903700877278 28.085 > 67 68 Si 0.75000000000000 0.02460771558455 0.88903700877278 28.085 > 67 69 Si 0.75000000000000 0.11725099886114 0.28581483463859 28.085 > 69 70 Si 0.75000000000000 0.11725099886114 0.78581483463859 28.085 > 69 71 Si 0.62018177252591 0.36046353739978 0.15569350063557 28.085 > 71 72 Si 0.62018177252591 0.36046353739978 0.65569350063557 28.085 > 71 73 Si 0.62018177252591 0.13953646260022 0.40569350063557 28.085 > 73 74 Si 0.62018177252591 0.13953646260022 0.90569350063557 28.085 > 73 75 Si 0.38030550758868 0.15934391464198 0.10171184853314 28.085 > 75 76 Si 0.38030550758868 0.15934391464198 0.60171184853314 28.085 > 75 77 Si 0.87981822747409 0.13953646260022 0.40569350063557 28.085 > 77 78 Si 0.87981822747409 0.13953646260022 0.90569350063557 28.085 > 77 79 Si 0.25000000000000 0.36569627628664 0.47075237377168 28.085 > 79 80 Si 0.25000000000000 0.36569627628664 0.97075237377168 28.085 > 79 81 Si 0.75000000000000 0.63430372371336 0.47075237377168 28.085 > 49 82 Si 0.75000000000000 0.63430372371336 0.97075237377168 28.085 > 49 83 Si 0.61969449241132 0.65934391464197 0.35171184853314 28.085 > 51 84 Si 0.61969449241132 0.65934391464197 0.85171184853314 28.085 > 51 85 Si 0.61969449241132 0.84065608535803 0.10171184853314 28.085 > 53 86 Si 0.61969449241132 0.84065608535803 0.60171184853314 28.085 > 53 87 Si 0.88030550758868 0.84065608535803 0.10171184853314 28.085 > 55 88 Si 0.88030550758868 0.84065608535803 0.60171184853314 28.085 > 55 89 Si 0.37981822747409 0.86046353739978 0.40569350063557 28.085 > 57 90 Si 0.37981822747409 0.86046353739978 0.90569350063557 28.085 > 57 91 Si 0.75000000000000 0.54485132988480 0.36212570718080 28.085 > 59 92 Si 0.75000000000000 0.54485132988480 0.86212570718080 28.085 > 59 93 Si 0.25000000000000 0.97539228441545 0.38903700877278 28.085 > 61 94 Si 0.25000000000000 0.97539228441545 0.88903700877278 28.085 > 61 95 Si 0.25000000000000 0.88274900113886 0.28581483463859 28.085 > 63 96 Si 0.25000000000000 0.88274900113886 0.78581483463859 28.085 > 63 97 Si 0.75000000000000 0.95514867011520 0.11212570718080 28.085 > 65 98 Si 0.75000000000000 0.95514867011520 0.61212570718080 28.085 > 65 99 Si 0.25000000000000 0.52460771558455 0.13903700877278 28.085 > 67 100 Si 0.25000000000000 0.52460771558455 0.63903700877278 28.085 > 67 101 Si 0.25000000000000 0.61725099886114 0.03581483463859 28.085 > 69 102 Si 0.25000000000000 0.61725099886114 0.53581483463859 28.085 > 69 103 Si 0.12018177252591 0.86046353739978 0.40569350063557 28.085 > 71 104 Si 0.12018177252591 0.86046353739978 0.90569350063557 28.085 > 71 105 Si 0.12018177252591 0.63953646260022 0.15569350063557 28.085 > 73 106 Si 0.12018177252591 0.63953646260022 0.65569350063557 28.085 > 73 107 Si 0.88030550758868 0.65934391464197 0.35171184853314 28.085 > 75 108 Si 0.88030550758868 0.65934391464197 0.85171184853314 28.085 > 75 109 Si 0.37981822747409 0.63953646260022 0.15569350063557 28.085 > 77 110 Si 0.37981822747409 0.63953646260022 0.65569350063557 28.085 > 77 111 Si 0.75000000000000 0.86569627628664 0.22075237377168 28.085 > 79 112 Si 0.75000000000000 0.86569627628664 0.72075237377168 28.085 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.2762648 0.0000000 0.0000000 0.0000000 10.7152759 0.0000000 0.0000000 0.0000000 11.1790345 -------------------------- Born effective charges -------------------------- 1 Ba 3.6714408 -0.1433711 -0.0000000 -0.4712523 1.6399739 -0.0000000 0.0000000 0.0000000 1.8320473 2 Ba 2.5074961 0.0000000 -0.0000000 0.0000000 3.3520107 -0.2234076 0.0000000 -0.3584407 3.2295391 3 Ba 2.5074961 0.0000000 -0.0000000 0.0000000 3.3520107 0.2234076 0.0000000 0.3584407 3.2295391 4 Ba 3.6714408 0.1433711 -0.0000000 0.4712523 1.6399739 -0.0000000 0.0000000 0.0000000 1.8320473 5 Na 1.2715731 -0.0055300 -0.0000000 0.2321989 0.7672194 -0.0000000 0.0000000 0.0000000 1.2774290 6 Na 1.2715731 0.0055300 -0.0000000 -0.2321989 0.7672194 -0.0000000 0.0000000 0.0000000 1.2774290 7 Na 1.2081213 -0.0271725 -0.1480411 -0.0420999 1.4981596 0.1219363 -0.1902019 0.1351748 0.9595763 8 Na 1.2081213 0.0271725 -0.1480411 0.0420999 1.4981596 -0.1219363 -0.1902019 -0.1351748 0.9595763 9 Na 1.4820162 0.0000000 -0.0000000 0.0000000 1.3802523 -0.0249545 0.0000000 0.1001161 1.8395310 10 Na 1.4820162 0.0000000 -0.0000000 0.0000000 1.3802523 0.0249545 0.0000000 -0.1001161 1.8395310 11 Na 1.2081213 -0.0271725 0.1480411 -0.0420999 1.4981596 -0.1219363 0.1902019 -0.1351748 0.9595763 12 Na 1.2081213 0.0271725 0.1480411 0.0420999 1.4981596 0.1219363 0.1902019 0.1351748 0.9595763 13 Si -1.3587296 0.0000000 -0.0000000 0.0000000 -1.2053461 -0.1552587 0.0000000 0.1393182 -1.7633389 14 Si -1.4515347 0.2976556 -0.0818459 0.0448652 -1.2177968 0.0538117 -0.0174159 0.3855576 -1.1848650 15 Si -1.4515347 -0.2976556 -0.0818459 -0.0448652 -1.2177968 -0.0538117 -0.0174159 -0.3855576 -1.1848650 16 Si -1.4515347 0.2976556 0.0818459 0.0448652 -1.2177968 -0.0538117 0.0174159 -0.3855576 -1.1848650 17 Si -1.7381750 0.3830678 -0.4305687 0.4428214 -0.9011748 0.2089549 -0.2804093 0.2851238 -0.8961956 18 Si -0.9570766 0.0000000 -0.0000000 0.0000000 -1.8759699 0.1951162 0.0000000 -0.0809875 -1.1889061 19 Si -1.3055805 0.0000000 -0.0000000 0.0000000 -1.7644594 0.0209613 0.0000000 -0.0948799 -0.8943698 20 Si -1.3479625 0.0000000 -0.0000000 0.0000000 -1.0520569 -0.4189540 0.0000000 -0.0622993 -2.0889629 21 Si -0.9570766 0.0000000 -0.0000000 0.0000000 -1.8759699 -0.1951162 0.0000000 0.0809875 -1.1889061 22 Si -1.3055805 0.0000000 -0.0000000 0.0000000 -1.7644594 -0.0209613 0.0000000 0.0948799 -0.8943698 23 Si -1.3479625 0.0000000 -0.0000000 0.0000000 -1.0520569 0.4189540 0.0000000 0.0622993 -2.0889629 24 Si -1.7381750 -0.3830678 0.4305687 -0.4428214 -0.9011748 0.2089549 0.2804093 0.2851238 -0.8961956 25 Si -1.7381750 0.3830678 0.4305687 0.4428214 -0.9011748 -0.2089549 0.2804093 -0.2851238 -0.8961956 26 Si -1.4515347 -0.2976556 0.0818459 -0.0448652 -1.2177968 0.0538117 0.0174159 0.3855576 -1.1848650 27 Si -1.7381750 -0.3830678 -0.4305687 -0.4428214 -0.9011748 -0.2089549 -0.2804093 -0.2851238 -0.8961956 28 Si -1.3587296 0.0000000 -0.0000000 0.0000000 -1.2053461 0.1552587 0.0000000 -0.1393182 -1.7633389 ---------------------------------------------------------------------------- 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[ 3, 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[ 21, 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[ 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[ 51, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 59, 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[ 61, 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[ 63, 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 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) 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 22:46:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 22:46:30]------------------------- 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 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ima2 (46) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.721511500000000 8.925543080000001 4.219009110000000 b 4.721511500000000 -8.925543080000001 4.219009110000000 c 4.721511500000000 8.925543080000001 -4.219009110000000 Atomic positions (fractional): 1 Ba 0.49938431781552 0.99938431781552 0.50000000000000 137.327 2 Ba 0.00008878499922 0.08093361479775 0.41915517020147 137.327 3 Ba 0.66177844459629 0.58093361479775 0.58084482979853 137.327 4 Ba 0.49938431781552 0.49938431781552 0.00000000000000 137.327 5 Na 0.00243589866530 0.00243589866530 0.00000000000000 22.990 6 Na 0.00243589866530 0.50243589866530 0.50000000000000 22.990 7 Na 0.27656353796969 0.96809287425268 0.23996881125403 22.990 8 Na 0.72812406299865 0.46809287425268 0.19152933628299 22.990 9 Na 0.04484532802662 0.42160683235057 0.12323849567605 22.990 10 Na 0.29836833667453 0.92160683235057 0.87676150432395 22.990 11 Na 0.72812406299865 0.03659472671566 0.76003118874597 22.990 12 Na 0.27656353796969 0.53659472671566 0.80847066371701 22.990 13 Si 0.57580847125673 0.69150474754336 0.38430372371336 28.085 14 Si 0.36276761170825 0.32311818947760 0.27903840705330 28.085 15 Si 0.04407978242430 0.82311818947760 0.46035057776935 28.085 16 Si 0.04407978242430 0.08372920465495 0.72096159294670 28.085 17 Si 0.67185053867091 0.19120522874522 0.24028176487386 28.085 18 Si 0.26910274424641 0.47425141436161 0.29485132988480 28.085 19 Si 0.75346630196102 0.02807401754557 0.22539228441545 28.085 20 Si 0.45437867041604 0.82162966927717 0.13274900113886 28.085 21 Si 0.17940008447681 0.97425141436161 0.70514867011520 28.085 22 Si 0.80268173313012 0.52807401754557 0.77460771558455 28.085 23 Si 0.68888066813831 0.32162966927717 0.86725099886114 28.085 24 Si 0.67185053867091 0.93156877379705 0.98064530992569 28.085 25 Si 0.95092346387135 0.43156877379705 0.75971823512614 28.085 26 Si 0.36276761170825 0.58372920465495 0.53964942223065 28.085 27 Si 0.95092346387135 0.69120522874522 0.01935469007431 28.085 28 Si 0.30720102383000 0.19150474754336 0.61569627628664 28.085 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.443023000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 17.851086160000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.876036440000000 Atomic positions (fractional): 1 Ba 0.50000000000000 0.00000000000000 0.24969215890776 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.74969215890776 137.327 > 1 3 Ba 0.25000000000000 0.16915517020147 0.41546680739888 137.327 > 3 4 Ba 0.25000000000000 0.16915517020147 0.91546680739888 137.327 > 3 5 Ba 0.25000000000000 0.33084482979853 0.16546680739888 137.327 > 5 6 Ba 0.25000000000000 0.33084482979853 0.66546680739888 137.327 > 5 7 Ba 0.00000000000000 0.00000000000000 0.24969215890776 137.327 > 7 8 Ba 0.00000000000000 0.00000000000000 0.74969215890776 137.327 > 7 9 Ba 0.00000000000000 0.50000000000000 0.49969215890776 137.327 > 1 10 Ba 0.00000000000000 0.50000000000000 0.99969215890776 137.327 > 1 11 Ba 0.75000000000000 0.66915517020147 0.16546680739888 137.327 > 3 12 Ba 0.75000000000000 0.66915517020147 0.66546680739888 137.327 > 3 13 Ba 0.75000000000000 0.83084482979853 0.41546680739888 137.327 > 5 14 Ba 0.75000000000000 0.83084482979853 0.91546680739888 137.327 > 5 15 Ba 0.50000000000000 0.50000000000000 0.49969215890776 137.327 > 7 16 Ba 0.50000000000000 0.50000000000000 0.99969215890776 137.327 > 7 17 Na 0.00000000000000 0.00000000000000 0.00121794933265 22.990 > 17 18 Na 0.00000000000000 0.00000000000000 0.50121794933265 22.990 > 17 19 Na 0.50000000000000 0.00000000000000 0.00121794933265 22.990 > 19 20 Na 0.50000000000000 0.00000000000000 0.50121794933265 22.990 > 19 21 Na 0.96574907376851 0.27421973748552 0.00117190024208 22.990 > 21 22 Na 0.96574907376851 0.27421973748552 0.50117190024208 22.990 > 21 23 Na 0.96574907376851 0.22578026251448 0.25117190024208 22.990 > 23 24 Na 0.96574907376851 0.22578026251448 0.75117190024208 22.990 > 23 25 Na 0.75000000000000 0.37323849567605 0.33580341617529 22.990 > 25 26 Na 0.75000000000000 0.37323849567605 0.83580341617529 22.990 > 25 27 Na 0.75000000000000 0.12676150432395 0.08580341617529 22.990 > 27 28 Na 0.75000000000000 0.12676150432395 0.58580341617529 22.990 > 27 29 Na 0.53425092623149 0.22578026251448 0.25117190024208 22.990 > 29 30 Na 0.53425092623149 0.22578026251448 0.75117190024208 22.990 > 29 31 Na 0.53425092623149 0.27421973748552 0.00117190024208 22.990 > 31 32 Na 0.53425092623149 0.27421973748552 0.50117190024208 22.990 > 31 33 Na 0.50000000000000 0.50000000000000 0.25121794933265 22.990 > 17 34 Na 0.50000000000000 0.50000000000000 0.75121794933265 22.990 > 17 35 Na 0.00000000000000 0.50000000000000 0.25121794933265 22.990 > 19 36 Na 0.00000000000000 0.50000000000000 0.75121794933265 22.990 > 19 37 Na 0.46574907376851 0.77421973748552 0.25117190024208 22.990 > 21 38 Na 0.46574907376851 0.77421973748552 0.75117190024208 22.990 > 21 39 Na 0.46574907376851 0.72578026251448 0.00117190024208 22.990 > 23 40 Na 0.46574907376851 0.72578026251448 0.50117190024208 22.990 > 23 41 Na 0.25000000000000 0.87323849567604 0.08580341617529 22.990 > 25 42 Na 0.25000000000000 0.87323849567604 0.58580341617529 22.990 > 25 43 Na 0.25000000000000 0.62676150432396 0.33580341617529 22.990 > 27 44 Na 0.25000000000000 0.62676150432396 0.83580341617529 22.990 > 27 45 Na 0.03425092623149 0.72578026251448 0.00117190024208 22.990 > 29 46 Na 0.03425092623149 0.72578026251448 0.50117190024208 22.990 > 29 47 Na 0.03425092623149 0.77421973748552 0.25117190024208 22.990 > 31 48 Na 0.03425092623149 0.77421973748552 0.75117190024208 22.990 > 31 49 Si 0.25000000000000 0.13430372371336 0.22075237377168 28.085 > 49 50 Si 0.25000000000000 0.13430372371336 0.72075237377168 28.085 > 49 51 Si 0.11969449241132 0.15934391464198 0.10171184853314 28.085 > 51 52 Si 0.11969449241132 0.15934391464198 0.60171184853314 28.085 > 51 53 Si 0.11969449241132 0.34065608535802 0.35171184853314 28.085 > 53 54 Si 0.11969449241132 0.34065608535802 0.85171184853314 28.085 > 53 55 Si 0.38030550758868 0.34065608535802 0.35171184853314 28.085 > 55 56 Si 0.38030550758868 0.34065608535802 0.85171184853314 28.085 > 55 57 Si 0.87981822747409 0.36046353739978 0.15569350063557 28.085 > 57 58 Si 0.87981822747409 0.36046353739978 0.65569350063557 28.085 > 57 59 Si 0.25000000000000 0.04485132988480 0.11212570718080 28.085 > 59 60 Si 0.25000000000000 0.04485132988480 0.61212570718080 28.085 > 59 61 Si 0.75000000000000 0.47539228441545 0.13903700877278 28.085 > 61 62 Si 0.75000000000000 0.47539228441545 0.63903700877278 28.085 > 61 63 Si 0.75000000000000 0.38274900113886 0.03581483463859 28.085 > 63 64 Si 0.75000000000000 0.38274900113886 0.53581483463859 28.085 > 63 65 Si 0.25000000000000 0.45514867011520 0.36212570718080 28.085 > 65 66 Si 0.25000000000000 0.45514867011520 0.86212570718080 28.085 > 65 67 Si 0.75000000000000 0.02460771558455 0.38903700877278 28.085 > 67 68 Si 0.75000000000000 0.02460771558455 0.88903700877278 28.085 > 67 69 Si 0.75000000000000 0.11725099886114 0.28581483463859 28.085 > 69 70 Si 0.75000000000000 0.11725099886114 0.78581483463859 28.085 > 69 71 Si 0.62018177252591 0.36046353739978 0.15569350063557 28.085 > 71 72 Si 0.62018177252591 0.36046353739978 0.65569350063557 28.085 > 71 73 Si 0.62018177252591 0.13953646260022 0.40569350063557 28.085 > 73 74 Si 0.62018177252591 0.13953646260022 0.90569350063557 28.085 > 73 75 Si 0.38030550758868 0.15934391464198 0.10171184853314 28.085 > 75 76 Si 0.38030550758868 0.15934391464198 0.60171184853314 28.085 > 75 77 Si 0.87981822747409 0.13953646260022 0.40569350063557 28.085 > 77 78 Si 0.87981822747409 0.13953646260022 0.90569350063557 28.085 > 77 79 Si 0.25000000000000 0.36569627628664 0.47075237377168 28.085 > 79 80 Si 0.25000000000000 0.36569627628664 0.97075237377168 28.085 > 79 81 Si 0.75000000000000 0.63430372371336 0.47075237377168 28.085 > 49 82 Si 0.75000000000000 0.63430372371336 0.97075237377168 28.085 > 49 83 Si 0.61969449241132 0.65934391464197 0.35171184853314 28.085 > 51 84 Si 0.61969449241132 0.65934391464197 0.85171184853314 28.085 > 51 85 Si 0.61969449241132 0.84065608535803 0.10171184853314 28.085 > 53 86 Si 0.61969449241132 0.84065608535803 0.60171184853314 28.085 > 53 87 Si 0.88030550758868 0.84065608535803 0.10171184853314 28.085 > 55 88 Si 0.88030550758868 0.84065608535803 0.60171184853314 28.085 > 55 89 Si 0.37981822747409 0.86046353739978 0.40569350063557 28.085 > 57 90 Si 0.37981822747409 0.86046353739978 0.90569350063557 28.085 > 57 91 Si 0.75000000000000 0.54485132988480 0.36212570718080 28.085 > 59 92 Si 0.75000000000000 0.54485132988480 0.86212570718080 28.085 > 59 93 Si 0.25000000000000 0.97539228441545 0.38903700877278 28.085 > 61 94 Si 0.25000000000000 0.97539228441545 0.88903700877278 28.085 > 61 95 Si 0.25000000000000 0.88274900113886 0.28581483463859 28.085 > 63 96 Si 0.25000000000000 0.88274900113886 0.78581483463859 28.085 > 63 97 Si 0.75000000000000 0.95514867011520 0.11212570718080 28.085 > 65 98 Si 0.75000000000000 0.95514867011520 0.61212570718080 28.085 > 65 99 Si 0.25000000000000 0.52460771558455 0.13903700877278 28.085 > 67 100 Si 0.25000000000000 0.52460771558455 0.63903700877278 28.085 > 67 101 Si 0.25000000000000 0.61725099886114 0.03581483463859 28.085 > 69 102 Si 0.25000000000000 0.61725099886114 0.53581483463859 28.085 > 69 103 Si 0.12018177252591 0.86046353739978 0.40569350063557 28.085 > 71 104 Si 0.12018177252591 0.86046353739978 0.90569350063557 28.085 > 71 105 Si 0.12018177252591 0.63953646260022 0.15569350063557 28.085 > 73 106 Si 0.12018177252591 0.63953646260022 0.65569350063557 28.085 > 73 107 Si 0.88030550758868 0.65934391464197 0.35171184853314 28.085 > 75 108 Si 0.88030550758868 0.65934391464197 0.85171184853314 28.085 > 75 109 Si 0.37981822747409 0.63953646260022 0.15569350063557 28.085 > 77 110 Si 0.37981822747409 0.63953646260022 0.65569350063557 28.085 > 77 111 Si 0.75000000000000 0.86569627628664 0.22075237377168 28.085 > 79 112 Si 0.75000000000000 0.86569627628664 0.72075237377168 28.085 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.2762648 0.0000000 0.0000000 0.0000000 10.7152759 0.0000000 0.0000000 0.0000000 11.1790345 -------------------------- Born effective charges -------------------------- 1 Ba 3.6714408 -0.1433711 -0.0000000 -0.4712523 1.6399739 -0.0000000 0.0000000 0.0000000 1.8320473 2 Ba 2.5074961 0.0000000 -0.0000000 0.0000000 3.3520107 -0.2234076 0.0000000 -0.3584407 3.2295391 3 Ba 2.5074961 0.0000000 -0.0000000 0.0000000 3.3520107 0.2234076 0.0000000 0.3584407 3.2295391 4 Ba 3.6714408 0.1433711 -0.0000000 0.4712523 1.6399739 -0.0000000 0.0000000 0.0000000 1.8320473 5 Na 1.2715731 -0.0055300 -0.0000000 0.2321989 0.7672194 -0.0000000 0.0000000 0.0000000 1.2774290 6 Na 1.2715731 0.0055300 -0.0000000 -0.2321989 0.7672194 -0.0000000 0.0000000 0.0000000 1.2774290 7 Na 1.2081213 -0.0271725 -0.1480411 -0.0420999 1.4981596 0.1219363 -0.1902019 0.1351748 0.9595763 8 Na 1.2081213 0.0271725 -0.1480411 0.0420999 1.4981596 -0.1219363 -0.1902019 -0.1351748 0.9595763 9 Na 1.4820162 0.0000000 -0.0000000 0.0000000 1.3802523 -0.0249545 0.0000000 0.1001161 1.8395310 10 Na 1.4820162 0.0000000 -0.0000000 0.0000000 1.3802523 0.0249545 0.0000000 -0.1001161 1.8395310 11 Na 1.2081213 -0.0271725 0.1480411 -0.0420999 1.4981596 -0.1219363 0.1902019 -0.1351748 0.9595763 12 Na 1.2081213 0.0271725 0.1480411 0.0420999 1.4981596 0.1219363 0.1902019 0.1351748 0.9595763 13 Si -1.3587296 0.0000000 -0.0000000 0.0000000 -1.2053461 -0.1552587 0.0000000 0.1393182 -1.7633389 14 Si -1.4515347 0.2976556 -0.0818459 0.0448652 -1.2177968 0.0538117 -0.0174159 0.3855576 -1.1848650 15 Si -1.4515347 -0.2976556 -0.0818459 -0.0448652 -1.2177968 -0.0538117 -0.0174159 -0.3855576 -1.1848650 16 Si -1.4515347 0.2976556 0.0818459 0.0448652 -1.2177968 -0.0538117 0.0174159 -0.3855576 -1.1848650 17 Si -1.7381750 0.3830678 -0.4305687 0.4428214 -0.9011748 0.2089549 -0.2804093 0.2851238 -0.8961956 18 Si -0.9570766 0.0000000 -0.0000000 0.0000000 -1.8759699 0.1951162 0.0000000 -0.0809875 -1.1889061 19 Si -1.3055805 0.0000000 -0.0000000 0.0000000 -1.7644594 0.0209613 0.0000000 -0.0948799 -0.8943698 20 Si -1.3479625 0.0000000 -0.0000000 0.0000000 -1.0520569 -0.4189540 0.0000000 -0.0622993 -2.0889629 21 Si -0.9570766 0.0000000 -0.0000000 0.0000000 -1.8759699 -0.1951162 0.0000000 0.0809875 -1.1889061 22 Si -1.3055805 0.0000000 -0.0000000 0.0000000 -1.7644594 -0.0209613 0.0000000 0.0948799 -0.8943698 23 Si -1.3479625 0.0000000 -0.0000000 0.0000000 -1.0520569 0.4189540 0.0000000 0.0622993 -2.0889629 24 Si -1.7381750 -0.3830678 0.4305687 -0.4428214 -0.9011748 0.2089549 0.2804093 0.2851238 -0.8961956 25 Si -1.7381750 0.3830678 0.4305687 0.4428214 -0.9011748 -0.2089549 0.2804093 -0.2851238 -0.8961956 26 Si -1.4515347 -0.2976556 0.0818459 -0.0448652 -1.2177968 0.0538117 0.0174159 0.3855576 -1.1848650 27 Si -1.7381750 -0.3830678 -0.4305687 -0.4428214 -0.9011748 -0.2089549 -0.2804093 -0.2851238 -0.8961956 28 Si -1.3587296 0.0000000 -0.0000000 0.0000000 -1.2053461 0.1552587 0.0000000 -0.1393182 -1.7633389 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) 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 ... Generalized regular grid: [ 1 3 60 ] Grid generation matrix: [ 0 5 5 ] [ 3 0 3 ] [ 6 6 0 ] 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: 0.47, Number of G-points: 291, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 42 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 1.106 ( 0.000 0.000 -0.000) 0.000 1.308 ( 0.000 0.000 -0.000) 0.000 1.522 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 -0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.632 ( 0.000 0.000 -0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.182 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.289 ( 0.000 0.000 -0.000) 0.000 2.346 ( 0.000 0.000 -0.000) 0.000 2.392 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.622 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 -0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.844 ( 0.000 0.000 0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.309 ( 0.000 0.000 0.000) 0.000 3.379 ( 0.000 0.000 -0.000) 0.000 3.392 ( 0.000 0.000 -0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.516 ( 0.000 0.000 -0.000) 0.000 3.527 ( 0.000 0.000 0.000) 0.000 3.546 ( 0.000 0.000 0.000) 0.000 3.703 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 3.794 ( 0.000 0.000 -0.000) 0.000 3.882 ( 0.000 0.000 -0.000) 0.000 4.030 ( 0.000 0.000 -0.000) 0.000 4.056 ( 0.000 0.000 0.000) 0.000 4.063 ( 0.000 0.000 0.000) 0.000 4.076 ( 0.000 0.000 -0.000) 0.000 4.136 ( 0.000 0.000 0.000) 0.000 4.242 ( 0.000 0.000 -0.000) 0.000 4.298 ( 0.000 0.000 -0.000) 0.000 4.346 ( 0.000 0.000 -0.000) 0.000 4.395 ( 0.000 0.000 0.000) 0.000 4.398 ( 0.000 0.000 0.000) 0.000 4.523 ( 0.000 0.000 0.000) 0.000 4.593 ( 0.000 0.000 0.000) 0.000 4.642 ( 0.000 0.000 -0.000) 0.000 4.756 ( 0.000 0.000 -0.000) 0.000 4.786 ( 0.000 0.000 0.000) 0.000 4.796 ( 0.000 0.000 -0.000) 0.000 4.884 ( 0.000 0.000 0.000) 0.000 4.969 ( 0.000 0.000 -0.000) 0.000 5.236 ( 0.000 0.000 -0.000) 0.000 5.302 ( 0.000 0.000 -0.000) 0.000 6.034 ( 0.000 0.000 -0.000) 0.000 6.167 ( 0.000 0.000 0.000) 0.000 6.326 ( 0.000 0.000 0.000) 0.000 6.532 ( 0.000 0.000 0.000) 0.000 8.143 ( 0.000 0.000 0.000) 0.000 8.143 ( 0.000 0.000 0.000) 0.000 8.374 ( 0.000 0.000 0.000) 0.000 8.508 ( 0.000 0.000 0.000) 0.000 8.993 ( 0.000 0.000 0.000) 0.000 9.089 ( 0.000 0.000 0.000) 0.000 9.210 ( 0.000 0.000 0.000) 0.000 9.360 ( 0.000 0.000 -0.000) 0.000 10.197 ( 0.000 0.000 -0.000) 0.000 10.200 ( 0.000 0.000 0.000) 0.000 10.764 ( 0.000 0.000 -0.000) 0.000 10.781 ( 0.000 0.000 0.000) 0.000 10.931 ( 0.000 0.000 0.000) 0.000 10.953 ( 0.000 0.000 0.000) 0.000 11.313 ( 0.000 0.000 -0.000) 0.000 11.355 ( 0.000 0.000 0.000) 0.000 11.451 ( 0.000 0.000 0.000) 0.000 11.473 ( 0.000 0.000 0.000) 0.000 11.491 ( 0.000 0.000 -0.000) 0.000 11.511 ( 0.000 0.000 0.000) 0.000 14.553 ( 0.000 0.000 -0.000) 0.000 14.571 ( 0.000 0.000 0.000) 0.000 14.585 ( 0.000 0.000 0.000) 0.000 14.597 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.00 0.33 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( -0.000 -3.993 4.754) 6.208 0.989 ( 0.000 -7.712 17.188) 18.838 1.148 ( 0.000 2.512 1.759) 3.067 1.342 ( 0.000 -0.367 0.726) 0.813 1.408 ( -0.000 -2.864 1.777) 3.370 1.562 ( -0.000 -5.953 2.244) 6.362 1.587 ( 0.000 -7.028 12.780) 14.585 1.664 ( 0.000 6.953 7.071) 9.917 1.666 ( 0.000 0.952 2.097) 2.303 1.774 ( 0.000 0.775 0.720) 1.058 1.941 ( 0.000 0.964 0.307) 1.012 2.113 ( 0.000 -3.067 6.883) 7.536 2.162 ( 0.000 4.327 -1.734) 4.662 2.212 ( 0.000 0.391 3.357) 3.380 2.275 ( 0.000 2.687 -3.140) 4.133 2.349 ( -0.000 -2.821 1.948) 3.429 2.409 ( 0.000 0.101 -0.113) 0.151 2.455 ( -0.000 -1.519 0.513) 1.604 2.504 ( -0.000 -1.762 0.759) 1.918 2.633 ( -0.000 -1.655 -0.311) 1.684 2.635 ( 0.000 2.362 2.585) 3.501 2.819 ( -0.000 -7.722 3.989) 8.691 3.002 ( 0.000 2.625 -0.751) 2.730 3.012 ( 0.000 2.236 -0.073) 2.238 3.074 ( -0.000 -0.765 -0.442) 0.884 3.227 ( 0.000 3.560 -4.940) 6.089 3.256 ( 0.000 2.376 1.216) 2.669 3.374 ( -0.000 1.142 -3.761) 3.931 3.397 ( -0.000 -2.538 -0.151) 2.542 3.448 ( 0.000 2.882 1.261) 3.146 3.554 ( 0.000 5.209 -2.446) 5.755 3.627 ( 0.000 1.357 2.811) 3.122 3.686 ( -0.000 -0.618 -2.631) 2.702 3.734 ( 0.000 3.047 -1.168) 3.264 3.797 ( -0.000 -1.234 0.861) 1.505 3.931 ( -0.000 -4.172 -0.596) 4.214 3.970 ( 0.000 3.813 -0.282) 3.823 4.001 ( 0.000 -0.115 0.667) 0.676 4.089 ( -0.000 -0.736 -4.534) 4.593 4.101 ( -0.000 -3.097 1.953) 3.661 4.207 ( -0.000 -1.756 -1.128) 2.087 4.256 ( -0.000 -0.155 -0.468) 0.493 4.260 ( 0.000 0.234 1.243) 1.265 4.344 ( 0.000 2.316 0.522) 2.374 4.398 ( -0.000 -1.001 -0.561) 1.148 4.432 ( 0.000 0.208 1.310) 1.327 4.558 ( 0.000 3.163 0.757) 3.252 4.588 ( -0.000 -2.211 0.502) 2.267 4.691 ( -0.000 -1.251 -3.160) 3.398 4.718 ( 0.000 3.465 1.025) 3.613 4.771 ( -0.000 -2.461 -1.559) 2.914 4.848 ( -0.000 -1.096 0.463) 1.190 4.928 ( -0.000 -2.438 -0.946) 2.616 5.190 ( 0.000 1.080 -1.075) 1.524 5.295 ( 0.000 2.569 1.307) 2.882 5.338 ( 0.000 1.132 -0.395) 1.199 6.113 ( 0.000 1.075 3.980) 4.123 6.264 ( -0.000 -1.060 -3.482) 3.640 6.307 ( 0.000 0.236 3.947) 3.955 6.495 ( -0.000 -2.810 -5.600) 6.266 8.148 ( -0.000 -0.233 -0.033) 0.235 8.171 ( -0.000 -0.872 0.401) 0.959 8.405 ( 0.000 -0.195 0.724) 0.750 8.464 ( -0.000 0.492 -1.060) 1.168 9.033 ( 0.000 -0.482 1.131) 1.229 9.094 ( 0.000 0.364 0.179) 0.405 9.245 ( 0.000 -0.643 0.973) 1.166 9.330 ( 0.000 0.637 -0.807) 1.028 10.176 ( -0.000 -0.045 -0.649) 0.651 10.192 ( -0.000 -0.145 -0.375) 0.402 10.763 ( 0.000 -0.006 0.014) 0.015 10.781 ( 0.000 0.496 -0.265) 0.562 10.930 ( -0.000 0.023 -0.176) 0.177 10.947 ( -0.000 0.049 -0.144) 0.152 11.316 ( -0.000 -0.207 0.047) 0.212 11.350 ( 0.000 0.231 -0.136) 0.269 11.457 ( 0.000 0.237 0.477) 0.533 11.480 ( -0.000 -0.137 -0.579) 0.595 11.483 ( 0.000 -0.057 0.233) 0.240 11.511 ( 0.000 0.320 -0.005) 0.320 14.564 ( 0.000 0.195 0.474) 0.513 14.575 ( -0.000 -0.097 -0.133) 0.165 14.597 ( 0.000 -0.139 0.354) 0.380 14.613 ( 0.000 -0.120 0.509) 0.522 ======================= Grid point 3 (3/42) ======================= q-point: (-0.02 -0.15 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 14.622 9.582 -11.342) 20.839 0.867 ( 15.119 10.645 -12.686) 22.424 1.167 ( 5.816 -1.546 -0.642) 6.052 1.277 ( 11.536 8.058 -7.822) 16.099 1.376 ( 3.880 3.370 -4.154) 6.609 1.502 ( 2.148 -0.434 -1.803) 2.838 1.593 ( 6.922 0.186 -2.812) 7.474 1.635 ( 3.036 1.362 1.967) 3.865 1.676 ( 6.152 0.510 -2.091) 6.518 1.821 ( 7.781 0.969 -3.533) 8.600 1.970 ( 0.915 -1.793 -0.019) 2.013 2.016 ( 0.881 0.231 -3.259) 3.384 2.128 ( -5.741 -2.400 -1.433) 6.385 2.169 ( 0.300 -2.404 0.291) 2.440 2.278 ( -3.707 -0.429 -1.520) 4.029 2.305 ( -1.487 -5.246 0.179) 5.455 2.369 ( -1.631 -0.509 -2.030) 2.653 2.431 ( -2.115 1.969 -0.376) 2.914 2.459 ( -0.229 0.574 0.079) 0.623 2.575 ( -3.884 -0.414 -1.122) 4.064 2.645 ( 0.485 0.648 2.771) 2.887 2.737 ( -2.625 5.383 1.084) 6.087 2.952 ( 1.325 -1.253 -4.131) 4.515 3.027 ( -0.551 -0.724 -2.637) 2.789 3.044 ( 1.952 -2.152 -2.910) 4.113 3.223 ( -5.584 -5.433 2.372) 8.144 3.258 ( -3.192 -0.573 2.241) 3.943 3.384 ( -2.703 -0.056 -0.588) 2.767 3.429 ( -0.303 1.827 0.419) 1.899 3.492 ( 0.782 -1.090 4.956) 5.134 3.560 ( -1.517 -3.860 0.454) 4.172 3.629 ( 1.949 -2.672 0.009) 3.307 3.691 ( -0.106 -0.408 -1.375) 1.439 3.735 ( 0.356 0.680 -0.849) 1.144 3.825 ( -0.852 1.558 2.412) 2.995 3.883 ( -2.292 0.191 0.447) 2.343 3.939 ( -0.010 -1.885 -0.766) 2.035 4.002 ( -1.380 -0.594 -0.719) 1.666 4.072 ( -0.965 1.495 -0.332) 1.810 4.148 ( -2.916 -0.786 1.210) 3.253 4.210 ( -0.390 0.277 0.025) 0.480 4.239 ( 1.949 -0.901 -2.445) 3.254 4.291 ( -1.047 0.572 -0.577) 1.325 4.322 ( -0.196 -0.485 1.064) 1.186 4.382 ( -0.846 -0.125 -1.092) 1.388 4.498 ( 3.845 1.466 0.329) 4.128 4.515 ( -0.221 -2.727 -0.073) 2.737 4.590 ( 1.053 2.020 -0.639) 2.365 4.668 ( -2.379 -2.535 -0.032) 3.477 4.722 ( -0.673 1.653 1.148) 2.123 4.809 ( -1.305 1.885 2.591) 3.460 4.838 ( -0.099 -0.097 -2.083) 2.088 4.967 ( 0.360 3.615 0.362) 3.651 5.084 ( -3.303 2.081 -3.209) 5.053 5.286 ( 1.735 -1.516 0.036) 2.305 5.348 ( 1.211 -0.711 0.964) 1.703 6.151 ( 4.909 -4.008 1.473) 6.506 6.237 ( 0.407 -1.300 -2.811) 3.124 6.326 ( 0.600 0.811 1.825) 2.085 6.582 ( -3.476 3.977 5.415) 7.565 8.152 ( 0.138 0.546 0.178) 0.590 8.163 ( 0.008 0.945 -0.325) 0.999 8.391 ( -0.109 0.668 -0.435) 0.805 8.476 ( -0.682 -1.063 0.766) 1.477 9.018 ( 0.595 0.520 -1.012) 1.284 9.086 ( -0.224 -0.442 -0.361) 0.613 9.236 ( 0.694 0.773 -0.619) 1.210 9.341 ( -0.368 -0.796 0.579) 1.051 10.191 ( 0.088 -0.010 0.606) 0.613 10.199 ( -0.065 0.278 0.504) 0.580 10.764 ( 0.045 -0.095 0.046) 0.115 10.777 ( -0.399 -0.389 -0.011) 0.557 10.932 ( -0.148 0.096 0.117) 0.212 10.946 ( -0.304 -0.198 0.103) 0.377 11.320 ( 0.391 0.254 -0.016) 0.467 11.354 ( 0.099 -0.277 0.090) 0.307 11.447 ( -0.231 -0.211 -0.189) 0.365 11.479 ( 0.085 -0.059 -0.074) 0.128 11.490 ( -0.035 0.231 0.341) 0.413 11.511 ( 0.088 -0.343 -0.339) 0.490 14.559 ( 0.325 -0.116 -0.391) 0.521 14.577 ( 0.198 0.100 -0.176) 0.283 14.589 ( -0.141 0.030 -0.212) 0.256 14.599 ( -0.317 0.221 -0.411) 0.565 ======================= Grid point 4 (4/42) ======================= q-point: (-0.02 0.18 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 19.518 0.000 14.773) 24.479 0.745 ( 18.655 0.000 14.351) 23.536 1.133 ( 22.897 0.000 19.168) 29.861 1.192 ( 4.965 0.000 1.037) 5.072 1.370 ( -0.277 -0.000 1.936) 1.956 1.498 ( 4.660 0.000 -1.277) 4.832 1.584 ( 3.354 0.000 -4.499) 5.612 1.650 ( 1.589 0.000 3.583) 3.920 1.685 ( 5.080 0.000 1.771) 5.379 1.818 ( 5.806 0.000 5.817) 8.219 1.917 ( 4.343 0.000 2.704) 5.116 2.076 ( 0.350 0.000 -3.713) 3.729 2.153 ( -7.624 -0.000 1.127) 7.707 2.181 ( -0.515 -0.000 -0.672) 0.846 2.261 ( -2.588 -0.000 2.969) 3.939 2.373 ( -3.770 -0.000 1.043) 3.911 2.375 ( -0.027 0.000 -1.103) 1.103 2.428 ( -1.119 -0.000 2.482) 2.722 2.448 ( -0.456 -0.000 -2.113) 2.162 2.586 ( -2.775 -0.000 -1.457) 3.134 2.629 ( -0.389 -0.000 -0.173) 0.426 2.676 ( -2.189 -0.000 -2.415) 3.259 2.963 ( 1.876 0.000 5.946) 6.235 3.049 ( 1.621 0.000 1.779) 2.407 3.074 ( -0.599 -0.000 2.259) 2.337 3.225 ( -4.293 -0.000 0.956) 4.398 3.314 ( -4.511 -0.000 -6.575) 7.974 3.348 ( -4.841 -0.000 3.360) 5.893 3.446 ( -0.849 -0.000 -5.481) 5.546 3.475 ( -2.164 -0.000 -3.980) 4.530 3.630 ( 2.878 0.000 2.074) 3.547 3.642 ( -0.228 -0.000 0.947) 0.974 3.696 ( -2.566 -0.000 1.978) 3.240 3.709 ( 1.777 0.000 -2.751) 3.275 3.818 ( -3.925 -0.000 -0.676) 3.982 3.856 ( 1.899 0.000 -2.504) 3.143 3.968 ( -0.097 -0.000 -0.106) 0.144 4.027 ( -1.640 -0.000 0.603) 1.747 4.095 ( -1.139 -0.000 1.613) 1.975 4.109 ( 1.470 0.000 0.875) 1.711 4.214 ( -0.356 -0.000 0.031) 0.357 4.250 ( 1.974 0.000 2.476) 3.167 4.268 ( 2.099 0.000 2.823) 3.518 4.353 ( -0.223 -0.000 -2.920) 2.928 4.377 ( -3.552 -0.000 0.230) 3.560 4.476 ( 3.681 0.000 0.375) 3.700 4.525 ( -1.261 -0.000 0.442) 1.336 4.589 ( 2.002 0.000 -0.831) 2.167 4.685 ( -3.626 -0.000 -0.425) 3.651 4.716 ( -1.657 -0.000 -0.283) 1.681 4.776 ( -1.605 -0.000 -0.673) 1.740 4.867 ( 0.935 0.000 0.426) 1.027 4.907 ( 0.974 0.000 0.410) 1.057 5.062 ( -4.477 -0.000 5.540) 7.123 5.304 ( -0.790 -0.000 0.308) 0.848 5.353 ( 1.421 0.000 -1.098) 1.796 6.179 ( 2.718 0.000 -0.084) 2.720 6.303 ( 1.053 0.000 -4.652) 4.770 6.316 ( 0.717 0.000 -1.741) 1.883 6.508 ( -0.052 0.000 -2.012) 2.013 8.147 ( 0.313 0.000 -0.003) 0.313 8.152 ( 0.224 0.000 0.402) 0.460 8.383 ( 0.092 0.000 0.772) 0.777 8.487 ( -0.783 -0.000 -1.082) 1.335 9.014 ( 0.660 0.000 1.043) 1.234 9.090 ( -0.270 -0.000 0.349) 0.441 9.229 ( 0.785 0.000 0.644) 1.016 9.348 ( -0.490 -0.000 -0.639) 0.806 10.191 ( 0.144 0.000 -0.662) 0.678 10.196 ( -0.034 -0.000 -0.412) 0.414 10.764 ( 0.056 0.000 -0.091) 0.107 10.782 ( -0.717 -0.000 0.069) 0.720 10.930 ( -0.043 -0.000 -0.033) 0.054 10.948 ( -0.310 -0.000 -0.166) 0.352 11.318 ( 0.407 0.000 0.024) 0.408 11.357 ( 0.054 0.000 -0.091) 0.105 11.449 ( -0.327 -0.000 0.152) 0.361 11.480 ( 0.289 0.000 0.385) 0.481 11.487 ( -0.148 -0.000 -0.609) 0.627 11.515 ( -0.043 -0.000 0.381) 0.383 14.560 ( 0.257 0.000 0.409) 0.483 14.576 ( 0.245 0.000 0.218) 0.328 14.588 ( 0.044 0.000 0.181) 0.187 14.597 ( -0.415 -0.000 0.435) 0.601 ======================= Grid point 5 (5/42) ======================= q-point: (-0.02 0.52 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 14.648 0.545 0.153) 14.659 1.205 ( 3.551 0.567 -0.647) 3.654 1.332 ( 1.583 0.349 2.925) 3.344 1.358 ( 5.948 -0.292 4.956) 7.748 1.440 ( 0.525 -1.474 1.427) 2.118 1.597 ( 2.932 2.507 -3.533) 5.231 1.660 ( 0.144 -1.706 4.426) 4.746 1.742 ( 1.482 2.981 0.006) 3.329 1.756 ( 2.791 1.217 -2.306) 3.819 1.823 ( 3.260 -1.228 -0.763) 3.566 1.944 ( -1.873 1.224 -1.087) 2.488 2.104 ( -1.174 -0.298 -0.609) 1.356 2.143 ( -2.760 1.558 -1.285) 3.420 2.249 ( -1.865 -3.004 1.215) 3.738 2.277 ( 2.538 0.332 -1.950) 3.217 2.353 ( -0.917 -2.138 -1.148) 2.595 2.427 ( -0.275 1.724 1.830) 2.529 2.499 ( -1.081 -0.652 1.891) 2.273 2.546 ( -2.938 -1.929 0.850) 3.616 2.600 ( -0.081 0.236 1.848) 1.865 2.665 ( -0.666 2.087 -0.430) 2.232 2.835 ( -2.302 -5.918 3.766) 7.382 2.964 ( -2.321 1.629 0.086) 2.837 2.989 ( 1.489 -0.691 -1.822) 2.452 3.061 ( 0.587 1.274 -2.504) 2.870 3.145 ( 0.688 4.012 -0.760) 4.141 3.283 ( -0.182 -0.277 -0.865) 0.926 3.321 ( -0.633 0.322 -0.005) 0.710 3.391 ( 0.632 -3.204 -1.470) 3.581 3.488 ( -1.097 1.369 1.418) 2.256 3.517 ( 2.576 -1.005 0.914) 2.912 3.606 ( -1.592 1.507 -1.811) 2.843 3.695 ( 0.105 1.794 -0.659) 1.914 3.718 ( 1.704 0.984 -0.057) 1.968 3.788 ( 0.765 -1.493 -1.588) 2.310 3.869 ( -4.693 -1.140 1.029) 4.938 3.960 ( -0.287 0.370 -0.171) 0.498 4.008 ( 0.558 0.025 -0.611) 0.828 4.090 ( 1.381 -1.741 -1.436) 2.646 4.125 ( 2.152 -2.151 -0.078) 3.044 4.177 ( -2.277 1.773 0.068) 2.887 4.267 ( 0.249 0.517 -0.383) 0.690 4.311 ( -0.775 -0.515 0.275) 0.970 4.335 ( 3.956 -0.061 0.677) 4.014 4.414 ( -0.573 0.802 -0.579) 1.143 4.489 ( 1.339 0.966 1.056) 1.960 4.512 ( 0.630 -0.024 -0.916) 1.112 4.613 ( 0.964 -1.432 -0.800) 1.903 4.653 ( -0.979 -0.077 0.675) 1.192 4.678 ( -3.209 1.046 0.565) 3.423 4.775 ( -0.174 -0.587 2.025) 2.116 4.852 ( 0.133 0.169 -0.431) 0.482 4.959 ( 1.881 0.229 1.091) 2.187 5.146 ( -4.136 0.100 -0.515) 4.169 5.252 ( -1.491 -0.230 -0.816) 1.716 5.305 ( -1.981 0.173 -0.069) 1.990 6.192 ( 1.625 -0.110 -2.333) 2.845 6.222 ( 0.880 0.156 2.034) 2.221 6.377 ( 0.155 0.457 -0.307) 0.572 6.410 ( -0.844 -0.494 1.151) 1.510 8.150 ( 0.055 0.235 0.227) 0.331 8.174 ( -0.375 -0.334 0.208) 0.544 8.416 ( -0.010 0.302 0.210) 0.368 8.442 ( -0.564 -0.218 -0.339) 0.694 9.056 ( 0.649 0.027 0.323) 0.726 9.092 ( -0.152 -0.016 -0.285) 0.323 9.267 ( 0.601 0.021 0.499) 0.782 9.312 ( -0.401 -0.029 -0.499) 0.641 10.170 ( 0.069 -0.013 0.002) 0.070 10.185 ( -0.263 0.016 0.082) 0.276 10.763 ( -0.052 -0.042 -0.004) 0.067 10.771 ( -0.336 0.037 -0.151) 0.371 10.927 ( -0.033 0.062 -0.008) 0.071 10.941 ( -0.306 -0.065 -0.062) 0.319 11.324 ( 0.520 0.025 0.175) 0.549 11.348 ( 0.034 -0.032 -0.191) 0.196 11.459 ( -0.348 0.064 -0.062) 0.359 11.463 ( -0.463 -0.081 -0.051) 0.473 11.497 ( 0.764 -0.002 0.156) 0.779 11.514 ( 0.268 0.045 -0.202) 0.339 14.573 ( 0.325 -0.001 -0.210) 0.387 14.576 ( 0.345 0.062 0.175) 0.392 14.598 ( -0.212 -0.056 0.005) 0.219 14.615 ( -0.409 -0.007 0.096) 0.420 ======================= Grid point 6 (6/42) ======================= q-point: (-0.03 -0.30 0.70) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 1.504 1.640 -0.109) 2.227 1.250 ( 1.413 0.754 0.367) 1.642 1.375 ( 3.524 3.314 -4.100) 6.342 1.510 ( 2.902 4.172 -3.259) 6.037 1.540 ( 2.668 0.654 1.024) 2.932 1.583 ( 5.563 0.248 -5.588) 7.889 1.700 ( 1.601 0.581 -1.495) 2.267 1.741 ( -1.100 -0.787 3.174) 3.450 1.808 ( -2.229 0.378 -0.247) 2.275 1.901 ( 2.927 -2.346 0.138) 3.753 1.962 ( 1.245 1.751 -0.242) 2.162 2.031 ( 0.949 -4.205 -1.317) 4.508 2.085 ( -2.762 -3.696 -1.956) 5.011 2.155 ( 1.708 0.384 2.660) 3.185 2.283 ( 1.833 2.077 -4.345) 5.153 2.339 ( -0.886 0.360 -4.028) 4.140 2.373 ( 0.441 -0.616 -4.281) 4.348 2.454 ( -2.942 -0.072 -0.795) 3.048 2.496 ( -2.806 -1.062 -0.928) 3.140 2.555 ( -1.488 -0.480 -3.045) 3.423 2.635 ( 2.555 3.478 2.836) 5.164 2.739 ( -5.003 -0.297 -0.295) 5.021 2.944 ( -0.901 0.473 -1.693) 1.975 2.999 ( -0.434 0.934 -0.411) 1.109 3.113 ( 3.152 -3.076 -1.950) 4.816 3.177 ( 3.797 5.063 -2.509) 6.808 3.236 ( -3.386 -6.086 0.532) 6.985 3.300 ( -1.396 -0.326 0.281) 1.461 3.406 ( 3.339 1.188 -0.248) 3.553 3.476 ( -2.478 1.649 -0.949) 3.124 3.534 ( -0.969 0.029 -3.106) 3.254 3.576 ( -1.000 -1.631 1.418) 2.381 3.695 ( 0.696 0.326 -1.262) 1.478 3.739 ( -3.025 1.022 2.165) 3.858 3.778 ( 0.150 -0.779 1.222) 1.458 3.822 ( 0.951 -1.379 1.752) 2.424 3.952 ( 3.971 -1.809 -3.523) 5.608 4.025 ( 0.907 0.108 -0.910) 1.290 4.071 ( -0.607 -1.180 -0.863) 1.583 4.096 ( -0.688 -0.026 -0.169) 0.709 4.159 ( -0.981 1.104 -1.433) 2.058 4.252 ( 0.094 0.506 -0.493) 0.713 4.308 ( 1.544 -0.048 -1.744) 2.329 4.356 ( -0.941 0.547 0.086) 1.092 4.444 ( 1.543 -2.025 -2.000) 3.237 4.489 ( 0.548 0.656 1.809) 2.001 4.524 ( -0.160 -1.417 -1.523) 2.087 4.601 ( -1.255 -0.312 0.382) 1.348 4.656 ( -0.185 0.039 1.268) 1.282 4.711 ( -0.180 2.747 3.010) 4.079 4.783 ( 1.358 1.534 0.072) 2.050 4.867 ( -2.008 -0.529 1.515) 2.570 4.971 ( -2.547 1.360 -1.244) 3.144 5.043 ( -1.358 -0.921 1.251) 2.064 5.271 ( 0.743 -1.072 2.147) 2.512 5.310 ( -0.010 0.498 3.505) 3.540 6.175 ( 1.929 -0.631 -1.759) 2.686 6.292 ( 0.008 0.384 1.526) 1.573 6.311 ( -0.097 0.075 -2.456) 2.459 6.474 ( -1.075 0.345 4.227) 4.375 8.158 ( 0.146 0.268 0.285) 0.418 8.166 ( -0.603 -0.001 0.171) 0.627 8.407 ( -0.132 0.216 -0.658) 0.705 8.439 ( -0.104 -0.297 0.684) 0.753 9.061 ( 0.199 0.388 -1.114) 1.196 9.081 ( 0.001 -0.355 -0.284) 0.454 9.275 ( 0.067 0.481 -0.793) 0.930 9.308 ( 0.065 -0.498 0.753) 0.906 10.180 ( 0.180 -0.029 0.640) 0.666 10.186 ( -0.302 0.089 0.650) 0.722 10.763 ( 0.098 -0.014 0.070) 0.121 10.765 ( -0.174 -0.077 0.101) 0.215 10.930 ( 0.146 0.031 0.115) 0.188 10.934 ( -0.299 -0.088 0.060) 0.317 11.336 ( 0.207 0.215 -0.208) 0.364 11.347 ( 0.093 -0.215 0.249) 0.342 11.446 ( -0.113 -0.063 -0.362) 0.385 11.465 ( -0.103 -0.042 0.635) 0.644 11.503 ( 0.072 0.133 -0.653) 0.671 11.516 ( 0.296 -0.122 -0.105) 0.337 14.577 ( 0.584 0.070 -0.383) 0.702 14.584 ( 0.008 -0.036 -0.164) 0.168 14.589 ( -0.036 -0.157 -0.345) 0.380 14.602 ( -0.571 0.165 -0.242) 0.642 ======================= Grid point 7 (7/42) ======================= q-point: (-0.03 0.03 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 16.955 1.080 -0.000) 16.990 1.100 ( 15.136 5.230 -0.000) 16.014 1.264 ( 0.260 -0.985 0.000) 1.018 1.318 ( 1.821 0.600 -0.000) 1.918 1.497 ( 2.121 6.266 -0.000) 6.616 1.580 ( 6.548 -2.480 0.000) 7.002 1.646 ( 4.777 3.419 -0.000) 5.874 1.728 ( -2.611 2.567 -0.000) 3.661 1.742 ( 0.005 2.324 -0.000) 2.324 1.930 ( -4.753 -4.510 0.000) 6.552 1.993 ( -0.646 -0.238 0.000) 0.688 2.012 ( 3.277 -4.729 0.000) 5.753 2.062 ( 10.930 -3.381 0.000) 11.441 2.101 ( -0.186 1.408 -0.000) 1.420 2.228 ( -0.665 -1.567 0.000) 1.703 2.282 ( -0.739 2.159 -0.000) 2.282 2.294 ( -1.234 -2.605 0.000) 2.883 2.357 ( -2.409 4.022 -0.000) 4.688 2.442 ( -4.211 0.112 0.000) 4.212 2.531 ( 0.095 -2.060 0.000) 2.062 2.703 ( -1.674 2.126 -0.000) 2.706 2.725 ( 2.143 2.712 -0.000) 3.457 2.900 ( 0.216 1.727 -0.000) 1.740 2.954 ( -0.701 0.844 -0.000) 1.097 3.081 ( -4.240 -2.571 0.000) 4.959 3.112 ( -1.398 -5.457 0.000) 5.633 3.209 ( -0.705 -0.836 0.000) 1.094 3.327 ( 0.800 5.192 -0.000) 5.253 3.400 ( -4.432 -2.768 0.000) 5.225 3.469 ( -7.223 -4.987 0.000) 8.777 3.513 ( -1.087 2.266 -0.000) 2.513 3.630 ( -0.325 -4.149 0.000) 4.162 3.705 ( -2.179 3.511 -0.000) 4.132 3.776 ( 2.608 -1.285 0.000) 2.908 3.815 ( 3.587 0.898 -0.000) 3.697 3.894 ( -3.745 0.081 0.000) 3.746 3.919 ( -0.053 0.407 -0.000) 0.411 3.949 ( 0.774 -2.928 0.000) 3.028 4.005 ( -2.776 0.201 -0.000) 2.784 4.091 ( -1.314 1.387 -0.000) 1.911 4.225 ( 1.361 0.111 -0.000) 1.366 4.253 ( -1.192 1.192 -0.000) 1.686 4.283 ( 3.071 -0.086 -0.000) 3.072 4.312 ( -0.619 0.474 -0.000) 0.780 4.361 ( -1.916 -1.213 0.000) 2.268 4.403 ( -3.716 -0.765 0.000) 3.794 4.552 ( 0.726 -2.499 0.000) 2.602 4.645 ( -0.119 0.332 -0.000) 0.352 4.678 ( 2.789 -1.651 0.000) 3.241 4.769 ( 2.250 1.269 -0.000) 2.583 4.793 ( 3.215 1.859 -0.000) 3.714 4.836 ( -1.093 0.951 -0.000) 1.449 4.943 ( -1.746 2.662 -0.000) 3.184 5.060 ( 0.124 0.174 -0.000) 0.214 5.340 ( 1.714 3.329 -0.000) 3.744 5.405 ( 2.073 -2.028 0.000) 2.900 6.189 ( -0.111 1.119 -0.000) 1.124 6.242 ( -0.842 -5.499 0.000) 5.563 6.354 ( 0.262 0.429 -0.000) 0.502 6.563 ( -1.542 1.756 -0.000) 2.337 8.158 ( 0.328 0.260 -0.000) 0.419 8.164 ( 0.279 0.365 -0.000) 0.459 8.388 ( 0.265 0.686 -0.000) 0.736 8.466 ( -0.840 -0.906 0.000) 1.235 9.020 ( 0.590 0.315 -0.000) 0.669 9.074 ( -0.416 -0.257 0.000) 0.489 9.246 ( 0.739 0.448 -0.000) 0.864 9.335 ( -0.612 -0.421 0.000) 0.743 10.201 ( 0.198 -0.041 0.000) 0.202 10.205 ( -0.040 0.132 -0.000) 0.138 10.766 ( 0.123 -0.108 0.000) 0.163 10.771 ( -0.266 -0.037 0.000) 0.269 10.932 ( 0.094 0.111 -0.000) 0.146 10.940 ( -0.352 -0.188 0.000) 0.399 11.328 ( 0.297 0.126 -0.000) 0.323 11.356 ( -0.027 -0.096 0.000) 0.100 11.440 ( -0.203 -0.066 0.000) 0.213 11.482 ( 0.297 0.080 -0.000) 0.308 11.493 ( -0.334 -0.102 0.000) 0.349 11.503 ( 0.005 -0.003 0.000) 0.006 14.563 ( 0.426 0.040 -0.000) 0.428 14.577 ( -0.060 -0.114 0.000) 0.129 14.581 ( -0.261 -0.001 0.000) 0.261 14.592 ( 0.003 0.179 -0.000) 0.179 ======================= Grid point 8 (8/42) ======================= q-point: (-0.03 0.37 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 3.561 0.000 2.499) 4.351 1.254 ( 1.580 0.000 -0.866) 1.802 1.355 ( 12.876 0.000 7.988) 15.152 1.360 ( 6.456 0.000 4.646) 7.954 1.541 ( 4.951 0.000 2.453) 5.526 1.577 ( 5.458 0.000 -3.106) 6.280 1.686 ( -2.146 -0.000 6.307) 6.662 1.785 ( -1.840 -0.000 0.597) 1.934 1.804 ( 3.190 0.000 1.591) 3.565 1.928 ( -1.115 -0.000 -4.520) 4.656 1.971 ( -2.752 -0.000 1.762) 3.268 2.011 ( -0.714 -0.000 -1.235) 1.427 2.173 ( -4.105 -0.000 -1.301) 4.306 2.230 ( 2.352 0.000 6.733) 7.132 2.255 ( -2.278 -0.000 -4.341) 4.902 2.348 ( -0.610 -0.000 2.943) 3.005 2.360 ( 2.276 0.000 4.897) 5.400 2.427 ( 3.663 0.000 0.001) 3.663 2.462 ( -0.932 -0.000 2.891) 3.037 2.513 ( -1.382 -0.000 1.706) 2.196 2.639 ( -0.866 -0.000 1.598) 1.817 2.650 ( 3.486 0.000 5.278) 6.325 2.977 ( -4.805 -0.000 -4.218) 6.394 3.048 ( -1.965 -0.000 2.206) 2.955 3.085 ( -0.672 -0.000 -2.209) 2.309 3.207 ( -4.618 -0.000 1.495) 4.854 3.258 ( 4.326 0.000 2.904) 5.210 3.294 ( -2.224 -0.000 -2.224) 3.146 3.381 ( 2.364 0.000 -1.589) 2.848 3.415 ( 0.290 0.000 3.829) 3.840 3.565 ( -0.031 0.000 -4.087) 4.087 3.628 ( -3.797 -0.000 0.787) 3.878 3.688 ( -0.193 -0.000 0.030) 0.195 3.730 ( 1.290 0.000 -0.072) 1.292 3.788 ( -0.939 -0.000 1.083) 1.434 3.805 ( -0.580 -0.000 -2.875) 2.933 4.014 ( 2.461 0.000 0.700) 2.559 4.029 ( -0.252 -0.000 2.102) 2.117 4.076 ( -4.980 -0.000 3.923) 6.339 4.138 ( -1.761 -0.000 -0.572) 1.851 4.217 ( -0.691 -0.000 -0.838) 1.086 4.290 ( -2.409 -0.000 -0.886) 2.567 4.310 ( -0.139 -0.000 2.185) 2.190 4.321 ( 1.602 0.000 2.370) 2.861 4.409 ( 2.178 0.000 3.526) 4.144 4.463 ( 0.800 0.000 -3.906) 3.987 4.550 ( -1.084 -0.000 3.229) 3.406 4.596 ( -2.073 -0.000 -2.595) 3.321 4.628 ( 1.702 0.000 -2.888) 3.352 4.718 ( 1.920 0.000 -4.624) 5.007 4.723 ( 3.462 0.000 1.981) 3.989 4.876 ( -1.661 -0.000 -0.004) 1.661 4.948 ( 0.772 0.000 2.167) 2.300 5.043 ( -2.238 -0.000 -0.026) 2.238 5.271 ( -0.975 -0.000 -1.166) 1.520 5.315 ( 0.476 0.000 -4.545) 4.570 6.205 ( -0.300 -0.000 0.265) 0.400 6.288 ( 0.837 0.000 -2.885) 3.004 6.305 ( 0.033 -0.000 3.832) 3.832 6.459 ( 0.406 0.000 -3.339) 3.364 8.153 ( 0.375 0.000 -0.062) 0.381 8.161 ( 0.057 0.000 0.034) 0.067 8.404 ( 0.153 0.000 0.911) 0.924 8.446 ( -0.686 -0.000 -1.079) 1.279 9.053 ( 0.726 0.000 1.234) 1.432 9.089 ( -0.482 -0.000 0.189) 0.517 9.264 ( 0.871 0.000 0.948) 1.287 9.319 ( -0.745 -0.000 -0.908) 1.175 10.181 ( 0.253 0.000 -0.689) 0.734 10.183 ( -0.205 -0.000 -0.518) 0.558 10.763 ( 0.039 0.000 -0.117) 0.124 10.768 ( -0.380 -0.000 -0.184) 0.422 10.929 ( 0.084 0.000 -0.044) 0.095 10.936 ( -0.367 -0.000 -0.180) 0.409 11.331 ( 0.514 0.000 0.232) 0.564 11.352 ( -0.228 -0.000 -0.273) 0.355 11.446 ( -0.215 -0.000 0.294) 0.365 11.467 ( -0.254 -0.000 -0.713) 0.757 11.499 ( 0.394 0.000 0.708) 0.810 11.521 ( -0.072 -0.000 0.096) 0.120 14.577 ( 0.409 0.000 0.432) 0.595 14.586 ( 0.207 0.000 0.110) 0.235 14.593 ( 0.220 0.000 0.131) 0.256 14.595 ( -0.721 -0.000 0.528) 0.894 ======================= Grid point 9 (9/42) ======================= q-point: (-0.05 -0.45 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( -0.130 -0.000 -0.036) 0.134 1.249 ( -0.060 -0.000 -0.355) 0.360 1.450 ( -3.695 -0.000 -0.352) 3.712 1.460 ( -6.198 -0.000 -4.062) 7.411 1.569 ( -8.647 -0.000 -2.941) 9.133 1.612 ( -3.035 -0.000 -5.083) 5.920 1.731 ( 1.205 0.000 2.822) 3.068 1.759 ( 2.959 0.000 3.576) 4.642 1.824 ( -0.245 -0.000 -2.380) 2.393 1.833 ( -0.114 -0.000 3.666) 3.668 2.004 ( -3.963 -0.000 -0.117) 3.965 2.044 ( 0.210 0.000 -4.400) 4.405 2.124 ( 1.383 0.000 3.151) 3.441 2.126 ( 2.233 0.000 7.429) 7.757 2.338 ( -0.136 -0.000 1.838) 1.843 2.343 ( -2.436 -0.000 -2.898) 3.785 2.388 ( 2.666 0.000 -2.189) 3.449 2.450 ( 3.051 0.000 1.744) 3.514 2.549 ( -2.990 -0.000 -5.268) 6.057 2.552 ( 1.257 0.000 0.894) 1.542 2.666 ( 1.958 0.000 -0.589) 2.044 2.724 ( 3.549 0.000 1.069) 3.706 2.955 ( -2.712 -0.000 -4.699) 5.426 3.039 ( 2.918 0.000 3.336) 4.432 3.070 ( -4.000 -0.000 -0.465) 4.027 3.174 ( 5.636 0.000 2.605) 6.209 3.248 ( -3.953 -0.000 2.061) 4.458 3.305 ( 0.969 0.000 -1.472) 1.762 3.419 ( -1.596 -0.000 -2.154) 2.681 3.469 ( 3.354 0.000 -1.405) 3.636 3.528 ( -2.752 -0.000 -1.793) 3.284 3.588 ( 0.300 0.000 2.928) 2.944 3.701 ( 0.745 0.000 -0.886) 1.157 3.712 ( 3.212 0.000 1.446) 3.522 3.793 ( 0.338 0.000 0.257) 0.425 3.798 ( -0.016 -0.000 0.289) 0.289 4.023 ( -1.796 -0.000 -0.561) 1.882 4.042 ( -1.926 -0.000 1.521) 2.455 4.097 ( -0.507 -0.000 3.376) 3.414 4.102 ( -0.086 -0.000 1.296) 1.299 4.199 ( -2.281 -0.000 -0.689) 2.383 4.250 ( -0.613 -0.000 3.260) 3.317 4.352 ( 0.326 0.000 -1.601) 1.633 4.358 ( 0.078 0.000 -1.191) 1.194 4.437 ( -0.157 -0.000 0.588) 0.608 4.466 ( -0.658 -0.000 -0.758) 1.004 4.551 ( 3.488 0.000 0.138) 3.490 4.556 ( 0.715 0.000 -0.101) 0.722 4.642 ( -0.321 -0.000 2.393) 2.414 4.655 ( -0.157 0.000 -4.239) 4.242 4.781 ( -2.648 -0.000 -3.489) 4.380 4.851 ( 1.923 0.000 2.233) 2.947 4.992 ( -0.831 -0.000 -2.013) 2.178 5.032 ( 4.239 0.000 1.330) 4.443 5.250 ( -0.451 -0.000 1.335) 1.409 5.264 ( 1.157 0.000 -0.886) 1.457 6.224 ( -1.335 -0.000 3.303) 3.562 6.238 ( -0.086 0.000 -2.780) 2.781 6.387 ( 0.002 -0.000 3.872) 3.872 6.389 ( 0.281 0.000 -4.481) 4.490 8.156 ( -0.135 -0.000 -0.300) 0.329 8.161 ( 0.332 0.000 -0.028) 0.333 8.421 ( -0.097 -0.000 -0.804) 0.809 8.427 ( 0.447 0.000 0.909) 1.013 9.072 ( -0.722 -0.000 -0.594) 0.935 9.085 ( 0.463 0.000 0.580) 0.742 9.283 ( -0.800 -0.000 -0.988) 1.271 9.299 ( 0.686 0.000 0.988) 1.203 10.173 ( -0.218 -0.000 0.041) 0.222 10.179 ( 0.323 0.000 -0.108) 0.340 10.762 ( -0.047 -0.000 -0.013) 0.049 10.765 ( 0.256 0.000 0.108) 0.278 10.929 ( -0.115 -0.000 -0.025) 0.118 10.933 ( 0.307 0.000 0.085) 0.318 11.337 ( -0.557 -0.000 -0.362) 0.664 11.346 ( 0.243 0.000 0.370) 0.443 11.454 ( 0.149 0.000 -0.478) 0.500 11.455 ( 0.205 0.000 0.570) 0.606 11.511 ( -0.498 -0.000 -0.439) 0.664 11.517 ( 0.047 0.000 0.471) 0.473 14.583 ( -0.311 -0.000 -0.186) 0.362 14.585 ( -0.463 -0.000 0.220) 0.513 14.593 ( 0.073 0.000 0.161) 0.177 14.603 ( 0.668 0.000 -0.244) 0.711 ======================= Grid point 10 (10/42) ======================= q-point: (-0.05 -0.12 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -13.416 -0.670 -4.526) 14.175 1.202 ( -13.244 -3.850 -6.859) 15.403 1.274 ( -3.608 1.535 -0.429) 3.944 1.333 ( 0.801 -2.466 -2.656) 3.711 1.507 ( -3.038 -3.117 -1.794) 4.708 1.568 ( -5.651 1.743 -0.076) 5.914 1.670 ( 0.030 -2.147 0.758) 2.277 1.735 ( 0.493 -1.076 -2.286) 2.574 1.772 ( -2.544 -2.118 -2.420) 4.100 1.928 ( 3.781 4.291 -0.100) 5.720 1.980 ( 2.475 0.072 1.298) 2.796 2.043 ( -3.604 0.103 -2.523) 4.401 2.101 ( -5.707 0.792 -2.927) 6.462 2.142 ( -0.567 2.154 -3.076) 3.798 2.229 ( 0.066 0.843 -1.219) 1.483 2.272 ( 1.379 0.439 -0.230) 1.465 2.331 ( 0.771 1.694 -2.578) 3.179 2.379 ( 2.302 -2.247 -1.993) 3.784 2.459 ( 1.342 -1.707 -1.615) 2.706 2.521 ( -0.178 0.423 0.247) 0.521 2.666 ( 0.150 -2.017 2.091) 2.909 2.679 ( -0.861 -4.082 3.200) 5.258 2.950 ( 1.324 1.566 -2.501) 3.234 2.995 ( 1.021 -1.115 -3.637) 3.939 3.088 ( 4.291 5.622 0.946) 7.136 3.122 ( -0.164 2.336 -2.143) 3.174 3.210 ( -0.710 -1.413 -1.258) 2.021 3.344 ( 1.176 -2.386 -0.664) 2.741 3.419 ( 1.888 0.717 -1.366) 2.438 3.447 ( 3.433 0.421 1.785) 3.892 3.508 ( 1.129 0.467 0.159) 1.232 3.645 ( 0.791 4.164 0.292) 4.248 3.676 ( 3.534 -2.246 0.667) 4.240 3.737 ( -1.137 2.141 1.912) 3.087 3.813 ( -2.869 -2.351 1.374) 3.955 3.885 ( 0.761 0.035 2.395) 2.513 3.945 ( 1.544 0.645 -3.609) 3.978 3.986 ( -1.328 0.998 -2.178) 2.740 4.020 ( 2.952 -0.755 -2.586) 3.997 4.096 ( 0.849 -0.050 -0.275) 0.894 4.200 ( 0.847 3.197 2.347) 4.055 4.248 ( 0.822 0.170 -0.211) 0.866 4.287 ( -1.624 -0.187 -1.024) 1.929 4.336 ( 1.465 -0.291 -0.837) 1.712 4.372 ( -0.919 -2.265 -2.625) 3.587 4.462 ( 2.353 1.295 -4.216) 4.999 4.558 ( -0.601 0.354 0.484) 0.848 4.624 ( 0.371 -0.631 1.805) 1.948 4.652 ( -2.633 1.675 1.443) 3.438 4.746 ( -2.688 -1.497 3.131) 4.390 4.802 ( -1.053 -0.935 1.209) 1.856 4.833 ( 0.625 -0.036 -1.833) 1.937 4.944 ( 1.612 -1.721 -0.258) 2.372 5.059 ( 0.256 -0.718 0.225) 0.795 5.318 ( -1.232 -2.255 2.026) 3.272 5.380 ( -1.185 1.599 2.572) 3.252 6.196 ( 0.120 1.115 0.333) 1.169 6.242 ( 0.116 1.866 -1.476) 2.382 6.337 ( -0.394 -0.412 1.611) 1.709 6.532 ( 0.870 -1.310 2.783) 3.196 8.158 ( -0.420 -0.203 0.120) 0.482 8.163 ( -0.042 -0.349 -0.001) 0.352 8.392 ( -0.201 -0.445 -0.404) 0.634 8.460 ( 0.734 0.636 0.629) 1.158 9.031 ( -0.569 -0.277 -1.058) 1.233 9.079 ( 0.390 0.251 -0.419) 0.626 9.252 ( -0.712 -0.408 -0.581) 1.006 9.330 ( 0.580 0.388 0.534) 0.879 10.194 ( -0.200 0.046 0.632) 0.664 10.198 ( 0.093 -0.138 0.628) 0.650 10.765 ( -0.109 0.050 0.101) 0.157 10.770 ( 0.306 0.091 0.116) 0.339 10.931 ( -0.089 -0.084 0.079) 0.146 10.938 ( 0.353 0.149 0.129) 0.404 11.329 ( -0.335 -0.135 -0.094) 0.374 11.355 ( 0.064 0.128 0.129) 0.192 11.442 ( 0.192 0.040 -0.169) 0.259 11.480 ( 0.041 0.136 0.599) 0.616 11.489 ( -0.062 -0.188 -0.352) 0.404 11.512 ( 0.013 0.132 -0.535) 0.552 14.568 ( -0.469 -0.027 -0.421) 0.631 14.581 ( 0.141 0.111 -0.303) 0.353 14.584 ( 0.112 0.033 -0.336) 0.355 14.593 ( 0.120 -0.204 -0.127) 0.269 ======================= Grid point 11 (11/42) ======================= q-point: (-0.05 0.22 -0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( -4.991 -4.685 2.355) 7.239 1.247 ( -3.253 -1.013 0.796) 3.499 1.288 ( -6.355 -3.123 4.458) 8.368 1.388 ( -0.352 -3.513 6.803) 7.665 1.526 ( -6.267 0.408 0.435) 6.295 1.567 ( -0.608 -0.446 -1.092) 1.327 1.673 ( 2.008 2.275 -0.132) 3.037 1.763 ( 4.709 -2.748 0.376) 5.465 1.813 ( -2.400 -1.555 0.284) 2.874 1.870 ( 1.428 2.678 2.754) 4.098 1.941 ( -0.195 3.150 1.547) 3.515 2.009 ( -3.401 2.272 0.248) 4.097 2.085 ( -5.600 2.207 -0.489) 6.039 2.151 ( -3.287 -3.746 3.723) 6.221 2.218 ( -2.487 -0.776 1.658) 3.088 2.256 ( 2.388 0.610 2.059) 3.212 2.319 ( 0.255 0.405 1.568) 1.639 2.410 ( 3.872 -0.614 1.300) 4.130 2.483 ( 1.464 -0.036 1.890) 2.391 2.514 ( -0.835 0.545 1.108) 1.491 2.656 ( -0.056 0.912 -0.446) 1.016 2.768 ( 4.091 -2.166 -3.101) 5.571 2.936 ( -1.032 -0.383 -0.165) 1.113 2.973 ( 0.972 3.527 1.652) 4.015 3.051 ( -0.208 -3.036 2.963) 4.248 3.134 ( 2.217 -3.500 1.802) 4.518 3.236 ( -1.424 -0.034 0.309) 1.458 3.330 ( 4.569 3.588 -1.512) 6.002 3.373 ( -2.351 0.453 2.475) 3.443 3.431 ( 1.266 0.088 3.285) 3.521 3.500 ( 1.018 3.233 -0.278) 3.401 3.603 ( -0.925 4.495 -0.440) 4.610 3.653 ( -1.520 -3.256 1.868) 4.049 3.789 ( 1.059 -1.621 -3.042) 3.606 3.829 ( -2.280 1.901 -1.921) 3.535 3.852 ( -1.537 0.693 0.597) 1.788 3.887 ( 1.256 2.755 -0.128) 3.031 3.983 ( 0.479 0.501 2.780) 2.865 4.059 ( 3.498 -3.355 0.977) 4.945 4.127 ( 3.039 -0.596 -0.258) 3.108 4.155 ( -2.478 -0.404 -3.901) 4.639 4.243 ( -0.741 0.688 0.626) 1.189 4.285 ( -0.594 -0.128 0.503) 0.789 4.330 ( 1.131 0.577 1.794) 2.197 4.389 ( -0.398 1.854 2.562) 3.188 4.431 ( -0.201 0.697 4.976) 5.029 4.563 ( -1.354 -0.030 -1.943) 2.369 4.614 ( 0.598 -1.061 -0.227) 1.239 4.668 ( -0.995 -0.890 -1.309) 1.870 4.778 ( -0.415 -2.054 -1.938) 2.855 4.804 ( -0.100 -0.144 -2.488) 2.494 4.862 ( 1.659 -1.670 1.631) 2.864 4.964 ( 4.158 -0.405 -0.425) 4.199 5.057 ( 0.304 0.795 -0.118) 0.859 5.318 ( -1.649 2.782 -2.068) 3.839 5.381 ( -1.183 -2.078 -3.100) 3.915 6.160 ( -2.972 1.600 0.051) 3.376 6.242 ( 0.224 -0.938 2.363) 2.552 6.342 ( 0.066 -0.082 -1.606) 1.609 6.549 ( 2.423 -0.451 -3.095) 3.956 8.164 ( 0.093 -0.377 -0.218) 0.446 8.169 ( 0.501 -0.195 -0.098) 0.546 8.398 ( 0.266 -0.033 0.272) 0.382 8.450 ( -0.139 0.290 -0.393) 0.508 9.038 ( 0.004 -0.422 1.006) 1.091 9.073 ( -0.111 0.369 0.438) 0.583 9.261 ( 0.088 -0.528 0.517) 0.744 9.320 ( -0.234 0.554 -0.472) 0.764 10.194 ( -0.162 0.025 -0.646) 0.666 10.200 ( 0.231 -0.115 -0.629) 0.680 10.764 ( -0.219 0.069 -0.028) 0.231 10.768 ( 0.147 0.067 -0.160) 0.227 10.932 ( -0.142 -0.047 -0.133) 0.201 10.935 ( 0.270 0.134 -0.059) 0.307 11.332 ( -0.093 -0.143 0.134) 0.217 11.352 ( -0.174 0.134 -0.187) 0.288 11.440 ( 0.038 0.116 0.215) 0.247 11.478 ( -0.085 0.059 -0.619) 0.627 11.492 ( 0.155 -0.091 0.418) 0.455 11.510 ( -0.182 0.059 0.435) 0.476 14.569 ( -0.602 -0.044 0.416) 0.733 14.578 ( 0.300 0.109 0.333) 0.462 14.584 ( -0.011 0.049 0.204) 0.210 14.597 ( 0.374 -0.193 0.204) 0.468 ======================= Grid point 12 (12/42) ======================= q-point: (-0.07 0.40 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( -12.962 -1.805 0.454) 13.095 1.174 ( -4.520 0.434 2.097) 5.002 1.271 ( -5.398 -9.612 8.943) 14.195 1.403 ( -2.967 -4.844 -1.748) 5.944 1.437 ( -1.176 -1.442 1.832) 2.611 1.560 ( -1.401 1.391 3.211) 3.769 1.644 ( -2.611 -1.809 2.072) 3.793 1.727 ( -2.143 -1.310 -0.168) 2.518 1.767 ( -3.652 3.988 0.895) 5.481 1.799 ( -4.352 -1.856 0.380) 4.747 1.963 ( -0.853 0.383 -1.318) 1.616 2.074 ( 2.103 1.350 1.618) 2.977 2.129 ( 1.994 1.203 0.480) 2.378 2.198 ( 0.448 1.885 5.750) 6.067 2.233 ( 2.057 0.458 3.137) 3.779 2.340 ( -0.041 4.132 0.796) 4.208 2.409 ( 1.814 -3.037 5.498) 6.538 2.479 ( -1.078 -3.371 -0.012) 3.539 2.549 ( 2.104 -1.779 2.910) 4.008 2.581 ( 1.185 1.847 1.342) 2.572 2.618 ( 1.126 -1.416 0.556) 1.893 2.866 ( 5.683 -1.112 0.961) 5.870 2.946 ( -0.250 -0.390 2.541) 2.583 3.008 ( -2.475 3.080 -0.238) 3.958 3.067 ( 2.426 2.948 -3.181) 4.969 3.119 ( -0.748 -4.700 1.086) 4.882 3.256 ( -1.612 -0.023 0.928) 1.860 3.317 ( -0.971 3.143 -0.469) 3.323 3.386 ( 1.746 1.823 -0.941) 2.693 3.502 ( -0.288 2.154 0.871) 2.341 3.535 ( -2.071 -4.585 -0.497) 5.056 3.602 ( 0.243 2.699 -1.189) 2.959 3.661 ( 0.137 1.471 2.869) 3.227 3.723 ( -3.594 1.822 0.161) 4.033 3.765 ( -0.134 1.247 -0.558) 1.373 3.909 ( 5.348 -0.402 -2.989) 6.139 3.939 ( 2.486 -0.538 1.811) 3.122 4.011 ( 0.006 0.248 -0.817) 0.854 4.046 ( -1.281 2.480 0.830) 2.912 4.141 ( 1.069 -0.578 -0.187) 1.230 4.187 ( 2.369 0.388 -0.733) 2.509 4.257 ( 0.907 -0.486 0.243) 1.057 4.301 ( 0.689 -0.132 0.948) 1.179 4.343 ( -3.430 -0.599 0.280) 3.493 4.403 ( 0.221 0.082 0.359) 0.429 4.477 ( -1.896 -0.887 1.086) 2.358 4.510 ( -0.602 2.066 1.215) 2.472 4.588 ( -1.721 2.481 0.584) 3.076 4.683 ( 1.107 -2.050 0.014) 2.330 4.709 ( 0.235 -1.568 -3.578) 3.913 4.799 ( 2.305 -2.916 -1.287) 3.934 4.867 ( -0.703 0.103 -1.026) 1.248 4.991 ( -0.973 -1.724 -1.948) 2.778 5.126 ( 4.409 0.813 1.155) 4.630 5.251 ( -0.663 1.403 -0.205) 1.565 5.314 ( 0.419 0.195 -0.960) 1.065 6.124 ( -2.462 1.219 3.096) 4.139 6.288 ( -0.322 -0.678 -2.960) 3.054 6.313 ( 0.102 -0.570 3.259) 3.310 6.507 ( 1.782 -0.814 -5.952) 6.266 8.157 ( 0.022 -0.657 -0.435) 0.788 8.178 ( 0.421 -0.078 -0.147) 0.453 8.410 ( 0.147 -0.572 0.482) 0.762 8.446 ( 0.407 0.802 -0.447) 1.004 9.051 ( -0.526 -0.695 0.770) 1.163 9.083 ( 0.114 0.614 0.499) 0.799 9.267 ( -0.468 -1.012 0.460) 1.207 9.311 ( 0.217 1.028 -0.357) 1.109 10.177 ( -0.058 0.003 -0.650) 0.653 10.192 ( 0.230 -0.149 -0.573) 0.635 10.762 ( -0.002 0.075 0.054) 0.093 10.770 ( 0.239 0.187 -0.016) 0.304 10.929 ( 0.054 -0.032 -0.141) 0.154 10.941 ( 0.295 0.173 -0.034) 0.344 11.327 ( -0.439 -0.381 -0.071) 0.585 11.345 ( -0.111 0.406 0.001) 0.421 11.450 ( 0.217 0.118 0.478) 0.538 11.471 ( 0.420 0.105 -0.456) 0.629 11.497 ( -0.566 -0.292 0.182) 0.662 11.509 ( -0.291 0.316 0.218) 0.482 14.566 ( -0.429 0.093 0.470) 0.643 14.580 ( -0.197 -0.110 -0.094) 0.245 14.595 ( 0.243 0.078 0.358) 0.440 14.613 ( 0.373 -0.182 0.343) 0.538 ======================= Grid point 13 (13/42) ======================= q-point: (-0.07 -0.27 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -15.812 -0.000 -10.381) 18.915 1.061 ( -11.896 -0.000 -16.346) 20.216 1.218 ( -2.544 -0.000 -1.238) 2.829 1.270 ( -0.023 -0.000 0.157) 0.159 1.456 ( -2.425 -0.000 -5.900) 6.379 1.482 ( -3.050 -0.000 4.959) 5.822 1.666 ( -8.194 -0.000 -10.271) 13.139 1.731 ( -4.163 -0.000 -2.599) 4.908 1.738 ( 0.721 0.000 -4.287) 4.348 1.901 ( -2.322 -0.000 5.318) 5.802 1.946 ( -6.534 -0.000 -6.013) 8.880 2.063 ( 1.518 0.000 -2.814) 3.197 2.164 ( 2.764 0.000 -0.017) 2.764 2.210 ( -1.451 -0.000 -4.216) 4.459 2.306 ( 4.099 0.000 -1.266) 4.290 2.319 ( -1.001 -0.000 1.590) 1.879 2.396 ( 1.362 0.000 -1.517) 2.038 2.400 ( 0.643 0.000 3.513) 3.571 2.472 ( 1.902 0.000 -2.093) 2.828 2.579 ( 2.413 0.000 0.219) 2.422 2.673 ( 3.814 0.000 -2.905) 4.794 2.678 ( 0.538 0.000 -3.787) 3.825 3.033 ( 0.336 0.000 2.416) 2.439 3.063 ( -0.581 -0.000 -3.305) 3.356 3.097 ( -3.334 -0.000 3.379) 4.747 3.210 ( 3.744 0.000 1.720) 4.120 3.258 ( 1.835 0.000 -1.945) 2.674 3.349 ( -1.237 -0.000 2.343) 2.649 3.352 ( 2.431 0.000 3.748) 4.467 3.462 ( 3.340 0.000 -3.224) 4.642 3.603 ( 2.954 0.000 4.669) 5.524 3.644 ( -1.350 -0.000 1.056) 1.714 3.687 ( -0.305 -0.000 -0.976) 1.023 3.752 ( 3.085 0.000 -2.572) 4.017 3.807 ( -0.150 -0.000 0.719) 0.735 3.808 ( 0.424 0.000 0.700) 0.819 3.987 ( 0.197 0.000 -1.440) 1.453 4.037 ( -0.192 -0.000 0.564) 0.596 4.091 ( -4.223 -0.000 2.629) 4.975 4.107 ( -1.567 -0.000 0.739) 1.732 4.237 ( -1.515 -0.000 -1.732) 2.301 4.269 ( -0.595 -0.000 0.150) 0.614 4.286 ( 1.843 0.000 2.567) 3.160 4.314 ( -3.160 -0.000 -1.045) 3.328 4.416 ( 2.578 0.000 -2.714) 3.743 4.463 ( -2.247 -0.000 -0.301) 2.267 4.561 ( -0.932 -0.000 1.935) 2.148 4.580 ( 0.762 0.000 -3.415) 3.499 4.656 ( 1.768 0.000 2.702) 3.229 4.715 ( 2.491 0.000 2.858) 3.791 4.716 ( 1.586 0.000 -0.824) 1.787 4.869 ( -1.910 -0.000 0.421) 1.956 4.926 ( -1.666 -0.000 -1.434) 2.198 5.138 ( 5.700 0.000 -1.953) 6.025 5.308 ( 2.202 0.000 -0.040) 2.202 5.308 ( 0.551 0.000 3.314) 3.360 6.174 ( -2.946 -0.000 -1.063) 3.132 6.265 ( -1.077 -0.000 3.312) 3.483 6.311 ( 0.455 0.000 -3.456) 3.486 6.455 ( -0.053 -0.000 3.213) 3.213 8.148 ( -0.121 -0.000 -0.170) 0.209 8.160 ( -0.006 0.000 -0.424) 0.424 8.402 ( 0.015 0.000 -1.058) 1.058 8.461 ( 0.646 0.000 1.348) 1.495 9.037 ( -0.727 -0.000 -1.216) 1.417 9.096 ( 0.197 0.000 -0.121) 0.231 9.246 ( -0.687 -0.000 -1.073) 1.274 9.331 ( 0.439 0.000 0.987) 1.080 10.177 ( -0.119 -0.000 0.657) 0.668 10.188 ( 0.194 0.000 0.345) 0.396 10.763 ( 0.005 0.000 0.060) 0.060 10.779 ( 0.583 0.000 0.335) 0.673 10.929 ( 0.061 0.000 0.044) 0.075 10.944 ( 0.305 0.000 0.223) 0.378 11.319 ( -0.469 -0.000 -0.153) 0.493 11.354 ( -0.056 -0.000 0.248) 0.254 11.453 ( 0.415 0.000 -0.314) 0.521 11.474 ( 0.319 0.000 0.673) 0.745 11.489 ( -0.517 -0.000 -0.493) 0.714 11.519 ( -0.248 -0.000 0.034) 0.250 14.570 ( -0.266 -0.000 -0.468) 0.538 14.578 ( -0.359 -0.000 0.066) 0.365 14.594 ( 0.085 0.000 -0.335) 0.346 14.608 ( 0.439 0.000 -0.527) 0.686 ======================= Grid point 14 (14/42) ======================= q-point: (-0.07 0.07 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( -17.686 -13.350 0.000) 22.159 0.706 ( -18.884 -14.140 0.000) 23.591 1.138 ( -25.069 -19.010 0.000) 31.461 1.168 ( -6.678 0.506 -0.000) 6.697 1.337 ( -1.400 0.095 -0.000) 1.404 1.499 ( -0.675 3.371 -0.000) 3.438 1.584 ( -3.766 2.605 -0.000) 4.579 1.625 ( -3.846 -1.178 0.000) 4.022 1.703 ( -7.221 -0.778 0.000) 7.263 1.760 ( -7.174 -2.832 0.000) 7.713 1.951 ( -1.805 -4.558 0.000) 4.902 2.007 ( -1.643 8.107 -0.000) 8.271 2.101 ( 6.648 3.526 -0.000) 7.525 2.178 ( 2.559 1.944 -0.000) 3.214 2.267 ( 1.843 2.095 -0.000) 2.790 2.305 ( 1.621 3.352 -0.000) 3.723 2.340 ( 2.927 1.065 -0.000) 3.115 2.423 ( 3.244 -3.055 0.000) 4.456 2.473 ( -1.863 2.706 -0.000) 3.286 2.567 ( 4.459 0.645 -0.000) 4.505 2.692 ( -1.325 1.791 -0.000) 2.228 2.763 ( 1.974 -4.947 0.000) 5.327 2.891 ( -1.360 -1.532 0.000) 2.049 2.967 ( 1.238 0.339 -0.000) 1.283 3.019 ( -4.445 0.478 -0.000) 4.470 3.242 ( 7.133 3.130 -0.000) 7.789 3.303 ( 4.114 2.428 -0.000) 4.777 3.375 ( 4.370 0.063 -0.000) 4.370 3.429 ( -0.089 2.667 -0.000) 2.668 3.540 ( 0.606 2.431 -0.000) 2.505 3.579 ( -2.034 2.589 -0.000) 3.292 3.612 ( -4.551 4.799 -0.000) 6.613 3.688 ( 5.361 -0.055 -0.000) 5.361 3.727 ( -1.586 -2.823 0.000) 3.238 3.852 ( 3.871 -3.956 0.000) 5.535 3.878 ( -1.530 4.148 -0.000) 4.421 3.935 ( 0.725 1.095 -0.000) 1.313 3.991 ( 2.801 1.124 -0.000) 3.018 4.087 ( 4.186 -1.679 0.000) 4.510 4.157 ( 3.521 -2.844 0.000) 4.526 4.192 ( -3.879 0.061 0.000) 3.879 4.226 ( 1.234 -0.398 0.000) 1.297 4.277 ( 1.467 -2.550 0.000) 2.941 4.343 ( 2.095 2.942 -0.000) 3.611 4.382 ( 0.263 2.232 -0.000) 2.247 4.466 ( 1.178 0.648 -0.000) 1.344 4.535 ( -1.964 1.019 -0.000) 2.213 4.592 ( -2.415 -3.363 0.000) 4.140 4.671 ( 1.703 3.220 -0.000) 3.643 4.735 ( -1.202 -2.966 0.000) 3.200 4.755 ( 0.522 -1.373 0.000) 1.469 4.857 ( 0.445 -1.435 0.000) 1.502 4.970 ( 0.071 -4.259 0.000) 4.260 5.049 ( -0.512 -4.207 0.000) 4.238 5.286 ( -2.944 1.187 -0.000) 3.174 5.356 ( -1.950 0.705 -0.000) 2.073 6.184 ( -1.536 1.321 -0.000) 2.026 6.198 ( -5.090 7.453 -0.000) 9.025 6.345 ( -0.569 -0.748 0.000) 0.940 6.654 ( 6.964 -3.949 0.000) 8.006 8.154 ( -0.051 -0.859 0.000) 0.861 8.159 ( -0.149 -0.865 0.000) 0.877 8.387 ( 0.213 -0.929 0.000) 0.953 8.484 ( 0.717 1.400 -0.000) 1.573 9.007 ( -0.538 -0.591 0.000) 0.799 9.082 ( 0.257 0.467 -0.000) 0.533 9.230 ( -0.704 -0.808 0.000) 1.072 9.347 ( 0.387 0.876 -0.000) 0.958 10.197 ( -0.117 0.013 -0.000) 0.117 10.205 ( 0.011 -0.303 0.000) 0.303 10.764 ( -0.056 0.177 -0.000) 0.185 10.776 ( 0.192 0.188 -0.000) 0.269 10.933 ( 0.217 -0.143 0.000) 0.260 10.947 ( 0.276 0.262 -0.000) 0.381 11.320 ( -0.361 -0.241 0.000) 0.434 11.355 ( -0.095 0.254 -0.000) 0.271 11.445 ( 0.208 0.264 -0.000) 0.336 11.477 ( -0.090 -0.119 0.000) 0.149 11.497 ( -0.058 -0.048 0.000) 0.075 11.505 ( 0.182 0.221 -0.000) 0.286 14.555 ( -0.312 0.100 -0.000) 0.328 14.575 ( -0.123 -0.142 0.000) 0.188 14.586 ( 0.154 0.015 -0.000) 0.154 14.595 ( 0.233 -0.258 0.000) 0.348 ======================= Grid point 15 (15/42) ======================= q-point: (-0.08 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( -0.000 -15.734 16.090) 22.504 0.650 ( -0.000 -15.611 11.935) 19.651 1.094 ( -0.000 -23.277 28.083) 36.476 1.105 ( 0.000 2.034 1.499) 2.527 1.307 ( 0.000 1.834 1.849) 2.604 1.442 ( -0.000 -2.718 -4.298) 5.085 1.561 ( -0.000 -0.643 -0.574) 0.861 1.567 ( 0.000 7.327 4.807) 8.764 1.634 ( -0.000 -1.256 0.790) 1.484 1.729 ( 0.000 -1.179 3.398) 3.597 1.947 ( 0.000 0.380 1.291) 1.346 2.005 ( 0.000 0.147 2.438) 2.442 2.167 ( 0.000 3.151 1.497) 3.489 2.181 ( 0.000 6.172 -0.440) 6.188 2.303 ( -0.000 -3.897 2.633) 4.703 2.321 ( 0.000 4.246 -1.258) 4.429 2.393 ( 0.000 1.001 2.589) 2.775 2.454 ( -0.000 -0.072 -0.298) 0.307 2.493 ( -0.000 -3.800 0.364) 3.817 2.612 ( 0.000 2.122 -0.875) 2.296 2.639 ( -0.000 -1.637 -0.216) 1.651 2.769 ( -0.000 -5.277 0.157) 5.279 2.935 ( 0.000 -0.289 5.107) 5.115 2.979 ( 0.000 0.079 2.239) 2.241 3.083 ( 0.000 4.152 2.263) 4.729 3.271 ( 0.000 6.232 -2.453) 6.697 3.336 ( -0.000 2.036 -4.920) 5.324 3.403 ( -0.000 -1.406 -0.529) 1.502 3.415 ( 0.000 -0.343 0.598) 0.689 3.477 ( 0.000 3.801 -5.332) 6.548 3.544 ( 0.000 0.872 4.873) 4.950 3.586 ( 0.000 5.512 -0.128) 5.514 3.719 ( -0.000 -3.145 0.570) 3.196 3.772 ( 0.000 2.934 -2.059) 3.584 3.806 ( -0.000 0.057 -4.083) 4.084 3.930 ( -0.000 -4.476 0.714) 4.533 3.945 ( 0.000 6.185 1.618) 6.393 4.001 ( -0.000 -1.345 -0.567) 1.459 4.078 ( -0.000 -2.118 -0.006) 2.118 4.195 ( 0.000 3.066 -3.744) 4.839 4.216 ( 0.000 -1.472 2.954) 3.300 4.220 ( -0.000 -5.481 -1.469) 5.674 4.294 ( -0.000 -3.651 -3.475) 5.040 4.340 ( 0.000 1.532 -0.154) 1.540 4.394 ( 0.000 0.904 2.115) 2.300 4.416 ( -0.000 -1.096 -1.026) 1.501 4.532 ( 0.000 4.565 1.282) 4.742 4.575 ( -0.000 -3.237 0.620) 3.296 4.699 ( 0.000 6.474 0.730) 6.514 4.738 ( -0.000 -1.554 -0.375) 1.598 4.816 ( -0.000 -3.570 -2.131) 4.157 4.857 ( -0.000 0.191 -1.230) 1.244 4.949 ( -0.000 -4.141 -0.919) 4.242 5.210 ( 0.000 1.628 -0.813) 1.820 5.215 ( 0.000 4.729 7.563) 8.920 5.342 ( 0.000 1.957 0.156) 1.963 6.047 ( 0.000 1.040 2.412) 2.626 6.233 ( 0.000 0.022 3.579) 3.579 6.318 ( -0.000 -1.037 -1.915) 2.178 6.635 ( -0.000 -5.234 -8.939) 10.359 8.151 ( -0.000 -0.635 -0.275) 0.692 8.163 ( -0.000 -1.208 0.420) 1.279 8.394 ( -0.000 -0.778 0.210) 0.806 8.484 ( 0.000 1.186 -0.814) 1.438 9.010 ( -0.000 -0.686 0.955) 1.176 9.088 ( 0.000 0.504 0.347) 0.612 9.227 ( -0.000 -0.944 0.692) 1.170 9.344 ( 0.000 0.948 -0.557) 1.099 10.190 ( -0.000 -0.017 -0.639) 0.640 10.200 ( -0.000 -0.302 -0.426) 0.522 10.763 ( 0.000 0.094 -0.046) 0.105 10.784 ( 0.000 0.832 0.098) 0.838 10.935 ( -0.000 -0.103 -0.280) 0.298 10.949 ( 0.000 0.183 -0.081) 0.200 11.316 ( -0.000 -0.258 -0.003) 0.258 11.352 ( 0.000 0.286 -0.067) 0.294 11.450 ( 0.000 0.322 0.253) 0.410 11.478 ( -0.000 -0.138 0.106) 0.174 11.489 ( -0.000 -0.138 -0.343) 0.370 11.510 ( 0.000 0.464 0.121) 0.479 14.555 ( 0.000 0.183 0.382) 0.424 14.575 ( -0.000 -0.161 0.094) 0.187 14.590 ( -0.000 -0.167 0.222) 0.278 14.603 ( 0.000 -0.154 0.461) 0.486 ======================= Grid point 16 (16/42) ======================= q-point: (-0.08 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -0.000 0.316 -0.713) 0.780 1.148 ( 0.000 -0.968 1.379) 1.685 1.266 ( -0.000 -0.035 -8.243) 8.243 1.348 ( -0.000 -0.546 -0.902) 1.054 1.453 ( 0.000 2.475 -1.321) 2.806 1.554 ( -0.000 -3.981 5.303) 6.631 1.653 ( 0.000 3.204 -3.677) 4.877 1.713 ( -0.000 -1.254 -3.098) 3.342 1.750 ( -0.000 -3.059 2.789) 4.140 1.772 ( 0.000 2.875 1.412) 3.203 1.983 ( -0.000 -1.579 -1.006) 1.872 2.115 ( -0.000 -1.599 2.245) 2.757 2.177 ( -0.000 -3.189 -0.442) 3.220 2.217 ( 0.000 0.989 2.309) 2.512 2.270 ( 0.000 2.695 -1.989) 3.350 2.391 ( 0.000 1.803 1.322) 2.236 2.453 ( -0.000 -0.722 -1.570) 1.728 2.507 ( -0.000 0.419 -5.298) 5.315 2.523 ( -0.000 -0.369 -1.134) 1.192 2.632 ( 0.000 1.310 -0.273) 1.338 2.660 ( -0.000 -0.984 0.740) 1.231 2.853 ( 0.000 4.852 -0.484) 4.876 2.962 ( 0.000 0.147 2.435) 2.440 2.999 ( 0.000 2.005 -2.804) 3.447 3.067 ( 0.000 -0.549 2.400) 2.462 3.166 ( -0.000 -4.540 1.666) 4.836 3.280 ( -0.000 -1.330 0.380) 1.383 3.327 ( 0.000 -0.554 1.388) 1.495 3.408 ( 0.000 2.472 -1.829) 3.075 3.411 ( 0.000 -1.119 3.050) 3.248 3.538 ( 0.000 0.200 0.323) 0.380 3.632 ( -0.000 -2.861 1.617) 3.287 3.658 ( -0.000 -2.374 -0.075) 2.375 3.729 ( 0.000 -0.008 0.583) 0.583 3.782 ( 0.000 1.985 2.085) 2.879 3.933 ( 0.000 1.541 -1.404) 2.085 3.958 ( 0.000 2.754 -0.479) 2.796 4.014 ( -0.000 -0.842 -0.388) 0.927 4.031 ( 0.000 1.964 2.331) 3.048 4.141 ( 0.000 2.353 -1.797) 2.961 4.199 ( -0.000 -3.707 -0.996) 3.838 4.263 ( -0.000 -0.815 0.801) 1.143 4.267 ( -0.000 -0.133 -1.467) 1.473 4.351 ( -0.000 -2.623 0.127) 2.626 4.390 ( 0.000 2.713 0.365) 2.737 4.443 ( 0.000 0.234 0.051) 0.239 4.552 ( -0.000 -1.794 1.119) 2.115 4.589 ( 0.000 2.385 0.475) 2.432 4.664 ( 0.000 0.646 -0.583) 0.870 4.725 ( -0.000 -0.932 0.639) 1.130 4.768 ( -0.000 -0.378 -1.453) 1.501 4.862 ( -0.000 0.101 -0.746) 0.753 4.926 ( -0.000 -0.027 -1.097) 1.097 5.173 ( 0.000 -0.048 0.610) 0.612 5.290 ( 0.000 0.200 1.242) 1.258 5.332 ( -0.000 -0.646 0.324) 0.723 6.171 ( 0.000 0.027 2.272) 2.272 6.211 ( -0.000 -0.021 -2.256) 2.256 6.375 ( -0.000 -0.548 0.313) 0.631 6.421 ( -0.000 0.683 -1.414) 1.570 8.150 ( -0.000 -0.284 -0.266) 0.389 8.178 ( 0.000 0.402 -0.272) 0.486 8.416 ( -0.000 -0.349 -0.219) 0.412 8.448 ( 0.000 0.250 0.369) 0.446 9.049 ( -0.000 -0.019 -0.365) 0.366 9.093 ( 0.000 0.014 0.293) 0.293 9.261 ( -0.000 -0.023 -0.511) 0.511 9.316 ( 0.000 0.027 0.510) 0.510 10.169 ( 0.000 0.025 -0.011) 0.028 10.188 ( -0.000 -0.025 -0.087) 0.091 10.763 ( 0.000 0.056 0.003) 0.056 10.776 ( 0.000 -0.061 0.221) 0.229 10.928 ( -0.000 -0.087 0.007) 0.088 10.945 ( 0.000 0.096 0.071) 0.120 11.318 ( -0.000 -0.032 -0.170) 0.173 11.347 ( 0.000 0.041 0.190) 0.194 11.464 ( 0.000 -0.053 0.281) 0.286 11.471 ( -0.000 0.045 -0.232) 0.236 11.485 ( 0.000 0.036 -0.011) 0.038 11.510 ( 0.000 -0.057 0.150) 0.161 14.570 ( 0.000 0.101 0.350) 0.364 14.573 ( -0.000 -0.171 -0.320) 0.363 14.601 ( 0.000 0.081 -0.024) 0.084 14.620 ( -0.000 -0.009 -0.089) 0.090 ======================= Grid point 17 (17/42) ======================= q-point: (-0.08 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( -0.000 0.000 -21.249) 21.249 0.483 ( -0.000 0.000 -23.703) 23.703 0.831 ( -0.000 0.000 -39.954) 39.954 1.133 ( -0.000 0.000 -2.476) 2.476 1.327 ( -0.000 0.000 -1.887) 1.887 1.417 ( 0.000 -0.000 6.018) 6.018 1.530 ( 0.000 -0.000 3.518) 3.518 1.636 ( -0.000 0.000 -1.808) 1.808 1.686 ( -0.000 0.000 -5.519) 5.519 1.719 ( -0.000 0.000 -4.835) 4.835 1.865 ( -0.000 0.000 -3.346) 3.346 2.061 ( 0.000 -0.000 2.800) 2.800 2.197 ( -0.000 0.000 -0.412) 0.412 2.262 ( -0.000 0.000 -5.512) 5.512 2.268 ( 0.000 -0.000 1.855) 1.855 2.335 ( 0.000 -0.000 1.234) 1.234 2.413 ( -0.000 0.000 -0.379) 0.379 2.435 ( -0.000 0.000 -1.642) 1.642 2.460 ( -0.000 0.000 -1.565) 1.565 2.617 ( 0.000 -0.000 0.485) 0.485 2.628 ( 0.000 -0.000 0.498) 0.498 2.710 ( 0.000 -0.000 1.245) 1.245 2.937 ( -0.000 0.000 -6.823) 6.823 2.981 ( -0.000 0.000 -3.078) 3.078 3.164 ( 0.000 -0.000 7.116) 7.116 3.304 ( 0.000 -0.000 0.373) 0.373 3.345 ( 0.000 -0.000 3.150) 3.150 3.386 ( 0.000 -0.000 0.695) 0.695 3.474 ( 0.000 -0.000 7.431) 7.431 3.525 ( 0.000 -0.000 0.493) 0.493 3.551 ( -0.000 0.000 -3.441) 3.441 3.610 ( -0.000 0.000 -4.178) 4.178 3.696 ( 0.000 -0.000 1.042) 1.042 3.758 ( 0.000 -0.000 0.351) 0.351 3.816 ( -0.000 0.000 -1.894) 1.894 3.860 ( 0.000 -0.000 2.284) 2.284 3.995 ( 0.000 -0.000 1.116) 1.116 4.057 ( -0.000 0.000 -0.176) 0.176 4.067 ( 0.000 -0.000 1.460) 1.460 4.081 ( -0.000 0.000 -0.837) 0.837 4.199 ( -0.000 0.000 -4.029) 4.029 4.231 ( 0.000 -0.000 4.205) 4.205 4.261 ( -0.000 0.000 -1.342) 1.342 4.352 ( -0.000 0.000 -0.661) 0.661 4.414 ( -0.000 0.000 -1.437) 1.437 4.415 ( 0.000 -0.000 0.303) 0.303 4.534 ( -0.000 0.000 -0.976) 0.976 4.579 ( 0.000 -0.000 0.386) 0.386 4.750 ( 0.000 -0.000 2.090) 2.090 4.752 ( 0.000 -0.000 0.362) 0.362 4.786 ( 0.000 -0.000 0.920) 0.920 4.849 ( 0.000 -0.000 2.289) 2.289 4.886 ( -0.000 0.000 -0.246) 0.246 5.226 ( 0.000 -0.000 0.942) 0.942 5.316 ( -0.000 0.000 -1.178) 1.178 5.380 ( 0.000 -0.000 1.362) 1.362 6.059 ( -0.000 0.000 -2.430) 2.430 6.267 ( -0.000 0.000 -1.615) 1.615 6.307 ( 0.000 -0.000 1.923) 1.923 6.510 ( 0.000 -0.000 2.108) 2.108 8.144 ( -0.000 0.000 -0.101) 0.101 8.150 ( -0.000 0.000 -0.442) 0.442 8.382 ( -0.000 0.000 -0.817) 0.817 8.496 ( 0.000 -0.000 1.129) 1.129 9.004 ( -0.000 0.000 -1.012) 1.012 9.093 ( -0.000 0.000 -0.310) 0.310 9.218 ( -0.000 0.000 -0.790) 0.790 9.353 ( 0.000 -0.000 0.663) 0.663 10.190 ( 0.000 -0.000 0.651) 0.651 10.197 ( 0.000 -0.000 0.347) 0.347 10.764 ( 0.000 -0.000 0.061) 0.061 10.797 ( 0.000 -0.000 0.408) 0.408 10.930 ( 0.000 -0.000 0.020) 0.020 10.951 ( 0.000 -0.000 0.155) 0.155 11.313 ( 0.000 -0.000 0.005) 0.005 11.355 ( 0.000 -0.000 0.061) 0.061 11.453 ( -0.000 0.000 -0.213) 0.213 11.476 ( -0.000 0.000 -0.261) 0.261 11.488 ( 0.000 -0.000 0.339) 0.339 11.516 ( 0.000 -0.000 0.006) 0.006 14.557 ( -0.000 0.000 -0.394) 0.394 14.573 ( -0.000 0.000 -0.159) 0.159 14.587 ( -0.000 0.000 -0.247) 0.247 14.602 ( -0.000 0.000 -0.443) 0.443 ======================= Grid point 18 (18/42) ======================= q-point: (-0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 25.428 0.000 -0.000) 25.428 0.568 ( 26.288 0.000 -0.000) 26.288 0.886 ( 38.337 0.000 -0.000) 38.337 1.182 ( 6.310 0.000 -0.000) 6.310 1.347 ( 0.054 0.000 -0.000) 0.054 1.535 ( -3.781 -0.000 0.000) 3.781 1.634 ( 2.208 0.000 -0.000) 2.208 1.643 ( 2.173 0.000 -0.000) 2.173 1.667 ( 6.996 0.000 -0.000) 6.996 1.740 ( 6.227 0.000 -0.000) 6.227 1.879 ( 4.934 0.000 -0.000) 4.934 2.121 ( -2.452 -0.000 0.000) 2.452 2.148 ( -2.005 -0.000 0.000) 2.005 2.196 ( 0.540 0.000 -0.000) 0.540 2.215 ( -5.099 -0.000 0.000) 5.099 2.353 ( -3.271 -0.000 0.000) 3.271 2.361 ( -4.305 -0.000 0.000) 4.305 2.397 ( -2.133 -0.000 0.000) 2.133 2.521 ( -3.914 -0.000 0.000) 3.914 2.629 ( -2.417 -0.000 0.000) 2.417 2.653 ( -0.368 -0.000 0.000) 0.368 2.709 ( -1.784 -0.000 0.000) 1.784 2.884 ( 2.781 0.000 -0.000) 2.781 2.996 ( -0.836 -0.000 0.000) 0.836 3.035 ( 4.887 0.000 -0.000) 4.887 3.220 ( -5.435 -0.000 0.000) 5.435 3.306 ( -6.070 -0.000 0.000) 6.070 3.413 ( -8.255 -0.000 0.000) 8.255 3.500 ( 0.493 0.000 -0.000) 0.493 3.532 ( -0.448 -0.000 0.000) 0.448 3.594 ( 0.790 0.000 -0.000) 0.790 3.629 ( -0.711 -0.000 0.000) 0.711 3.676 ( -0.553 -0.000 0.000) 0.553 3.737 ( 2.934 0.000 -0.000) 2.934 3.825 ( -4.665 -0.000 0.000) 4.665 3.883 ( 3.190 0.000 -0.000) 3.190 3.997 ( -0.417 -0.000 0.000) 0.417 4.021 ( -1.889 -0.000 0.000) 1.889 4.057 ( -4.605 -0.000 0.000) 4.605 4.095 ( -0.129 -0.000 0.000) 0.129 4.203 ( 4.396 0.000 -0.000) 4.396 4.217 ( -2.274 -0.000 0.000) 2.274 4.238 ( -0.154 -0.000 0.000) 0.154 4.392 ( -0.181 -0.000 0.000) 0.181 4.401 ( -4.666 -0.000 0.000) 4.666 4.445 ( 2.180 0.000 -0.000) 2.180 4.541 ( 2.505 0.000 -0.000) 2.505 4.597 ( 0.785 0.000 -0.000) 0.785 4.661 ( 1.862 0.000 -0.000) 1.862 4.719 ( -1.243 -0.000 0.000) 1.243 4.731 ( -1.322 -0.000 0.000) 1.322 4.861 ( 0.640 0.000 -0.000) 0.640 4.905 ( 0.794 0.000 -0.000) 0.794 5.000 ( 2.896 0.000 -0.000) 2.896 5.300 ( -0.001 -0.000 0.000) 0.001 5.362 ( 2.539 0.000 -0.000) 2.539 6.171 ( 0.390 0.000 -0.000) 0.390 6.333 ( 0.568 0.000 -0.000) 0.568 6.413 ( -3.501 -0.000 0.000) 3.501 6.529 ( -0.123 -0.000 0.000) 0.123 8.147 ( 0.343 0.000 -0.000) 0.343 8.147 ( 0.411 0.000 -0.000) 0.411 8.375 ( 0.133 0.000 -0.000) 0.133 8.499 ( -0.819 -0.000 0.000) 0.819 9.002 ( 0.552 0.000 -0.000) 0.552 9.086 ( -0.304 -0.000 0.000) 0.304 9.223 ( 0.679 0.000 -0.000) 0.679 9.355 ( -0.515 -0.000 0.000) 0.515 10.198 ( 0.151 0.000 -0.000) 0.151 10.201 ( 0.090 0.000 -0.000) 0.090 10.765 ( 0.083 0.000 -0.000) 0.083 10.778 ( -0.249 -0.000 0.000) 0.249 10.930 ( -0.031 -0.000 0.000) 0.031 10.950 ( -0.298 -0.000 0.000) 0.298 11.318 ( 0.381 0.000 -0.000) 0.381 11.358 ( -0.006 -0.000 0.000) 0.006 11.447 ( -0.300 -0.000 0.000) 0.300 11.476 ( 0.207 0.000 -0.000) 0.207 11.496 ( 0.035 0.000 -0.000) 0.035 11.508 ( -0.261 -0.000 0.000) 0.261 14.556 ( 0.244 0.000 -0.000) 0.244 14.573 ( 0.197 0.000 -0.000) 0.197 14.586 ( 0.099 0.000 -0.000) 0.099 14.593 ( -0.388 -0.000 0.000) 0.388 ======================= Grid point 19 (19/42) ======================= q-point: (-0.10 0.43 -0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 12.907 -2.458 7.660) 15.209 1.127 ( 11.706 -5.655 13.186) 18.517 1.193 ( 3.664 1.470 1.677) 4.289 1.314 ( -0.724 -3.710 0.549) 3.819 1.425 ( 3.781 0.303 0.427) 3.817 1.558 ( -0.118 -3.959 2.014) 4.443 1.650 ( 1.669 4.422 1.620) 4.996 1.706 ( 4.876 -0.960 4.013) 6.388 1.741 ( 5.289 -1.686 5.085) 7.528 1.841 ( 4.932 2.661 -1.572) 5.821 1.975 ( 2.126 0.147 -0.034) 2.131 2.092 ( -2.940 -0.415 1.557) 3.352 2.153 ( -0.871 1.813 1.825) 2.716 2.200 ( 1.214 -0.533 3.051) 3.327 2.296 ( -0.730 3.739 -0.244) 3.817 2.345 ( -0.727 -4.025 6.758) 7.899 2.389 ( 0.138 0.386 -0.872) 0.964 2.410 ( -1.247 -1.933 -0.122) 2.304 2.490 ( -2.221 -2.210 2.394) 3.943 2.593 ( -2.931 -1.277 -0.543) 3.243 2.636 ( -0.759 2.438 2.244) 3.399 2.763 ( -4.329 -6.564 3.503) 8.608 2.988 ( -0.379 3.342 -1.050) 3.523 3.055 ( 1.577 2.205 -0.235) 2.721 3.081 ( 0.593 0.059 -0.792) 0.991 3.154 ( -3.810 4.678 -1.780) 6.291 3.264 ( 0.864 -0.003 1.953) 2.136 3.365 ( -1.034 0.019 -4.311) 4.434 3.397 ( -0.514 -2.449 0.308) 2.521 3.465 ( -0.193 -1.145 1.854) 2.187 3.523 ( -1.896 3.944 -2.392) 4.987 3.652 ( 1.591 0.062 -0.235) 1.609 3.681 ( -0.458 1.203 -0.236) 1.309 3.745 ( 1.321 2.989 -1.450) 3.575 3.804 ( 0.480 -0.802 0.501) 1.061 3.852 ( -5.473 -3.883 -0.906) 6.771 3.962 ( 0.431 2.608 0.764) 2.752 4.017 ( 1.133 0.886 0.144) 1.446 4.078 ( -0.603 -0.618 0.334) 0.925 4.140 ( 1.103 1.269 0.220) 1.696 4.208 ( -0.894 1.361 -1.666) 2.330 4.254 ( 0.931 -0.660 0.267) 1.172 4.294 ( 0.511 0.175 0.942) 1.086 4.332 ( 1.816 -0.547 0.560) 1.977 4.408 ( -1.226 0.147 1.018) 1.601 4.467 ( 2.791 -0.261 0.170) 2.808 4.542 ( 0.082 1.785 -0.774) 1.948 4.601 ( 0.713 -1.925 1.295) 2.427 4.675 ( -2.798 1.376 0.001) 3.117 4.680 ( -1.084 -0.920 -2.409) 2.797 4.749 ( -1.441 -2.187 -1.078) 2.832 4.864 ( 1.325 -0.042 0.185) 1.339 4.954 ( 1.329 -2.121 -0.624) 2.579 5.136 ( -4.988 0.199 1.580) 5.236 5.279 ( -0.590 1.664 -1.020) 2.039 5.319 ( -0.881 0.064 -1.504) 1.744 6.154 ( 2.767 1.744 1.867) 3.766 6.274 ( 0.781 -0.713 -3.135) 3.308 6.306 ( -0.061 0.032 3.812) 3.813 6.480 ( -1.027 -1.907 -4.718) 5.191 8.149 ( 0.126 -0.198 -0.064) 0.244 8.169 ( -0.206 -0.691 0.287) 0.776 8.404 ( -0.054 -0.150 0.757) 0.774 8.457 ( -0.591 0.425 -1.013) 1.248 9.041 ( 0.661 -0.380 1.115) 1.351 9.093 ( -0.174 0.334 0.206) 0.429 9.252 ( 0.624 -0.569 0.918) 1.248 9.326 ( -0.372 0.562 -0.828) 1.068 10.177 ( 0.083 -0.012 -0.648) 0.653 10.189 ( -0.196 -0.146 -0.437) 0.501 10.763 ( -0.012 0.001 -0.026) 0.029 10.775 ( -0.429 0.306 -0.193) 0.561 10.929 ( -0.061 0.018 -0.132) 0.147 10.943 ( -0.322 0.068 -0.135) 0.355 11.321 ( 0.464 -0.209 0.091) 0.517 11.352 ( 0.066 0.230 -0.173) 0.295 11.452 ( -0.326 0.111 0.356) 0.495 11.473 ( -0.365 0.103 -0.559) 0.675 11.491 ( 0.512 -0.230 0.359) 0.666 11.515 ( 0.285 0.313 0.051) 0.427 14.568 ( 0.320 0.134 0.457) 0.573 14.578 ( 0.324 -0.040 -0.076) 0.335 14.595 ( -0.178 -0.069 0.332) 0.383 14.609 ( -0.396 -0.152 0.487) 0.646 ======================= Grid point 22 (20/42) ======================= q-point: (-0.12 0.28 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 16.444 0.000 6.260) 17.595 1.171 ( 18.704 0.000 7.126) 20.015 1.297 ( -3.010 -0.000 2.183) 3.719 1.303 ( 4.883 0.000 -1.422) 5.086 1.459 ( 3.473 0.000 5.832) 6.788 1.592 ( 1.599 0.000 1.311) 2.068 1.642 ( 1.262 0.000 -3.055) 3.305 1.721 ( 7.421 0.000 5.793) 9.414 1.752 ( -1.826 -0.000 2.071) 2.761 1.972 ( -2.233 -0.000 -0.887) 2.403 1.992 ( -3.946 -0.000 -1.786) 4.331 2.042 ( 5.194 0.000 -1.006) 5.290 2.105 ( 1.599 0.000 4.314) 4.601 2.186 ( 7.672 0.000 3.980) 8.643 2.192 ( -1.455 -0.000 -0.102) 1.458 2.296 ( -1.352 -0.000 1.682) 2.158 2.327 ( -4.245 -0.000 1.557) 4.522 2.396 ( -4.217 -0.000 4.059) 5.853 2.426 ( -0.177 -0.000 0.809) 0.828 2.526 ( -2.021 -0.000 -2.883) 3.520 2.630 ( -1.431 -0.000 -2.137) 2.572 2.645 ( 3.547 0.000 -2.435) 4.303 2.971 ( -1.503 -0.000 4.826) 5.055 2.984 ( -2.367 -0.000 2.583) 3.504 3.154 ( -3.142 -0.000 2.332) 3.913 3.171 ( -4.976 -0.000 -4.179) 6.498 3.198 ( 3.433 0.000 1.365) 3.694 3.285 ( 0.391 0.000 4.829) 4.845 3.401 ( -3.565 -0.000 -3.529) 5.016 3.443 ( -0.141 0.000 -3.350) 3.353 3.568 ( -5.422 -0.000 3.366) 6.382 3.605 ( -2.622 -0.000 0.564) 2.682 3.733 ( -0.172 -0.000 -2.309) 2.315 3.752 ( 3.638 0.000 -1.415) 3.904 3.782 ( 2.000 0.000 -2.407) 3.129 3.876 ( -0.501 -0.000 -3.154) 3.193 3.945 ( -7.100 -0.000 5.414) 8.929 3.981 ( -2.052 -0.000 2.243) 3.040 4.030 ( 1.102 0.000 0.421) 1.180 4.111 ( -0.631 -0.000 2.540) 2.618 4.223 ( -0.034 -0.000 0.098) 0.104 4.255 ( -0.774 -0.000 2.820) 2.924 4.304 ( -0.779 -0.000 -0.131) 0.790 4.313 ( -2.802 -0.000 -1.869) 3.368 4.345 ( 1.943 0.000 2.694) 3.322 4.468 ( -2.110 -0.000 4.341) 4.827 4.558 ( 2.244 0.000 -4.407) 4.945 4.644 ( -0.423 -0.000 -2.576) 2.611 4.662 ( 2.224 0.000 0.640) 2.314 4.730 ( 4.350 0.000 -2.462) 4.999 4.776 ( 1.315 0.000 -0.301) 1.349 4.860 ( -0.856 -0.000 1.178) 1.456 4.914 ( 0.105 0.000 1.255) 1.259 5.045 ( 0.330 0.000 -0.369) 0.495 5.295 ( -0.041 0.000 -1.044) 1.045 5.395 ( 1.768 0.000 -2.933) 3.425 6.200 ( -0.398 -0.000 1.557) 1.607 6.277 ( -2.358 -0.000 -2.102) 3.159 6.332 ( 0.674 0.000 -1.506) 1.650 6.514 ( 0.792 0.000 -2.059) 2.206 8.157 ( 0.568 0.000 -0.202) 0.602 8.159 ( 0.432 0.000 0.146) 0.456 8.387 ( 0.305 0.000 0.656) 0.723 8.467 ( -1.008 -0.000 -0.893) 1.347 9.029 ( 0.744 0.000 1.090) 1.319 9.081 ( -0.532 -0.000 0.415) 0.675 9.248 ( 0.971 0.000 0.617) 1.150 9.334 ( -0.847 -0.000 -0.564) 1.018 10.195 ( 0.070 0.000 -0.621) 0.625 10.196 ( 0.128 0.000 -0.636) 0.649 10.766 ( 0.080 0.000 -0.148) 0.168 10.771 ( -0.419 -0.000 -0.079) 0.426 10.930 ( 0.085 0.000 -0.051) 0.099 10.940 ( -0.400 -0.000 -0.167) 0.434 11.328 ( 0.429 0.000 0.091) 0.439 11.356 ( -0.154 -0.000 -0.107) 0.188 11.442 ( -0.268 -0.000 0.147) 0.306 11.482 ( -0.250 -0.000 -0.758) 0.798 11.487 ( 0.318 0.000 0.507) 0.599 11.514 ( -0.107 -0.000 0.587) 0.596 14.568 ( 0.406 0.000 0.445) 0.602 14.581 ( 0.186 0.000 0.290) 0.345 14.585 ( -0.691 -0.000 0.381) 0.789 14.591 ( 0.276 0.000 0.088) 0.289 ======================= Grid point 23 (21/42) ======================= q-point: (-0.12 0.62 -0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 0.380 1.232 0.077) 1.292 1.236 ( -0.570 0.889 0.351) 1.113 1.423 ( 6.904 0.866 0.364) 6.968 1.510 ( 2.731 -2.436 3.191) 4.855 1.542 ( 5.284 1.331 0.803) 5.507 1.635 ( 1.366 -0.254 0.251) 1.412 1.670 ( 2.392 1.728 0.132) 2.953 1.760 ( 0.287 1.405 -1.605) 2.152 1.827 ( 2.030 -0.658 -0.836) 2.292 1.870 ( -0.614 -1.872 0.364) 2.004 1.963 ( 4.627 1.896 0.254) 5.007 2.070 ( -0.825 0.057 -0.459) 0.946 2.109 ( -1.445 -0.355 -0.996) 1.791 2.131 ( -5.354 -0.110 -1.797) 5.648 2.349 ( 1.900 -0.701 -1.552) 2.551 2.379 ( 2.259 -2.437 1.359) 3.590 2.405 ( -3.064 -1.454 1.996) 3.935 2.451 ( -2.163 0.649 -1.685) 2.818 2.507 ( 1.660 2.087 2.321) 3.535 2.568 ( -2.710 -1.289 -0.115) 3.003 2.631 ( -0.122 2.855 -0.188) 2.864 2.737 ( -6.792 -0.567 -0.595) 6.841 2.960 ( 2.293 -0.203 2.855) 3.667 3.002 ( -0.989 1.260 -1.023) 1.901 3.117 ( 4.867 -3.285 0.191) 5.875 3.218 ( 0.147 -0.687 -0.391) 0.804 3.232 ( 0.476 -0.275 -1.824) 1.905 3.313 ( -1.948 1.004 0.013) 2.192 3.401 ( 1.277 -0.645 0.764) 1.622 3.459 ( -2.424 0.852 0.914) 2.727 3.543 ( 2.555 -0.977 1.564) 3.151 3.610 ( -0.384 -1.022 -1.669) 1.994 3.690 ( -0.159 1.092 -0.294) 1.142 3.714 ( -3.243 -0.252 -0.642) 3.316 3.789 ( -0.065 0.600 0.071) 0.608 3.803 ( -0.363 -0.848 0.159) 0.936 3.992 ( 3.097 1.816 -0.929) 3.708 4.036 ( 0.884 1.011 -0.603) 1.473 4.091 ( -0.252 -0.414 -0.506) 0.701 4.113 ( -1.613 -0.322 -0.422) 1.698 4.201 ( 1.973 -0.832 -2.165) 3.045 4.250 ( -1.833 1.349 1.362) 2.653 4.315 ( 1.223 1.003 -0.156) 1.589 4.360 ( -2.452 0.875 0.626) 2.678 4.416 ( 2.328 0.629 0.540) 2.471 4.480 ( 0.191 -0.603 -0.107) 0.642 4.570 ( -1.121 -1.256 -0.764) 1.849 4.592 ( -0.322 -2.215 0.310) 2.260 4.642 ( 1.226 -0.093 -1.244) 1.749 4.662 ( 0.481 -0.164 1.863) 1.931 4.774 ( 1.691 0.368 2.282) 2.864 4.848 ( -2.319 0.276 -1.218) 2.634 4.986 ( 0.838 0.402 0.945) 1.325 5.027 ( -4.355 0.304 -0.694) 4.420 5.251 ( 0.560 -0.067 -0.267) 0.624 5.269 ( -1.215 -0.300 0.084) 1.254 6.225 ( 1.229 -0.077 -2.080) 2.417 6.236 ( 0.208 0.131 1.821) 1.838 6.382 ( 0.353 0.203 -0.330) 0.524 6.393 ( -0.684 -0.124 0.632) 0.939 8.154 ( 0.328 0.079 0.113) 0.356 8.164 ( -0.541 -0.145 0.052) 0.562 8.418 ( 0.290 0.136 0.219) 0.388 8.428 ( -0.624 -0.082 -0.273) 0.686 9.072 ( 0.737 0.020 0.289) 0.792 9.085 ( -0.479 -0.004 -0.282) 0.556 9.283 ( 0.817 0.007 0.482) 0.949 9.300 ( -0.702 -0.018 -0.483) 0.852 10.173 ( 0.212 0.001 -0.020) 0.213 10.179 ( -0.319 0.006 0.054) 0.324 10.762 ( 0.032 -0.019 0.010) 0.038 10.765 ( -0.237 0.004 -0.057) 0.244 10.928 ( 0.144 0.020 0.006) 0.146 10.934 ( -0.338 -0.017 -0.036) 0.341 11.337 ( 0.570 0.010 0.174) 0.596 11.346 ( -0.260 -0.011 -0.178) 0.315 11.454 ( -0.101 0.011 0.106) 0.147 11.455 ( -0.252 -0.030 -0.152) 0.296 11.511 ( 0.487 0.007 0.231) 0.540 11.517 ( -0.031 0.027 -0.247) 0.250 14.581 ( 0.391 0.085 0.035) 0.402 14.586 ( 0.303 -0.015 -0.061) 0.309 14.594 ( -0.025 -0.030 -0.061) 0.072 14.604 ( -0.637 -0.042 0.111) 0.648 ======================= Grid point 24 (22/42) ======================= q-point: (-0.13 -0.20 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -3.787 0.864 -1.923) 4.335 1.244 ( -0.764 0.216 0.860) 1.171 1.341 ( -8.039 -0.375 -6.204) 10.162 1.421 ( -6.303 -4.400 -4.733) 9.027 1.538 ( -4.784 0.089 -0.692) 4.834 1.594 ( -6.038 -0.093 -1.737) 6.284 1.674 ( -0.128 -0.108 -1.823) 1.830 1.778 ( 1.934 1.707 -0.106) 2.582 1.791 ( 0.212 -0.588 -0.837) 1.045 1.925 ( -0.417 0.629 1.136) 1.364 1.959 ( -1.592 0.967 0.819) 2.035 2.055 ( 2.157 -2.982 0.118) 3.683 2.143 ( 2.168 2.728 0.063) 3.485 2.175 ( 1.906 2.601 1.145) 3.422 2.266 ( -0.855 0.884 -4.852) 5.006 2.339 ( 1.358 0.553 -3.348) 3.655 2.398 ( 0.277 0.939 -3.237) 3.382 2.437 ( -1.043 -4.019 1.631) 4.461 2.467 ( -1.323 -0.444 -7.066) 7.203 2.535 ( 2.010 -2.365 0.736) 3.190 2.630 ( -1.145 1.270 0.851) 1.909 2.698 ( -0.039 -3.991 -4.762) 6.213 2.951 ( 3.017 1.438 2.465) 4.152 3.015 ( 1.935 2.697 0.550) 3.365 3.100 ( -1.898 -2.398 -1.834) 3.566 3.188 ( -3.240 4.064 -3.611) 6.329 3.259 ( 2.066 -2.840 -1.907) 3.997 3.313 ( 3.756 0.211 2.368) 4.445 3.399 ( -2.067 -1.914 1.636) 3.258 3.460 ( -0.241 -0.288 -0.792) 0.876 3.507 ( -0.677 0.753 -0.608) 1.181 3.622 ( 4.173 1.618 0.311) 4.486 3.699 ( -0.156 -0.428 -0.784) 0.907 3.726 ( 1.766 0.534 -0.323) 1.873 3.782 ( -0.248 0.254 1.012) 1.073 3.822 ( -0.316 -1.327 2.592) 2.929 3.995 ( -2.244 2.038 -0.910) 3.165 4.032 ( 0.416 0.575 -1.674) 1.818 4.080 ( 2.281 -1.451 -1.921) 3.316 4.107 ( 0.004 2.467 -1.277) 2.778 4.173 ( 3.114 2.917 -0.601) 4.309 4.256 ( 0.431 1.630 -0.301) 1.713 4.313 ( -2.393 -0.285 -1.607) 2.897 4.345 ( 0.598 -0.747 0.778) 1.233 4.430 ( -0.901 -1.802 -1.849) 2.734 4.496 ( -1.751 -0.661 2.588) 3.194 4.541 ( 1.964 0.098 -1.567) 2.515 4.595 ( 1.672 -0.638 0.197) 1.801 4.650 ( -1.474 -0.821 0.002) 1.687 4.686 ( -1.515 0.947 2.126) 2.777 4.754 ( -2.667 -1.632 1.900) 3.659 4.867 ( 1.746 0.173 -0.421) 1.804 4.957 ( 0.740 -0.433 -1.139) 1.425 5.048 ( 1.881 -0.283 0.852) 2.084 5.275 ( -0.098 -0.447 1.981) 2.033 5.311 ( 0.096 0.476 3.714) 3.746 6.192 ( -0.497 1.079 -0.875) 1.476 6.288 ( -0.403 -0.045 1.730) 1.777 6.307 ( -0.226 -0.276 -2.813) 2.836 6.465 ( 0.239 -0.509 3.787) 3.829 8.154 ( -0.420 -0.129 0.143) 0.462 8.164 ( 0.292 -0.224 0.005) 0.368 8.404 ( -0.111 -0.085 -0.755) 0.768 8.444 ( 0.547 0.220 0.902) 1.078 9.055 ( -0.608 -0.214 -1.194) 1.357 9.086 ( 0.377 0.219 -0.221) 0.489 9.267 ( -0.682 -0.323 -0.890) 1.167 9.316 ( 0.553 0.308 0.854) 1.063 10.180 ( -0.222 0.038 0.660) 0.697 10.184 ( 0.232 -0.096 0.579) 0.631 10.763 ( -0.048 -0.008 0.102) 0.113 10.767 ( 0.295 0.090 0.147) 0.341 10.929 ( -0.108 -0.017 0.085) 0.138 10.935 ( 0.354 0.062 0.131) 0.382 11.332 ( -0.444 -0.137 -0.214) 0.511 11.351 ( 0.155 0.144 0.252) 0.329 11.447 ( 0.174 -0.006 -0.307) 0.353 11.467 ( 0.210 0.080 0.673) 0.709 11.501 ( -0.312 -0.135 -0.664) 0.746 11.519 ( -0.029 0.172 -0.114) 0.208 14.576 ( -0.459 0.014 -0.392) 0.604 14.586 ( -0.048 0.075 -0.120) 0.149 14.591 ( -0.116 0.085 -0.290) 0.324 14.598 ( 0.552 -0.223 -0.376) 0.703 ======================= Grid point 25 (23/42) ======================= q-point: (-0.13 0.13 -0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( -6.696 -5.063 0.000) 8.395 1.212 ( -5.668 -6.908 0.000) 8.936 1.250 ( -2.404 0.195 -0.000) 2.412 1.332 ( -4.126 -0.488 0.000) 4.154 1.528 ( -4.852 0.231 0.000) 4.857 1.574 ( 1.487 2.538 -0.000) 2.941 1.690 ( 2.791 0.411 -0.000) 2.821 1.756 ( 3.317 -2.779 0.000) 4.327 1.800 ( -2.690 -2.526 0.000) 3.690 1.837 ( 6.021 4.812 -0.000) 7.708 1.923 ( -3.638 2.192 -0.000) 4.247 2.015 ( -6.497 -1.260 0.000) 6.619 2.061 ( -9.690 -2.978 0.000) 10.138 2.119 ( 1.812 0.233 -0.000) 1.827 2.202 ( -3.161 0.004 0.000) 3.161 2.239 ( 0.319 2.840 -0.000) 2.858 2.305 ( 0.004 -0.020 0.000) 0.020 2.404 ( 4.481 -0.469 0.000) 4.505 2.466 ( 3.467 -2.712 0.000) 4.402 2.497 ( -2.167 2.042 -0.000) 2.978 2.665 ( -0.678 2.509 -0.000) 2.599 2.805 ( 1.430 -2.410 0.000) 2.802 2.936 ( 1.091 0.187 -0.000) 1.107 2.964 ( 3.680 4.996 -0.000) 6.205 3.020 ( -0.300 -5.237 0.000) 5.246 3.112 ( 4.289 -4.444 0.000) 6.176 3.229 ( -4.724 -3.080 0.000) 5.640 3.333 ( 4.370 4.590 -0.000) 6.337 3.354 ( 3.393 5.501 -0.000) 6.463 3.392 ( -0.678 -1.917 0.000) 2.033 3.507 ( 0.295 5.278 -0.000) 5.287 3.605 ( -1.956 0.659 -0.000) 2.064 3.633 ( -3.849 1.946 -0.000) 4.313 3.817 ( -1.630 4.718 -0.000) 4.991 3.826 ( -3.372 -0.171 0.000) 3.376 3.864 ( 1.128 -0.912 0.000) 1.451 3.914 ( 0.569 -0.028 -0.000) 0.570 3.945 ( 4.697 -2.363 0.000) 5.258 4.046 ( 3.311 -4.447 0.000) 5.544 4.119 ( 3.731 -0.861 0.000) 3.829 4.222 ( -1.515 0.274 -0.000) 1.539 4.260 ( -1.229 1.423 -0.000) 1.880 4.264 ( -1.230 0.413 -0.000) 1.298 4.313 ( 0.264 0.487 -0.000) 0.554 4.348 ( 0.576 0.695 -0.000) 0.903 4.368 ( 0.603 1.867 -0.000) 1.962 4.573 ( 0.627 -3.467 0.000) 3.523 4.621 ( -1.762 0.720 -0.000) 1.904 4.687 ( -1.472 -0.604 0.000) 1.591 4.793 ( -0.480 -1.544 0.000) 1.617 4.825 ( -0.386 -1.726 0.000) 1.768 4.853 ( 1.667 -0.198 0.000) 1.679 4.969 ( 4.885 0.318 -0.000) 4.895 5.056 ( -0.231 0.126 -0.000) 0.263 5.339 ( -2.120 3.685 -0.000) 4.251 5.414 ( -1.535 -2.968 0.000) 3.341 6.160 ( -3.022 2.553 -0.000) 3.956 6.220 ( -0.320 -1.662 0.000) 1.693 6.359 ( 0.150 -0.048 0.000) 0.157 6.582 ( 3.237 -0.401 0.000) 3.262 8.166 ( 0.343 -0.439 0.000) 0.557 8.170 ( 0.290 -0.264 0.000) 0.392 8.395 ( 0.333 0.124 -0.000) 0.355 8.454 ( -0.266 0.221 -0.000) 0.346 9.027 ( 0.048 -0.445 0.000) 0.448 9.068 ( -0.113 0.379 -0.000) 0.395 9.256 ( 0.126 -0.556 0.000) 0.570 9.325 ( -0.268 0.583 -0.000) 0.641 10.201 ( -0.164 0.012 -0.000) 0.165 10.207 ( 0.193 -0.111 0.000) 0.223 10.764 ( -0.265 0.088 -0.000) 0.279 10.770 ( 0.130 0.064 -0.000) 0.145 10.934 ( -0.161 -0.079 0.000) 0.179 10.936 ( 0.271 0.167 -0.000) 0.319 11.331 ( -0.090 -0.107 0.000) 0.140 11.354 ( -0.158 0.095 -0.000) 0.184 11.438 ( 0.006 0.137 -0.000) 0.137 11.484 ( -0.285 -0.121 0.000) 0.309 11.490 ( 0.278 0.172 -0.000) 0.327 11.504 ( -0.002 -0.045 0.000) 0.045 14.564 ( -0.517 -0.040 0.000) 0.519 14.575 ( 0.229 0.125 -0.000) 0.261 14.581 ( 0.119 -0.047 0.000) 0.128 14.595 ( 0.251 -0.132 0.000) 0.284 ======================= Grid point 26 (24/42) ======================= q-point: (-0.13 0.47 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -1.437 -0.000 0.516) 1.527 1.258 ( -1.952 -0.000 -0.822) 2.118 1.430 ( -0.400 -0.000 2.378) 2.411 1.506 ( -2.873 -0.000 -1.089) 3.072 1.600 ( -1.724 -0.000 1.484) 2.275 1.607 ( -2.164 -0.000 5.284) 5.710 1.661 ( 0.748 0.000 4.415) 4.478 1.764 ( 1.723 0.000 -5.185) 5.464 1.817 ( -0.818 -0.000 -1.412) 1.631 1.840 ( -3.657 -0.000 1.029) 3.798 1.992 ( -0.971 -0.000 4.560) 4.662 2.012 ( 2.233 0.000 5.195) 5.654 2.021 ( -2.863 -0.000 -0.973) 3.024 2.157 ( -5.009 -0.000 -4.159) 6.510 2.303 ( -0.073 -0.000 2.386) 2.387 2.341 ( -3.270 -0.000 1.180) 3.477 2.377 ( 0.655 0.000 6.067) 6.103 2.458 ( 2.853 0.000 -3.357) 4.405 2.458 ( 5.976 0.000 4.802) 7.666 2.560 ( 1.149 0.000 4.484) 4.629 2.690 ( -2.722 -0.000 -0.465) 2.761 2.715 ( 6.612 0.000 -1.036) 6.693 2.960 ( 1.714 0.000 2.233) 2.815 3.002 ( -2.088 -0.000 1.269) 2.444 3.103 ( -4.071 -0.000 -1.382) 4.299 3.141 ( 6.891 0.000 0.696) 6.927 3.231 ( -3.071 -0.000 -0.727) 3.156 3.303 ( 1.295 0.000 1.852) 2.260 3.428 ( -2.176 -0.000 0.234) 2.189 3.470 ( 4.157 0.000 1.054) 4.289 3.550 ( -2.509 -0.000 0.911) 2.669 3.558 ( -0.524 -0.000 2.459) 2.515 3.721 ( -2.723 -0.000 -1.581) 3.149 3.721 ( 2.858 0.000 -1.108) 3.065 3.774 ( 0.624 0.000 -0.533) 0.821 3.800 ( -0.070 0.000 -1.563) 1.565 3.938 ( -4.747 -0.000 6.605) 8.135 4.024 ( -0.785 -0.000 1.874) 2.031 4.077 ( -2.568 -0.000 -0.864) 2.709 4.081 ( 3.240 0.000 -1.030) 3.400 4.187 ( -1.127 -0.000 2.441) 2.689 4.235 ( -1.023 -0.000 -1.539) 1.848 4.339 ( 0.059 -0.000 2.281) 2.282 4.356 ( 2.690 0.000 1.843) 3.261 4.402 ( -2.152 -0.000 2.188) 3.069 4.476 ( -1.258 -0.000 -0.854) 1.520 4.538 ( -0.455 -0.000 1.882) 1.936 4.589 ( 0.246 0.000 -2.505) 2.518 4.655 ( 2.920 0.000 -2.387) 3.771 4.741 ( -1.067 -0.000 -3.650) 3.803 4.811 ( 2.395 0.000 0.998) 2.595 4.848 ( 0.283 0.000 -2.897) 2.911 4.998 ( 4.896 0.000 1.760) 5.203 5.022 ( -0.401 -0.000 -1.040) 1.115 5.257 ( -0.753 -0.000 -1.382) 1.574 5.316 ( -0.366 -0.000 -4.197) 4.213 6.169 ( -2.604 -0.000 1.990) 3.278 6.297 ( 0.085 0.000 -2.869) 2.870 6.311 ( 0.426 0.000 3.643) 3.668 6.477 ( 1.352 0.000 -4.302) 4.509 8.163 ( 0.189 0.000 -0.403) 0.445 8.163 ( 0.542 0.000 -0.241) 0.593 8.410 ( 0.450 0.000 0.776) 0.897 8.435 ( -0.306 -0.000 -0.702) 0.765 9.067 ( 0.505 0.000 1.192) 1.295 9.076 ( -0.690 -0.000 0.194) 0.717 9.281 ( 0.714 0.000 0.847) 1.108 9.301 ( -0.847 -0.000 -0.800) 1.165 10.179 ( -0.159 -0.000 -0.633) 0.653 10.187 ( 0.333 0.000 -0.677) 0.755 10.763 ( -0.151 -0.000 -0.052) 0.160 10.765 ( 0.147 0.000 -0.092) 0.174 10.930 ( -0.158 -0.000 -0.126) 0.202 10.933 ( 0.260 0.000 -0.018) 0.260 11.338 ( 0.180 0.000 0.326) 0.373 11.344 ( -0.489 -0.000 -0.373) 0.615 11.445 ( 0.095 0.000 0.400) 0.411 11.465 ( 0.041 0.000 -0.630) 0.631 11.505 ( 0.119 0.000 0.699) 0.710 11.515 ( -0.498 -0.000 0.064) 0.502 14.578 ( -0.710 -0.000 0.436) 0.833 14.585 ( -0.172 -0.000 0.028) 0.174 14.586 ( 0.353 0.000 0.488) 0.602 14.604 ( 0.588 0.000 0.159) 0.609 ======================= Grid point 27 (25/42) ======================= q-point: (-0.15 -0.35 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( -16.056 -0.000 0.193) 16.057 1.215 ( -3.170 -0.000 1.724) 3.608 1.339 ( 0.162 0.000 -5.087) 5.089 1.346 ( -6.287 -0.000 -11.377) 12.998 1.428 ( -1.742 -0.000 -0.413) 1.790 1.592 ( -0.453 -0.000 -5.328) 5.348 1.703 ( -3.415 -0.000 1.889) 3.902 1.745 ( -2.330 -0.000 6.144) 6.571 1.793 ( -3.717 -0.000 -0.019) 3.717 1.793 ( -2.065 -0.000 0.109) 2.068 1.984 ( 2.310 0.000 0.808) 2.447 2.086 ( 3.946 0.000 1.558) 4.243 2.181 ( 1.693 0.000 4.309) 4.629 2.185 ( 1.878 0.000 -2.203) 2.895 2.299 ( 1.147 0.000 1.892) 2.213 2.308 ( -2.032 -0.000 2.223) 3.012 2.453 ( -0.162 0.000 -3.988) 3.992 2.492 ( 1.200 0.000 -4.325) 4.488 2.512 ( 1.876 0.000 -1.855) 2.638 2.598 ( 0.876 0.000 -3.098) 3.219 2.713 ( 0.393 0.000 1.295) 1.354 2.744 ( 0.968 0.000 -4.942) 5.036 2.979 ( 1.201 0.000 4.402) 4.563 2.998 ( -2.295 -0.000 0.317) 2.317 3.067 ( 0.065 -0.000 3.171) 3.172 3.197 ( 0.616 0.000 0.748) 0.969 3.274 ( 3.087 0.000 1.325) 3.359 3.310 ( 0.340 0.000 -1.447) 1.486 3.380 ( -1.543 -0.000 -2.446) 2.892 3.484 ( -2.566 -0.000 2.638) 3.680 3.518 ( 0.821 0.000 2.203) 2.352 3.613 ( 3.732 0.000 0.852) 3.828 3.709 ( 0.195 0.000 -0.164) 0.255 3.753 ( 0.127 0.000 0.939) 0.948 3.778 ( -2.019 -0.000 1.648) 2.606 3.844 ( 2.374 0.000 -0.587) 2.446 3.964 ( -2.991 -0.000 2.889) 4.158 4.006 ( 0.214 0.000 -0.022) 0.215 4.068 ( -2.695 -0.000 2.334) 3.565 4.088 ( 0.531 0.000 -1.558) 1.645 4.228 ( 3.017 0.000 0.121) 3.019 4.242 ( 0.948 0.000 2.287) 2.476 4.316 ( -2.155 -0.000 -2.498) 3.299 4.321 ( -2.633 -0.000 -0.092) 2.635 4.443 ( -0.802 -0.000 0.214) 0.830 4.485 ( -0.174 -0.000 -0.559) 0.586 4.521 ( -0.988 -0.000 1.000) 1.406 4.595 ( -0.412 -0.000 3.228) 3.254 4.643 ( -0.004 0.000 -3.245) 3.245 4.699 ( 4.085 0.000 -0.769) 4.157 4.764 ( 0.235 0.000 -3.853) 3.860 4.855 ( -0.216 -0.000 0.725) 0.757 4.962 ( -2.133 -0.000 -2.222) 3.080 5.148 ( 4.128 0.000 0.978) 4.242 5.249 ( 1.319 0.000 1.862) 2.282 5.307 ( 2.556 0.000 0.013) 2.556 6.190 ( -1.574 -0.000 4.129) 4.419 6.224 ( -0.972 -0.000 -3.519) 3.651 6.388 ( 0.032 -0.000 3.524) 3.524 6.399 ( 0.549 0.000 -5.224) 5.253 8.155 ( 0.046 0.000 -0.536) 0.538 8.168 ( 0.251 0.000 -0.323) 0.409 8.421 ( 0.090 0.000 -0.781) 0.786 8.438 ( 0.504 0.000 1.028) 1.144 9.057 ( -0.654 -0.000 -0.657) 0.927 9.091 ( 0.151 0.000 0.581) 0.600 9.268 ( -0.597 -0.000 -1.017) 1.179 9.311 ( 0.401 0.000 1.016) 1.093 10.170 ( -0.082 -0.000 -0.006) 0.082 10.185 ( 0.273 0.000 -0.162) 0.317 10.762 ( 0.037 0.000 0.018) 0.041 10.772 ( 0.362 0.000 0.293) 0.466 10.928 ( 0.068 0.000 -0.007) 0.069 10.940 ( 0.265 0.000 0.144) 0.301 11.325 ( -0.511 -0.000 -0.366) 0.628 11.347 ( -0.047 -0.000 0.397) 0.399 11.461 ( 0.315 0.000 0.657) 0.729 11.461 ( 0.501 0.000 -0.435) 0.664 11.497 ( -0.773 -0.000 -0.297) 0.828 11.514 ( -0.257 -0.000 0.394) 0.471 14.573 ( -0.437 -0.000 0.359) 0.566 14.577 ( -0.219 -0.000 -0.294) 0.367 14.598 ( 0.177 0.000 -0.004) 0.177 14.615 ( 0.430 0.000 -0.193) 0.471 ======================= Grid point 29 (26/42) ======================= q-point: (-0.15 0.32 -0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -9.436 -10.551 4.103) 14.738 1.087 ( -8.876 -12.722 7.405) 17.189 1.148 ( -5.138 -0.150 0.360) 5.152 1.328 ( -2.006 -2.487 5.982) 6.782 1.451 ( -3.477 1.693 0.688) 3.928 1.491 ( -2.605 -2.265 0.364) 3.471 1.632 ( -5.187 -0.915 0.129) 5.269 1.697 ( -8.367 -2.418 2.845) 9.162 1.736 ( -5.378 -5.923 1.670) 8.172 1.807 ( -2.746 2.951 -0.363) 4.047 1.918 ( -5.838 -1.541 4.853) 7.746 2.027 ( 3.335 2.181 2.892) 4.924 2.088 ( 3.219 2.538 3.855) 5.627 2.130 ( -0.039 0.893 -0.340) 0.956 2.183 ( 1.089 2.861 0.575) 3.115 2.288 ( 0.896 0.580 3.306) 3.473 2.349 ( 2.986 2.383 1.544) 4.120 2.431 ( -0.368 1.428 3.683) 3.967 2.501 ( 0.875 -2.186 0.784) 2.482 2.565 ( 3.841 0.119 0.367) 3.860 2.649 ( -0.509 -0.163 -1.490) 1.583 2.832 ( 1.574 -3.395 1.308) 3.964 2.921 ( 0.805 1.918 1.475) 2.550 2.999 ( -0.605 3.246 -2.059) 3.891 3.062 ( 0.619 -4.079 2.930) 5.060 3.127 ( 1.947 0.361 -0.965) 2.203 3.263 ( 0.038 0.416 -1.046) 1.126 3.345 ( 0.403 3.368 -0.352) 3.410 3.408 ( -1.347 5.061 -1.934) 5.583 3.462 ( 2.995 0.811 3.278) 4.514 3.537 ( -0.570 1.496 0.092) 1.604 3.570 ( -2.956 0.924 2.826) 4.193 3.647 ( 3.703 3.014 -0.107) 4.776 3.729 ( -2.466 3.215 -1.937) 4.491 3.791 ( -0.467 0.082 -0.777) 0.910 3.895 ( 2.070 0.225 1.193) 2.400 3.962 ( 2.557 -2.142 0.288) 3.348 4.021 ( 3.598 -1.646 -2.519) 4.691 4.108 ( -0.223 1.625 -5.173) 5.426 4.129 ( 2.047 -3.231 0.770) 3.902 4.202 ( 1.299 0.937 -0.134) 1.607 4.235 ( 2.291 -1.453 1.325) 3.019 4.289 ( 0.346 -0.438 0.634) 0.844 4.339 ( -0.144 -0.302 0.294) 0.446 4.379 ( 0.793 0.299 1.432) 1.664 4.447 ( 0.703 3.121 3.514) 4.752 4.494 ( -3.409 3.025 -1.933) 4.951 4.604 ( -2.882 0.532 -1.551) 3.316 4.662 ( 0.421 -2.645 1.326) 2.988 4.771 ( 0.291 -2.460 -1.751) 3.033 4.824 ( 1.865 -1.341 -0.249) 2.311 4.873 ( -0.010 -1.975 0.059) 1.975 5.022 ( 0.180 -2.097 -1.023) 2.340 5.106 ( 4.005 0.084 0.802) 4.086 5.253 ( -3.789 2.025 -0.091) 4.298 5.337 ( -2.448 0.023 -1.243) 2.745 6.082 ( -4.016 2.482 1.153) 4.860 6.249 ( 0.390 -1.321 2.492) 2.848 6.341 ( -0.170 -0.604 -1.813) 1.919 6.624 ( 4.065 -0.923 -5.351) 6.783 8.166 ( 0.118 -0.895 -0.434) 1.001 8.179 ( 0.359 -0.552 0.088) 0.664 8.403 ( 0.257 -0.566 0.173) 0.646 8.453 ( 0.318 1.212 -0.241) 1.276 9.033 ( -0.369 -1.013 0.872) 1.386 9.073 ( 0.075 0.888 0.460) 1.003 9.257 ( -0.376 -1.395 0.449) 1.513 9.319 ( 0.034 1.433 -0.371) 1.481 10.191 ( -0.065 -0.024 -0.624) 0.628 10.204 ( 0.149 -0.211 -0.548) 0.606 10.761 ( -0.105 0.193 0.085) 0.236 10.772 ( 0.144 0.204 -0.095) 0.268 10.932 ( 0.111 0.011 -0.156) 0.191 10.942 ( 0.275 0.212 -0.027) 0.348 11.327 ( -0.313 -0.384 0.073) 0.501 11.348 ( -0.218 0.403 -0.158) 0.485 11.442 ( 0.107 0.236 0.289) 0.389 11.478 ( 0.081 0.056 -0.209) 0.231 11.494 ( -0.019 -0.222 -0.012) 0.223 11.505 ( -0.278 0.311 0.218) 0.471 14.557 ( -0.427 0.088 0.364) 0.568 14.580 ( -0.055 -0.175 0.114) 0.216 14.587 ( 0.235 0.148 0.258) 0.379 14.605 ( 0.290 -0.279 0.372) 0.548 ======================= Grid point 30 (27/42) ======================= q-point: (-0.17 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -0.000 -1.830 -1.307) 2.249 1.113 ( -0.000 1.029 1.797) 2.071 1.201 ( 0.000 -13.990 10.899) 17.735 1.373 ( -0.000 -2.798 -0.286) 2.812 1.452 ( 0.000 -0.206 0.799) 0.826 1.541 ( 0.000 3.000 0.959) 3.150 1.617 ( -0.000 -1.477 5.047) 5.258 1.695 ( 0.000 4.349 3.837) 5.800 1.703 ( 0.000 -3.522 1.197) 3.720 1.774 ( -0.000 -1.110 -1.061) 1.535 1.930 ( 0.000 -4.827 5.499) 7.317 2.092 ( 0.000 2.571 0.729) 2.673 2.151 ( 0.000 -3.434 3.806) 5.126 2.197 ( 0.000 4.871 -0.482) 4.895 2.256 ( 0.000 -2.676 6.380) 6.918 2.353 ( 0.000 4.222 0.154) 4.224 2.432 ( 0.000 -2.572 3.060) 3.998 2.494 ( -0.000 -2.905 1.711) 3.372 2.547 ( -0.000 -2.350 -1.160) 2.621 2.592 ( 0.000 2.017 5.065) 5.452 2.643 ( -0.000 0.727 -0.733) 1.032 2.937 ( 0.000 3.507 -0.513) 3.544 2.940 ( 0.000 -2.392 3.889) 4.565 2.966 ( 0.000 2.098 -2.174) 3.021 3.100 ( 0.000 0.345 -2.293) 2.319 3.156 ( -0.000 1.252 -2.641) 2.923 3.228 ( -0.000 0.719 4.052) 4.116 3.286 ( 0.000 0.478 0.841) 0.967 3.417 ( 0.000 3.797 -1.800) 4.202 3.449 ( -0.000 -2.671 -0.973) 2.843 3.520 ( 0.000 2.309 0.053) 2.309 3.599 ( -0.000 0.430 1.587) 1.644 3.677 ( 0.000 1.319 -0.956) 1.629 3.692 ( -0.000 2.414 1.950) 3.103 3.762 ( 0.000 0.521 -0.771) 0.931 3.951 ( 0.000 -0.090 1.663) 1.665 3.984 ( -0.000 -1.647 -2.765) 3.218 4.013 ( -0.000 -1.015 0.159) 1.028 4.031 ( -0.000 4.797 -2.949) 5.631 4.160 ( -0.000 -1.725 0.161) 1.732 4.239 ( 0.000 0.759 1.034) 1.283 4.247 ( -0.000 -1.637 -2.987) 3.406 4.296 ( 0.000 -1.904 -1.217) 2.260 4.337 ( -0.000 -1.887 1.099) 2.184 4.392 ( -0.000 0.814 -1.171) 1.426 4.430 ( -0.000 0.301 1.403) 1.435 4.515 ( 0.000 1.055 2.641) 2.844 4.570 ( 0.000 4.040 1.289) 4.240 4.696 ( 0.000 -1.127 1.974) 2.273 4.711 ( 0.000 -1.230 -3.770) 3.965 4.820 ( 0.000 -1.991 -3.234) 3.797 4.873 ( -0.000 -1.418 -0.293) 1.448 4.967 ( -0.000 -1.522 -2.572) 2.989 5.167 ( 0.000 1.119 -0.077) 1.121 5.252 ( 0.000 2.009 2.699) 3.364 5.321 ( 0.000 0.261 0.735) 0.779 6.093 ( 0.000 0.867 4.021) 4.114 6.283 ( 0.000 -0.843 -3.522) 3.621 6.315 ( 0.000 -0.791 3.415) 3.505 6.530 ( -0.000 -0.913 -7.130) 7.188 8.158 ( 0.000 -0.785 -0.479) 0.919 8.182 ( -0.000 -0.117 -0.142) 0.184 8.412 ( 0.000 -0.665 0.396) 0.774 8.451 ( 0.000 0.948 -0.382) 1.022 9.045 ( 0.000 -0.771 0.686) 1.032 9.084 ( 0.000 0.639 0.520) 0.823 9.261 ( 0.000 -1.087 0.386) 1.153 9.313 ( 0.000 1.094 -0.214) 1.115 10.177 ( -0.000 0.004 -0.657) 0.657 10.195 ( -0.000 -0.173 -0.529) 0.556 10.762 ( -0.000 0.095 0.110) 0.145 10.773 ( -0.000 0.271 0.044) 0.274 10.930 ( 0.000 -0.047 -0.175) 0.181 10.944 ( -0.000 0.223 -0.036) 0.226 11.322 ( 0.000 -0.391 -0.146) 0.418 11.344 ( 0.000 0.427 0.073) 0.433 11.453 ( -0.000 0.172 0.581) 0.606 11.482 ( -0.000 -0.082 -0.583) 0.588 11.483 ( 0.000 -0.006 0.176) 0.176 11.506 ( 0.000 0.208 0.216) 0.300 14.561 ( -0.000 0.146 0.485) 0.506 14.578 ( -0.000 -0.185 -0.159) 0.243 14.597 ( 0.000 0.074 0.346) 0.354 14.617 ( -0.000 -0.188 0.375) 0.420 ======================= Grid point 31 (28/42) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -0.000 0.000 -9.331) 9.331 0.921 ( -0.000 0.000 -20.246) 20.246 1.182 ( -0.000 0.000 -1.562) 1.562 1.323 ( 0.000 -0.000 0.700) 0.700 1.432 ( -0.000 0.000 -7.252) 7.252 1.450 ( 0.000 -0.000 3.545) 3.545 1.494 ( -0.000 0.000 -22.636) 22.636 1.684 ( -0.000 0.000 -2.751) 2.751 1.784 ( -0.000 0.000 -1.521) 1.521 1.834 ( -0.000 0.000 -10.312) 10.312 1.869 ( 0.000 -0.000 4.832) 4.832 2.062 ( -0.000 0.000 -4.585) 4.585 2.221 ( 0.000 -0.000 2.987) 2.987 2.231 ( -0.000 0.000 -3.558) 3.558 2.286 ( 0.000 -0.000 3.906) 3.906 2.349 ( -0.000 0.000 -1.811) 1.811 2.406 ( 0.000 -0.000 3.339) 3.339 2.426 ( -0.000 0.000 -1.474) 1.474 2.493 ( -0.000 0.000 -1.762) 1.762 2.608 ( 0.000 -0.000 0.279) 0.279 2.668 ( -0.000 0.000 -3.492) 3.492 2.727 ( -0.000 0.000 -2.819) 2.819 3.024 ( 0.000 -0.000 0.354) 0.354 3.048 ( 0.000 -0.000 4.714) 4.714 3.052 ( -0.000 0.000 -3.934) 3.934 3.296 ( 0.000 -0.000 0.357) 0.357 3.296 ( -0.000 0.000 -0.019) 0.019 3.315 ( 0.000 -0.000 6.991) 6.991 3.362 ( 0.000 -0.000 1.837) 1.837 3.507 ( 0.000 -0.000 1.248) 1.248 3.635 ( -0.000 0.000 -4.233) 4.233 3.643 ( 0.000 -0.000 2.974) 2.974 3.684 ( -0.000 0.000 -1.538) 1.538 3.756 ( -0.000 0.000 -0.011) 0.011 3.802 ( 0.000 -0.000 3.325) 3.325 3.854 ( -0.000 0.000 -1.816) 1.816 3.980 ( 0.000 -0.000 6.879) 6.879 4.003 ( -0.000 0.000 -1.374) 1.374 4.070 ( -0.000 0.000 -1.236) 1.236 4.076 ( 0.000 -0.000 1.728) 1.728 4.206 ( -0.000 0.000 -1.789) 1.789 4.259 ( -0.000 0.000 -1.865) 1.865 4.279 ( -0.000 0.000 -0.226) 0.226 4.366 ( 0.000 -0.000 3.371) 3.371 4.374 ( -0.000 0.000 -1.494) 1.494 4.440 ( -0.000 0.000 -0.717) 0.717 4.552 ( -0.000 0.000 -0.615) 0.615 4.600 ( -0.000 0.000 -1.982) 1.982 4.669 ( 0.000 -0.000 4.969) 4.969 4.748 ( -0.000 0.000 -0.302) 0.302 4.764 ( 0.000 -0.000 1.295) 1.295 4.836 ( -0.000 0.000 -0.685) 0.685 4.896 ( -0.000 0.000 -0.930) 0.930 5.201 ( 0.000 -0.000 1.474) 1.474 5.337 ( -0.000 0.000 -0.741) 0.741 5.341 ( 0.000 -0.000 2.423) 2.423 6.125 ( -0.000 0.000 -4.071) 4.071 6.252 ( 0.000 -0.000 3.576) 3.576 6.317 ( -0.000 0.000 -3.496) 3.496 6.455 ( 0.000 -0.000 3.259) 3.259 8.147 ( -0.000 0.000 -0.279) 0.279 8.160 ( -0.000 0.000 -0.570) 0.570 8.403 ( -0.000 0.000 -1.125) 1.125 8.469 ( 0.000 -0.000 1.447) 1.447 9.028 ( -0.000 0.000 -1.283) 1.283 9.098 ( -0.000 0.000 -0.075) 0.075 9.238 ( -0.000 0.000 -1.177) 1.177 9.336 ( 0.000 -0.000 1.012) 1.012 10.176 ( 0.000 -0.000 0.636) 0.636 10.190 ( 0.000 -0.000 0.288) 0.288 10.763 ( 0.000 -0.000 0.022) 0.022 10.787 ( 0.000 -0.000 0.566) 0.566 10.930 ( 0.000 -0.000 0.034) 0.034 10.947 ( 0.000 -0.000 0.240) 0.240 11.314 ( -0.000 0.000 -0.113) 0.113 11.352 ( 0.000 -0.000 0.215) 0.215 11.460 ( -0.000 0.000 -0.453) 0.453 11.478 ( 0.000 -0.000 0.601) 0.601 11.482 ( -0.000 0.000 -0.255) 0.255 11.515 ( 0.000 -0.000 0.131) 0.131 14.567 ( -0.000 0.000 -0.475) 0.475 14.574 ( 0.000 -0.000 0.115) 0.115 14.595 ( -0.000 0.000 -0.393) 0.393 14.612 ( -0.000 0.000 -0.536) 0.536 ======================= Grid point 32 (29/42) ======================= q-point: (-0.17 0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( -0.000 -23.614 0.000) 23.614 0.493 ( -0.000 -25.190 0.000) 25.190 0.742 ( -0.000 -38.416 0.000) 38.416 1.092 ( 0.000 0.954 -0.000) 0.954 1.287 ( 0.000 2.233 -0.000) 2.233 1.511 ( 0.000 0.976 -0.000) 0.976 1.513 ( 0.000 7.112 -0.000) 7.112 1.559 ( 0.000 0.078 -0.000) 0.078 1.632 ( -0.000 -0.128 0.000) 0.128 1.678 ( -0.000 -4.620 0.000) 4.620 1.919 ( -0.000 -4.390 0.000) 4.390 1.985 ( 0.000 5.903 -0.000) 5.903 2.153 ( 0.000 3.513 -0.000) 3.513 2.185 ( 0.000 6.932 -0.000) 6.932 2.280 ( -0.000 -4.340 0.000) 4.340 2.331 ( 0.000 4.881 -0.000) 4.881 2.352 ( 0.000 1.904 -0.000) 1.904 2.458 ( -0.000 -1.123 0.000) 1.123 2.490 ( -0.000 -4.911 0.000) 4.911 2.637 ( 0.000 6.056 -0.000) 6.056 2.641 ( -0.000 -1.448 0.000) 1.448 2.785 ( -0.000 -4.168 0.000) 4.168 2.870 ( -0.000 -2.891 0.000) 2.891 2.952 ( -0.000 -0.967 0.000) 0.967 3.014 ( 0.000 0.953 -0.000) 0.953 3.307 ( 0.000 6.308 -0.000) 6.308 3.389 ( 0.000 5.706 -0.000) 5.706 3.397 ( -0.000 -3.248 0.000) 3.248 3.423 ( -0.000 -1.905 0.000) 1.905 3.471 ( 0.000 3.341 -0.000) 3.341 3.539 ( 0.000 1.728 -0.000) 1.728 3.582 ( 0.000 5.728 -0.000) 5.728 3.718 ( -0.000 -2.824 0.000) 2.824 3.795 ( 0.000 1.330 -0.000) 1.330 3.875 ( 0.000 9.646 -0.000) 9.646 3.921 ( -0.000 -3.542 0.000) 3.542 3.942 ( 0.000 1.595 -0.000) 1.595 4.007 ( -0.000 -0.542 0.000) 0.542 4.093 ( -0.000 -2.008 0.000) 2.008 4.171 ( -0.000 -3.181 0.000) 3.181 4.212 ( 0.000 0.484 -0.000) 0.484 4.280 ( 0.000 0.508 -0.000) 0.508 4.346 ( 0.000 0.386 -0.000) 0.386 4.353 ( 0.000 0.537 -0.000) 0.537 4.366 ( 0.000 2.130 -0.000) 2.130 4.473 ( -0.000 -5.886 0.000) 5.886 4.504 ( 0.000 4.429 -0.000) 4.429 4.568 ( -0.000 -3.942 0.000) 3.942 4.692 ( 0.000 7.739 -0.000) 7.739 4.728 ( -0.000 -4.278 0.000) 4.278 4.788 ( 0.000 0.195 -0.000) 0.195 4.866 ( 0.000 0.511 -0.000) 0.511 4.959 ( -0.000 -4.657 0.000) 4.657 5.072 ( -0.000 -5.867 0.000) 5.867 5.219 ( 0.000 1.753 -0.000) 1.753 5.337 ( 0.000 1.760 -0.000) 1.760 6.023 ( 0.000 1.031 -0.000) 1.031 6.186 ( -0.000 -1.929 0.000) 1.929 6.337 ( -0.000 -1.040 0.000) 1.040 6.783 ( 0.000 1.073 -0.000) 1.073 8.155 ( -0.000 -1.126 0.000) 1.126 8.159 ( -0.000 -0.733 0.000) 0.733 8.396 ( -0.000 -0.490 0.000) 0.490 8.493 ( 0.000 1.501 -0.000) 1.501 9.000 ( -0.000 -0.742 0.000) 0.742 9.084 ( 0.000 0.543 -0.000) 0.543 9.220 ( -0.000 -1.045 0.000) 1.045 9.350 ( 0.000 1.059 -0.000) 1.059 10.197 ( 0.000 0.050 -0.000) 0.050 10.205 ( -0.000 -0.360 0.000) 0.360 10.764 ( 0.000 0.289 -0.000) 0.289 10.779 ( 0.000 0.243 -0.000) 0.243 10.939 ( 0.000 0.104 -0.000) 0.104 10.950 ( 0.000 0.275 -0.000) 0.275 11.316 ( -0.000 -0.242 0.000) 0.242 11.353 ( 0.000 0.262 -0.000) 0.262 11.447 ( 0.000 0.367 -0.000) 0.367 11.479 ( -0.000 -0.007 0.000) 0.007 11.493 ( -0.000 -0.143 0.000) 0.143 11.507 ( 0.000 0.315 -0.000) 0.315 14.551 ( 0.000 0.164 -0.000) 0.164 14.574 ( -0.000 -0.175 0.000) 0.175 14.588 ( -0.000 -0.127 0.000) 0.127 14.598 ( -0.000 -0.173 0.000) 0.173 ======================= Grid point 36 (30/42) ======================= q-point: (-0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 19.514 0.000 -0.000) 19.514 1.092 ( 22.229 0.000 -0.000) 22.229 1.274 ( -4.958 -0.000 0.000) 4.958 1.319 ( 5.280 0.000 -0.000) 5.280 1.401 ( 4.667 0.000 -0.000) 4.667 1.605 ( -2.917 -0.000 0.000) 2.917 1.631 ( 15.058 0.000 -0.000) 15.058 1.685 ( 1.383 0.000 -0.000) 1.383 1.721 ( -4.985 -0.000 0.000) 4.985 1.979 ( 0.403 0.000 -0.000) 0.403 1.998 ( -1.992 -0.000 0.000) 1.992 2.049 ( 17.302 0.000 -0.000) 17.302 2.079 ( -5.482 -0.000 0.000) 5.482 2.175 ( -1.234 -0.000 0.000) 1.234 2.185 ( 2.039 0.000 -0.000) 2.039 2.271 ( -4.227 -0.000 0.000) 4.227 2.290 ( 0.280 0.000 -0.000) 0.280 2.340 ( -5.656 -0.000 0.000) 5.656 2.439 ( -2.446 -0.000 0.000) 2.446 2.556 ( -4.316 -0.000 0.000) 4.316 2.666 ( -1.861 -0.000 0.000) 1.861 2.687 ( 5.064 0.000 -0.000) 5.064 2.907 ( -1.415 -0.000 0.000) 1.415 2.943 ( -2.013 -0.000 0.000) 2.013 3.131 ( -2.874 -0.000 0.000) 2.874 3.173 ( 5.907 0.000 -0.000) 5.907 3.222 ( -0.236 -0.000 0.000) 0.236 3.232 ( -8.028 -0.000 0.000) 8.028 3.453 ( -5.387 -0.000 0.000) 5.387 3.484 ( -2.350 -0.000 0.000) 2.350 3.525 ( -4.655 -0.000 0.000) 4.655 3.590 ( -2.591 -0.000 0.000) 2.591 3.740 ( -1.573 -0.000 0.000) 1.573 3.769 ( 5.103 0.000 -0.000) 5.103 3.821 ( 1.789 0.000 -0.000) 1.789 3.900 ( -6.533 -0.000 0.000) 6.533 3.907 ( -1.149 -0.000 0.000) 1.149 3.957 ( -3.769 -0.000 0.000) 3.769 4.021 ( 2.628 0.000 -0.000) 2.628 4.080 ( -0.084 -0.000 0.000) 0.084 4.222 ( 1.733 0.000 -0.000) 1.733 4.226 ( -0.410 -0.000 0.000) 0.410 4.285 ( 2.485 0.000 -0.000) 2.485 4.329 ( -1.884 -0.000 0.000) 1.884 4.356 ( -4.133 -0.000 0.000) 4.133 4.402 ( -2.766 -0.000 0.000) 2.766 4.611 ( 0.473 0.000 -0.000) 0.473 4.645 ( 3.956 0.000 -0.000) 3.956 4.686 ( -0.296 -0.000 0.000) 0.296 4.755 ( 3.744 0.000 -0.000) 3.744 4.760 ( 5.208 0.000 -0.000) 5.208 4.844 ( -1.379 -0.000 0.000) 1.379 4.901 ( -0.723 -0.000 0.000) 0.723 5.052 ( 1.350 0.000 -0.000) 1.350 5.306 ( 0.405 0.000 -0.000) 0.405 5.424 ( 2.677 0.000 -0.000) 2.677 6.178 ( -0.056 -0.000 0.000) 0.056 6.315 ( -5.201 -0.000 0.000) 5.201 6.347 ( 0.633 0.000 -0.000) 0.633 6.535 ( 0.987 0.000 -0.000) 0.987 8.157 ( 0.587 0.000 -0.000) 0.587 8.159 ( 0.655 0.000 -0.000) 0.655 8.380 ( 0.373 0.000 -0.000) 0.373 8.477 ( -1.162 -0.000 0.000) 1.162 9.017 ( 0.796 0.000 -0.000) 0.796 9.077 ( -0.560 -0.000 0.000) 0.560 9.241 ( 1.016 0.000 -0.000) 1.016 9.339 ( -0.898 -0.000 0.000) 0.898 10.202 ( 0.006 0.000 -0.000) 0.006 10.203 ( 0.243 0.000 -0.000) 0.243 10.767 ( 0.104 0.000 -0.000) 0.104 10.772 ( -0.379 -0.000 0.000) 0.379 10.931 ( 0.092 0.000 -0.000) 0.092 10.942 ( -0.407 -0.000 0.000) 0.407 11.327 ( 0.389 0.000 -0.000) 0.389 11.357 ( -0.103 -0.000 0.000) 0.103 11.441 ( -0.296 -0.000 0.000) 0.296 11.481 ( 0.301 0.000 -0.000) 0.301 11.494 ( -0.299 -0.000 0.000) 0.299 11.503 ( -0.031 -0.000 0.000) 0.031 14.563 ( 0.368 0.000 -0.000) 0.368 14.578 ( 0.232 0.000 -0.000) 0.232 14.581 ( -0.640 -0.000 0.000) 0.640 14.590 ( 0.244 0.000 -0.000) 0.244 ======================= Grid point 40 (31/42) ======================= q-point: (-0.22 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( -2.089 -0.000 0.944) 2.292 1.282 ( -3.974 -0.000 -1.345) 4.196 1.334 ( -0.309 -0.000 6.832) 6.839 1.477 ( -2.830 -0.000 7.535) 8.049 1.495 ( -1.466 -0.000 3.607) 3.894 1.529 ( -1.205 -0.000 0.193) 1.220 1.655 ( 8.863 0.000 -1.571) 9.001 1.793 ( 2.320 0.000 1.320) 2.669 1.825 ( -5.664 -0.000 0.615) 5.697 1.842 ( 1.113 0.000 0.030) 1.113 1.931 ( -2.908 -0.000 1.742) 3.390 1.960 ( -4.116 -0.000 -1.337) 4.328 2.066 ( -6.167 -0.000 -2.592) 6.690 2.202 ( -5.684 -0.000 0.500) 5.706 2.232 ( 0.430 0.000 4.982) 5.000 2.248 ( -0.186 -0.000 4.171) 4.175 2.320 ( -1.638 -0.000 1.152) 2.003 2.414 ( 7.710 0.000 0.751) 7.747 2.451 ( -1.007 -0.000 2.295) 2.506 2.516 ( 1.286 0.000 -0.493) 1.378 2.658 ( 1.741 0.000 1.816) 2.516 2.768 ( 6.488 0.000 -4.029) 7.637 2.932 ( -1.298 -0.000 4.476) 4.660 2.956 ( -3.048 -0.000 -0.043) 3.048 3.114 ( 0.235 0.000 -0.235) 0.333 3.152 ( 8.524 0.000 -1.677) 8.688 3.255 ( -3.954 -0.000 -0.929) 4.062 3.260 ( 2.078 0.000 1.781) 2.737 3.417 ( 4.047 0.000 3.592) 5.411 3.439 ( -2.256 -0.000 1.876) 2.934 3.443 ( -5.405 -0.000 3.791) 6.601 3.535 ( -2.080 -0.000 0.711) 2.198 3.682 ( -4.913 -0.000 2.948) 5.729 3.773 ( -2.658 -0.000 -3.186) 4.150 3.830 ( 0.087 -0.000 2.494) 2.496 3.833 ( -2.196 -0.000 -0.782) 2.331 3.884 ( 6.942 0.000 -6.257) 9.346 3.966 ( 0.428 0.000 3.229) 3.258 4.112 ( 5.032 0.000 -1.549) 5.265 4.114 ( 0.612 0.000 -0.960) 1.139 4.174 ( -2.458 -0.000 -2.301) 3.367 4.233 ( -0.746 -0.000 1.609) 1.774 4.304 ( 0.996 0.000 1.124) 1.502 4.316 ( 1.652 0.000 1.221) 2.054 4.353 ( -1.172 -0.000 2.794) 3.030 4.421 ( -2.151 -0.000 4.888) 5.340 4.568 ( -2.707 -0.000 -3.304) 4.272 4.642 ( -0.430 -0.000 -2.458) 2.495 4.665 ( 0.858 0.000 0.984) 1.305 4.789 ( -0.281 -0.000 -1.642) 1.666 4.827 ( 1.725 0.000 -1.834) 2.518 4.874 ( 1.911 0.000 0.662) 2.023 4.968 ( 6.080 0.000 1.161) 6.190 5.042 ( -0.414 -0.000 -1.108) 1.183 5.284 ( -1.494 -0.000 -1.087) 1.848 5.403 ( -1.380 -0.000 -3.831) 4.072 6.146 ( -4.154 -0.000 0.632) 4.202 6.254 ( 0.129 0.000 1.828) 1.833 6.342 ( 0.320 0.000 -1.585) 1.617 6.552 ( 2.965 0.000 -3.032) 4.241 8.169 ( 0.528 0.000 -0.170) 0.555 8.169 ( 0.589 0.000 -0.290) 0.657 8.397 ( 0.580 0.000 0.515) 0.776 8.448 ( -0.682 -0.000 -0.536) 0.867 9.043 ( 0.596 0.000 1.000) 1.164 9.068 ( -0.667 -0.000 0.436) 0.797 9.267 ( 0.811 0.000 0.502) 0.954 9.314 ( -0.960 -0.000 -0.454) 1.062 10.193 ( -0.124 -0.000 -0.657) 0.668 10.201 ( 0.277 0.000 -0.629) 0.687 10.763 ( -0.299 -0.000 -0.012) 0.299 10.768 ( 0.095 0.000 -0.159) 0.185 10.933 ( -0.196 -0.000 -0.135) 0.238 10.934 ( 0.247 0.000 -0.054) 0.252 11.333 ( 0.083 0.000 0.178) 0.197 11.350 ( -0.350 -0.000 -0.233) 0.420 11.439 ( -0.028 -0.000 0.233) 0.235 11.478 ( -0.140 -0.000 -0.627) 0.642 11.493 ( 0.252 0.000 0.460) 0.525 11.510 ( -0.286 -0.000 0.394) 0.487 14.569 ( -0.684 -0.000 0.422) 0.804 14.577 ( 0.355 0.000 0.378) 0.519 14.583 ( 0.020 0.000 0.098) 0.100 14.599 ( 0.449 0.000 0.243) 0.511 ======================= Grid point 43 (32/42) ======================= q-point: (-0.23 0.23 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( -8.480 -14.046 0.000) 16.407 1.008 ( -9.802 -16.788 0.000) 19.440 1.158 ( -5.156 -0.606 0.000) 5.191 1.260 ( -1.395 1.356 -0.000) 1.946 1.429 ( -6.578 2.761 -0.000) 7.134 1.511 ( -3.380 -4.109 0.000) 5.320 1.603 ( -7.387 -8.398 0.000) 11.185 1.685 ( -10.891 3.078 -0.000) 11.317 1.710 ( -7.284 -8.385 0.000) 11.107 1.805 ( -3.628 -1.134 0.000) 3.801 1.868 ( -2.244 3.781 -0.000) 4.397 2.011 ( 2.892 0.299 -0.000) 2.907 2.024 ( 4.705 3.683 -0.000) 5.975 2.148 ( -1.418 0.786 -0.000) 1.621 2.179 ( 2.129 4.132 -0.000) 4.648 2.249 ( 0.972 1.197 -0.000) 1.542 2.328 ( 2.678 2.544 -0.000) 3.694 2.398 ( -1.868 5.182 -0.000) 5.509 2.495 ( 1.431 -3.160 0.000) 3.469 2.558 ( 4.237 -0.058 -0.000) 4.238 2.659 ( -0.669 1.032 -0.000) 1.230 2.824 ( 0.729 0.068 -0.000) 0.732 2.906 ( -0.977 0.156 -0.000) 0.989 3.018 ( -0.671 -5.912 0.000) 5.950 3.046 ( 0.121 -1.301 0.000) 1.306 3.135 ( 2.808 1.838 -0.000) 3.356 3.290 ( 5.702 0.724 -0.000) 5.747 3.329 ( -0.365 2.113 -0.000) 2.144 3.389 ( -3.494 8.954 -0.000) 9.612 3.466 ( -0.982 4.869 -0.000) 4.967 3.519 ( 3.424 3.498 -0.000) 4.894 3.542 ( -3.733 -2.526 0.000) 4.508 3.649 ( 6.419 3.168 -0.000) 7.158 3.771 ( -1.935 1.610 -0.000) 2.518 3.786 ( 0.138 0.069 -0.000) 0.155 3.887 ( 2.037 1.188 -0.000) 2.359 3.945 ( 0.978 -0.194 0.000) 0.997 4.069 ( 3.840 -6.637 0.000) 7.668 4.111 ( 3.747 -2.859 0.000) 4.714 4.185 ( -1.615 2.981 -0.000) 3.391 4.198 ( -0.212 -0.119 0.000) 0.243 4.220 ( 2.437 -3.012 0.000) 3.875 4.282 ( 1.522 0.330 -0.000) 1.557 4.322 ( 0.847 0.186 -0.000) 0.867 4.368 ( 1.358 0.474 -0.000) 1.438 4.408 ( 2.776 4.178 -0.000) 5.016 4.520 ( -3.644 3.111 -0.000) 4.791 4.616 ( -0.252 -1.481 0.000) 1.503 4.657 ( -1.081 -1.576 0.000) 1.911 4.789 ( 0.290 -2.730 0.000) 2.745 4.799 ( -0.977 -2.822 0.000) 2.987 4.880 ( 0.537 -0.721 0.000) 0.899 5.032 ( 0.129 -2.124 0.000) 2.128 5.098 ( 4.018 -0.641 0.000) 4.068 5.254 ( -5.083 2.386 -0.000) 5.615 5.352 ( -3.667 -0.724 0.000) 3.738 6.072 ( -4.866 3.476 -0.000) 5.980 6.223 ( 0.359 -1.802 0.000) 1.837 6.359 ( -0.079 -0.605 0.000) 0.610 6.685 ( 5.613 -0.329 -0.000) 5.623 8.172 ( 0.268 -0.956 0.000) 0.993 8.175 ( 0.211 -0.777 0.000) 0.805 8.402 ( 0.303 -0.531 0.000) 0.611 8.455 ( 0.291 1.385 -0.000) 1.415 9.023 ( -0.304 -1.108 0.000) 1.149 9.068 ( 0.071 0.960 -0.000) 0.963 9.252 ( -0.364 -1.504 0.000) 1.548 9.323 ( -0.015 1.559 -0.000) 1.559 10.198 ( -0.082 -0.053 0.000) 0.097 10.210 ( 0.111 -0.214 0.000) 0.241 10.760 ( -0.159 0.243 -0.000) 0.290 10.773 ( 0.098 0.171 -0.000) 0.197 10.934 ( 0.150 0.018 -0.000) 0.151 10.942 ( 0.242 0.216 -0.000) 0.324 11.326 ( -0.291 -0.301 0.000) 0.418 11.349 ( -0.233 0.314 -0.000) 0.391 11.439 ( 0.073 0.287 -0.000) 0.296 11.479 ( -0.076 -0.107 0.000) 0.131 11.496 ( 0.159 0.136 -0.000) 0.209 11.502 ( -0.169 0.099 -0.000) 0.196 14.553 ( -0.408 0.065 -0.000) 0.413 14.578 ( 0.044 -0.155 0.000) 0.161 14.585 ( 0.208 0.098 -0.000) 0.230 14.601 ( 0.230 -0.266 0.000) 0.352 ======================= Grid point 44 (33/42) ======================= q-point: ( 0.77 -0.43 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -13.274 -0.000 -0.721) 13.294 1.169 ( -4.718 -0.000 2.093) 5.162 1.402 ( -1.710 -0.000 -0.314) 1.739 1.420 ( 0.409 0.000 1.438) 1.495 1.521 ( -3.513 -0.000 -0.818) 3.607 1.540 ( -5.287 -0.000 4.427) 6.896 1.612 ( -4.303 -0.000 1.580) 4.585 1.703 ( -5.162 -0.000 3.689) 6.345 1.779 ( -2.689 -0.000 0.119) 2.692 1.814 ( -1.762 -0.000 -0.739) 1.911 1.973 ( 3.527 0.000 -0.277) 3.538 2.041 ( 1.554 0.000 2.262) 2.744 2.112 ( 3.719 0.000 2.534) 4.500 2.187 ( 6.682 0.000 3.152) 7.389 2.251 ( -1.505 -0.000 4.050) 4.321 2.267 ( -3.040 -0.000 0.023) 3.040 2.457 ( 4.280 0.000 5.644) 7.084 2.508 ( -1.732 -0.000 -0.007) 1.732 2.528 ( 0.976 0.000 1.820) 2.065 2.581 ( 4.259 0.000 1.553) 4.533 2.644 ( -2.436 -0.000 2.402) 3.421 2.848 ( 4.438 0.000 -2.008) 4.871 2.952 ( -2.637 -0.000 -0.952) 2.803 2.971 ( 0.370 0.000 5.190) 5.203 3.050 ( -1.437 -0.000 -2.758) 3.110 3.203 ( 1.431 0.000 -2.088) 2.531 3.244 ( 0.856 0.000 1.596) 1.811 3.352 ( 0.328 0.000 0.497) 0.595 3.354 ( -2.201 -0.000 1.895) 2.905 3.403 ( -3.036 -0.000 1.683) 3.471 3.570 ( -2.160 -0.000 -4.263) 4.779 3.602 ( 3.527 0.000 0.554) 3.570 3.637 ( -2.551 -0.000 5.658) 6.206 3.692 ( -1.823 -0.000 4.272) 4.644 3.794 ( -0.503 -0.000 -1.890) 1.956 3.866 ( 3.819 0.000 -2.126) 4.371 3.963 ( 5.085 0.000 -1.893) 5.426 3.993 ( -1.249 -0.000 0.151) 1.258 4.040 ( -1.108 -0.000 0.761) 1.344 4.130 ( 1.497 0.000 -2.520) 2.931 4.207 ( 2.488 0.000 0.852) 2.630 4.248 ( 2.441 0.000 -1.422) 2.825 4.320 ( -1.732 -0.000 0.203) 1.743 4.334 ( -1.981 -0.000 0.580) 2.064 4.426 ( -2.657 -0.000 1.032) 2.850 4.446 ( 3.956 0.000 3.213) 5.096 4.520 ( -0.887 -0.000 4.261) 4.352 4.547 ( -4.535 -0.000 -2.240) 5.058 4.712 ( 0.834 0.000 0.129) 0.844 4.722 ( 0.211 0.000 -4.462) 4.467 4.846 ( -0.832 -0.000 -3.791) 3.882 4.850 ( 2.584 0.000 -0.171) 2.589 5.010 ( -1.294 -0.000 -2.362) 2.694 5.116 ( 4.518 0.000 1.518) 4.766 5.234 ( -1.022 -0.000 0.284) 1.060 5.313 ( 0.362 0.000 -0.770) 0.850 6.112 ( -2.380 -0.000 3.496) 4.229 6.295 ( -0.227 -0.000 -3.294) 3.301 6.320 ( 0.366 0.000 3.254) 3.275 6.514 ( 1.824 0.000 -6.235) 6.496 8.168 ( 0.219 0.000 -0.707) 0.740 8.174 ( 0.373 0.000 -0.312) 0.486 8.421 ( 0.492 0.000 0.694) 0.851 8.433 ( 0.018 0.000 -0.431) 0.431 9.062 ( -0.558 -0.000 0.125) 0.571 9.074 ( 0.176 0.000 1.112) 1.126 9.285 ( -0.625 -0.000 -0.705) 0.942 9.293 ( 0.379 0.000 0.818) 0.902 10.177 ( -0.057 -0.000 -0.662) 0.664 10.194 ( 0.254 0.000 -0.621) 0.671 10.761 ( -0.028 -0.000 0.098) 0.102 10.769 ( 0.190 0.000 0.041) 0.195 10.930 ( 0.081 0.000 -0.113) 0.139 10.938 ( 0.235 0.000 0.007) 0.235 11.333 ( -0.479 -0.000 -0.484) 0.681 11.339 ( -0.084 -0.000 0.414) 0.422 11.449 ( 0.191 0.000 0.553) 0.585 11.470 ( 0.428 0.000 -0.438) 0.613 11.501 ( -0.819 -0.000 -0.069) 0.822 11.505 ( -0.065 -0.000 0.489) 0.494 14.565 ( -0.479 -0.000 0.489) 0.685 14.581 ( -0.123 -0.000 -0.130) 0.179 14.593 ( 0.237 0.000 0.406) 0.471 14.614 ( 0.385 0.000 0.252) 0.460 ======================= Grid point 46 (34/42) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( -0.000 0.000 -1.456) 1.456 1.164 ( 0.000 -0.000 3.024) 3.024 1.269 ( -0.000 0.000 -14.815) 14.815 1.351 ( -0.000 0.000 -2.669) 2.669 1.426 ( -0.000 0.000 -0.858) 0.858 1.608 ( -0.000 0.000 -7.795) 7.795 1.621 ( 0.000 -0.000 4.949) 4.949 1.722 ( 0.000 -0.000 9.095) 9.095 1.737 ( -0.000 0.000 -2.491) 2.491 1.782 ( 0.000 -0.000 1.227) 1.227 2.023 ( -0.000 0.000 -4.044) 4.044 2.151 ( 0.000 -0.000 3.922) 3.922 2.174 ( -0.000 0.000 -5.085) 5.085 2.190 ( 0.000 -0.000 5.019) 5.019 2.284 ( 0.000 -0.000 0.207) 0.207 2.343 ( 0.000 -0.000 1.689) 1.689 2.464 ( -0.000 0.000 -1.770) 1.770 2.497 ( -0.000 0.000 -12.003) 12.003 2.532 ( -0.000 0.000 -2.241) 2.241 2.609 ( -0.000 0.000 -0.423) 0.423 2.696 ( 0.000 -0.000 2.233) 2.233 2.764 ( -0.000 0.000 -0.899) 0.899 2.959 ( 0.000 -0.000 4.659) 4.659 2.987 ( -0.000 0.000 -0.199) 0.199 3.063 ( 0.000 -0.000 2.872) 2.872 3.234 ( 0.000 -0.000 1.603) 1.603 3.310 ( 0.000 -0.000 3.521) 3.521 3.314 ( -0.000 0.000 -2.736) 2.736 3.364 ( -0.000 0.000 -5.672) 5.672 3.448 ( 0.000 -0.000 5.049) 5.049 3.529 ( 0.000 -0.000 8.054) 8.054 3.676 ( 0.000 -0.000 0.701) 0.701 3.724 ( -0.000 0.000 -2.607) 2.607 3.729 ( 0.000 -0.000 4.268) 4.268 3.731 ( 0.000 -0.000 3.341) 3.341 3.895 ( -0.000 0.000 -0.212) 0.212 3.906 ( -0.000 0.000 -4.007) 4.007 4.020 ( 0.000 -0.000 3.233) 3.233 4.030 ( -0.000 0.000 -0.925) 0.925 4.107 ( -0.000 0.000 -2.376) 2.376 4.255 ( -0.000 0.000 -1.858) 1.858 4.272 ( 0.000 -0.000 0.496) 0.496 4.274 ( 0.000 -0.000 0.168) 0.168 4.335 ( -0.000 0.000 -1.111) 1.111 4.402 ( -0.000 0.000 -1.018) 1.018 4.432 ( 0.000 -0.000 1.427) 1.427 4.551 ( 0.000 -0.000 0.944) 0.944 4.587 ( 0.000 -0.000 3.539) 3.539 4.647 ( -0.000 0.000 -3.052) 3.052 4.738 ( 0.000 -0.000 1.328) 1.328 4.774 ( -0.000 0.000 -2.341) 2.341 4.860 ( -0.000 0.000 -1.582) 1.582 4.927 ( -0.000 0.000 -2.224) 2.224 5.173 ( 0.000 -0.000 1.218) 1.218 5.289 ( 0.000 -0.000 2.821) 2.821 5.340 ( 0.000 -0.000 0.399) 0.399 6.171 ( 0.000 -0.000 4.461) 4.461 6.211 ( -0.000 0.000 -4.431) 4.431 6.388 ( 0.000 -0.000 3.391) 3.391 6.406 ( -0.000 0.000 -5.613) 5.613 8.156 ( -0.000 0.000 -0.622) 0.622 8.170 ( -0.000 0.000 -0.440) 0.440 8.422 ( -0.000 0.000 -0.795) 0.795 8.444 ( 0.000 -0.000 1.076) 1.076 9.049 ( -0.000 0.000 -0.739) 0.739 9.093 ( 0.000 -0.000 0.594) 0.594 9.261 ( -0.000 0.000 -1.037) 1.037 9.316 ( 0.000 -0.000 1.034) 1.034 10.169 ( -0.000 0.000 -0.026) 0.026 10.189 ( -0.000 0.000 -0.172) 0.172 10.763 ( 0.000 -0.000 0.021) 0.021 10.777 ( 0.000 -0.000 0.432) 0.432 10.930 ( -0.000 0.000 -0.017) 0.017 10.943 ( 0.000 -0.000 0.169) 0.169 11.319 ( -0.000 0.000 -0.355) 0.355 11.346 ( 0.000 -0.000 0.395) 0.395 11.465 ( 0.000 -0.000 0.717) 0.717 11.470 ( -0.000 0.000 -0.619) 0.619 11.485 ( -0.000 0.000 -0.017) 0.017 11.510 ( 0.000 -0.000 0.298) 0.298 14.569 ( 0.000 -0.000 0.393) 0.393 14.575 ( -0.000 0.000 -0.336) 0.336 14.599 ( -0.000 0.000 -0.046) 0.046 14.620 ( -0.000 0.000 -0.178) 0.178 ======================= Grid point 48 (35/42) ======================= q-point: (-0.25 0.42 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -0.000 -9.075 -0.176) 9.077 0.980 ( -0.000 -18.158 10.132) 20.793 1.086 ( 0.000 -0.194 0.516) 0.552 1.313 ( -0.000 -4.031 4.638) 6.145 1.421 ( 0.000 2.123 8.334) 8.600 1.464 ( 0.000 1.025 -0.909) 1.370 1.555 ( 0.000 0.627 0.365) 0.726 1.587 ( -0.000 -18.064 8.093) 19.794 1.665 ( 0.000 -1.175 2.742) 2.983 1.771 ( -0.000 -2.778 0.633) 2.850 1.846 ( 0.000 3.206 1.617) 3.591 2.058 ( 0.000 -2.097 3.256) 3.873 2.076 ( 0.000 4.357 0.623) 4.401 2.145 ( 0.000 -0.626 3.748) 3.800 2.211 ( 0.000 6.292 -0.301) 6.300 2.319 ( 0.000 2.599 3.036) 3.997 2.387 ( 0.000 1.187 2.032) 2.353 2.429 ( 0.000 2.166 4.188) 4.715 2.550 ( 0.000 3.212 -0.102) 3.214 2.566 ( -0.000 -3.567 -0.757) 3.646 2.653 ( 0.000 0.429 -0.250) 0.497 2.840 ( -0.000 -2.323 2.825) 3.658 2.948 ( 0.000 0.821 3.307) 3.408 2.978 ( -0.000 0.203 -2.402) 2.410 3.088 ( -0.000 -5.164 2.027) 5.548 3.162 ( 0.000 4.483 1.138) 4.625 3.244 ( 0.000 9.359 -3.766) 10.089 3.329 ( 0.000 2.621 -2.162) 3.398 3.425 ( 0.000 -0.648 3.299) 3.362 3.440 ( 0.000 3.768 -1.648) 4.113 3.543 ( 0.000 -1.467 3.285) 3.598 3.550 ( 0.000 1.071 -1.291) 1.677 3.683 ( 0.000 1.988 -0.923) 2.192 3.707 ( 0.000 3.975 -2.748) 4.832 3.800 ( -0.000 -1.163 -1.775) 2.122 3.924 ( -0.000 -0.919 0.475) 1.034 3.972 ( 0.000 -0.807 2.049) 2.203 4.059 ( -0.000 -2.836 -2.843) 4.016 4.118 ( 0.000 5.192 -5.070) 7.257 4.141 ( -0.000 -4.834 1.139) 4.967 4.232 ( 0.000 0.242 0.141) 0.280 4.257 ( 0.000 -0.781 1.235) 1.461 4.318 ( 0.000 -0.187 0.490) 0.525 4.341 ( -0.000 -1.344 -2.368) 2.723 4.387 ( 0.000 0.359 2.681) 2.705 4.441 ( 0.000 2.563 0.288) 2.579 4.483 ( -0.000 -2.115 -3.919) 4.453 4.548 ( 0.000 6.575 0.803) 6.623 4.660 ( -0.000 -2.711 1.408) 3.054 4.773 ( -0.000 -1.896 -1.624) 2.497 4.854 ( 0.000 -0.871 1.445) 1.687 4.880 ( -0.000 -2.433 -1.018) 2.637 5.012 ( -0.000 -2.463 -1.735) 3.012 5.173 ( 0.000 2.027 -0.363) 2.059 5.186 ( 0.000 0.139 3.321) 3.324 5.307 ( 0.000 1.482 0.560) 1.584 6.027 ( 0.000 0.912 2.413) 2.579 6.255 ( 0.000 -1.600 2.467) 2.940 6.338 ( -0.000 -0.903 -1.938) 2.139 6.678 ( -0.000 -0.470 -7.053) 7.068 8.167 ( -0.000 -1.050 -0.494) 1.161 8.183 ( -0.000 -0.684 0.133) 0.697 8.407 ( -0.000 -0.647 0.096) 0.655 8.457 ( 0.000 1.500 -0.228) 1.517 9.028 ( -0.000 -1.178 0.797) 1.422 9.074 ( 0.000 0.981 0.471) 1.088 9.252 ( -0.000 -1.630 0.440) 1.689 9.320 ( 0.000 1.648 -0.292) 1.674 10.191 ( -0.000 -0.016 -0.621) 0.621 10.206 ( -0.000 -0.253 -0.504) 0.564 10.760 ( 0.000 0.252 0.138) 0.287 10.773 ( 0.000 0.298 -0.036) 0.301 10.934 ( -0.000 0.051 -0.216) 0.222 10.945 ( 0.000 0.263 -0.002) 0.263 11.323 ( -0.000 -0.461 0.039) 0.462 11.345 ( 0.000 0.491 -0.122) 0.507 11.443 ( 0.000 0.276 0.339) 0.437 11.480 ( -0.000 -0.078 0.077) 0.110 11.492 ( -0.000 -0.093 -0.353) 0.365 11.502 ( 0.000 0.354 0.147) 0.383 14.552 ( 0.000 0.132 0.350) 0.375 14.579 ( -0.000 -0.259 0.029) 0.261 14.590 ( 0.000 0.155 0.273) 0.314 14.608 ( 0.000 -0.298 0.419) 0.515 ======================= Grid point 55 (36/42) ======================= q-point: (-0.30 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( -0.662 -0.000 0.000) 0.662 1.249 ( -1.358 -0.000 0.000) 1.358 1.297 ( -4.799 -0.000 0.000) 4.799 1.398 ( -3.364 -0.000 0.000) 3.364 1.452 ( 0.240 0.000 -0.000) 0.240 1.535 ( -1.635 -0.000 0.000) 1.635 1.674 ( 11.335 0.000 -0.000) 11.335 1.775 ( 4.436 0.000 -0.000) 4.436 1.813 ( -8.463 -0.000 0.000) 8.463 1.833 ( 3.175 0.000 -0.000) 3.175 1.913 ( -5.577 -0.000 0.000) 5.577 2.007 ( -7.913 -0.000 0.000) 7.913 2.093 ( -7.074 -0.000 0.000) 7.074 2.164 ( -4.884 -0.000 0.000) 4.884 2.172 ( 0.049 0.000 -0.000) 0.049 2.214 ( 0.487 0.000 -0.000) 0.487 2.306 ( -0.920 -0.000 0.000) 0.920 2.407 ( 8.271 0.000 -0.000) 8.271 2.453 ( -5.169 -0.000 0.000) 5.169 2.506 ( 4.689 0.000 -0.000) 4.689 2.645 ( 0.091 0.000 -0.000) 0.091 2.820 ( 0.841 0.000 -0.000) 0.841 2.885 ( 5.449 0.000 -0.000) 5.449 2.952 ( -0.884 -0.000 0.000) 0.884 3.115 ( 1.946 0.000 -0.000) 1.946 3.177 ( 7.972 0.000 -0.000) 7.972 3.242 ( 0.871 0.000 -0.000) 0.871 3.266 ( 2.539 0.000 -0.000) 2.539 3.330 ( -7.032 -0.000 0.000) 7.032 3.415 ( -5.290 -0.000 0.000) 5.290 3.439 ( -1.567 -0.000 0.000) 1.567 3.527 ( -1.397 -0.000 0.000) 1.397 3.649 ( -5.385 -0.000 0.000) 5.385 3.801 ( 2.268 0.000 -0.000) 2.268 3.825 ( -4.919 -0.000 0.000) 4.919 3.831 ( -0.492 -0.000 0.000) 0.492 3.919 ( 0.651 0.000 -0.000) 0.651 3.973 ( 6.476 0.000 -0.000) 6.476 4.116 ( 3.246 0.000 -0.000) 3.246 4.119 ( 6.999 0.000 -0.000) 6.999 4.214 ( -0.810 -0.000 0.000) 0.810 4.242 ( -3.849 -0.000 0.000) 3.849 4.276 ( 1.494 0.000 -0.000) 1.494 4.309 ( 0.070 0.000 -0.000) 0.070 4.314 ( -0.009 -0.000 0.000) 0.009 4.354 ( -2.310 -0.000 0.000) 2.310 4.612 ( -2.915 -0.000 0.000) 2.915 4.647 ( -0.156 -0.000 0.000) 0.156 4.669 ( -1.205 -0.000 0.000) 1.205 4.820 ( -0.069 -0.000 0.000) 0.069 4.843 ( 3.132 0.000 -0.000) 3.132 4.849 ( 0.016 0.000 -0.000) 0.016 4.956 ( 7.393 0.000 -0.000) 7.393 5.056 ( -0.635 -0.000 0.000) 0.635 5.295 ( -1.955 -0.000 0.000) 1.955 5.444 ( -1.372 -0.000 0.000) 1.372 6.139 ( -4.181 -0.000 0.000) 4.181 6.239 ( -1.030 -0.000 0.000) 1.030 6.358 ( 0.424 0.000 -0.000) 0.424 6.584 ( 3.834 0.000 -0.000) 3.834 8.171 ( 0.677 0.000 -0.000) 0.677 8.173 ( 0.587 0.000 -0.000) 0.587 8.391 ( 0.648 0.000 -0.000) 0.648 8.454 ( -0.877 -0.000 0.000) 0.877 9.033 ( 0.650 0.000 -0.000) 0.650 9.063 ( -0.662 -0.000 0.000) 0.662 9.262 ( 0.873 0.000 -0.000) 0.873 9.319 ( -1.017 -0.000 0.000) 1.017 10.201 ( -0.121 -0.000 0.000) 0.121 10.208 ( 0.242 0.000 -0.000) 0.242 10.763 ( -0.365 -0.000 0.000) 0.365 10.769 ( 0.085 0.000 -0.000) 0.085 10.934 ( 0.246 0.000 -0.000) 0.246 10.934 ( -0.217 -0.000 0.000) 0.217 11.332 ( 0.037 0.000 -0.000) 0.037 11.353 ( -0.275 -0.000 0.000) 0.275 11.436 ( -0.081 -0.000 0.000) 0.081 11.486 ( -0.371 -0.000 0.000) 0.371 11.488 ( 0.318 0.000 -0.000) 0.318 11.504 ( 0.001 0.000 -0.000) 0.001 14.564 ( -0.549 -0.000 0.000) 0.549 14.573 ( 0.233 0.000 -0.000) 0.233 14.582 ( 0.138 0.000 -0.000) 0.138 14.596 ( 0.352 0.000 -0.000) 0.352 ======================= Grid point 59 (37/42) ======================= q-point: (-0.32 0.48 -0.68) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( -10.105 -0.000 -1.302) 10.189 1.149 ( -4.489 -0.000 -0.033) 4.490 1.294 ( -3.123 -0.000 9.851) 10.334 1.351 ( -4.782 -0.000 3.182) 5.744 1.430 ( -0.374 -0.000 4.639) 4.654 1.514 ( -4.191 -0.000 -0.029) 4.191 1.618 ( -9.397 -0.000 3.155) 9.912 1.711 ( -2.353 -0.000 -6.642) 7.047 1.736 ( -6.144 -0.000 3.306) 6.977 1.825 ( -1.260 -0.000 -0.554) 1.376 1.968 ( 2.301 0.000 0.802) 2.437 1.975 ( 2.266 0.000 5.156) 5.631 2.064 ( 5.081 0.000 3.509) 6.175 2.137 ( -0.323 -0.000 0.388) 0.505 2.171 ( -2.187 -0.000 2.452) 3.286 2.265 ( -1.854 -0.000 0.811) 2.023 2.337 ( 3.453 0.000 5.207) 6.248 2.388 ( -3.077 -0.000 6.698) 7.371 2.523 ( -0.401 -0.000 -0.076) 0.409 2.569 ( 5.615 0.000 0.324) 5.624 2.653 ( -1.588 -0.000 -0.670) 1.723 2.856 ( 2.083 0.000 3.781) 4.317 2.903 ( -0.427 -0.000 1.223) 1.295 2.948 ( 2.126 0.000 -4.026) 4.553 3.120 ( -3.073 -0.000 -3.572) 4.712 3.210 ( -2.905 -0.000 1.773) 3.403 3.223 ( 4.529 0.000 -0.267) 4.537 3.265 ( -5.776 -0.000 4.361) 7.238 3.369 ( -1.201 -0.000 -0.483) 1.294 3.451 ( 5.949 0.000 -2.658) 6.515 3.475 ( -0.235 -0.000 6.761) 6.765 3.591 ( 1.292 0.000 0.670) 1.456 3.627 ( 3.330 0.000 2.009) 3.889 3.683 ( -3.710 -0.000 -4.472) 5.811 3.809 ( -0.082 -0.000 0.288) 0.299 3.878 ( 3.604 0.000 0.480) 3.636 3.979 ( 0.360 0.000 2.115) 2.145 4.044 ( 6.266 0.000 -4.966) 7.995 4.076 ( -2.490 -0.000 -4.599) 5.230 4.177 ( 0.632 0.000 -1.695) 1.809 4.203 ( 2.640 0.000 -0.108) 2.643 4.270 ( 4.192 0.000 -1.086) 4.330 4.312 ( -0.158 -0.000 0.706) 0.724 4.313 ( -1.268 -0.000 1.105) 1.682 4.378 ( 4.087 0.000 3.362) 5.292 4.389 ( -0.861 -0.000 3.749) 3.847 4.469 ( -4.969 -0.000 -0.630) 5.009 4.599 ( -3.856 -0.000 -2.826) 4.781 4.693 ( 0.563 0.000 1.401) 1.510 4.796 ( 0.635 0.000 -2.644) 2.719 4.846 ( 1.221 0.000 0.835) 1.479 4.892 ( 0.028 0.000 -0.487) 0.487 5.042 ( 0.225 0.000 -0.828) 0.858 5.099 ( 4.870 0.000 0.243) 4.876 5.227 ( -3.390 -0.000 0.373) 3.410 5.341 ( -3.727 -0.000 -1.860) 4.165 6.059 ( -3.493 -0.000 1.759) 3.911 6.264 ( 0.630 0.000 2.155) 2.245 6.346 ( 0.092 0.000 -1.826) 1.828 6.631 ( 3.837 0.000 -5.040) 6.334 8.180 ( 0.348 0.000 -0.249) 0.428 8.180 ( 0.418 0.000 -0.415) 0.589 8.410 ( 0.567 0.000 0.407) 0.698 8.439 ( -0.158 -0.000 -0.244) 0.291 9.052 ( 0.246 0.000 0.912) 0.945 9.055 ( -0.499 -0.000 0.404) 0.642 9.280 ( 0.368 0.000 0.447) 0.579 9.295 ( -0.705 -0.000 -0.357) 0.790 10.191 ( -0.058 -0.000 -0.649) 0.651 10.206 ( 0.186 0.000 -0.555) 0.585 10.758 ( -0.159 -0.000 0.132) 0.206 10.770 ( 0.088 0.000 -0.103) 0.136 10.932 ( 0.093 0.000 -0.115) 0.148 10.939 ( 0.228 0.000 -0.050) 0.233 11.332 ( -0.150 -0.000 0.260) 0.300 11.342 ( -0.399 -0.000 -0.350) 0.531 11.440 ( 0.074 0.000 0.337) 0.345 11.477 ( 0.129 0.000 -0.308) 0.334 11.497 ( 0.137 0.000 0.297) 0.327 11.501 ( -0.529 -0.000 0.005) 0.529 14.556 ( -0.467 -0.000 0.346) 0.581 14.583 ( -0.005 -0.000 -0.070) 0.070 14.584 ( 0.250 0.000 0.428) 0.496 14.608 ( 0.316 0.000 0.365) 0.483 ======================= Grid point 63 (38/42) ======================= q-point: (-0.33 0.33 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( -0.000 -19.276 0.000) 19.276 0.899 ( -0.000 -16.050 0.000) 16.050 1.091 ( -0.000 -1.056 0.000) 1.056 1.257 ( -0.000 -1.110 0.000) 1.110 1.321 ( -0.000 -6.279 0.000) 6.279 1.467 ( 0.000 2.857 -0.000) 2.857 1.490 ( -0.000 -20.585 0.000) 20.585 1.586 ( 0.000 0.608 -0.000) 0.608 1.610 ( 0.000 0.716 -0.000) 0.716 1.764 ( -0.000 -3.758 0.000) 3.758 1.834 ( 0.000 4.904 -0.000) 4.904 2.027 ( -0.000 -2.053 0.000) 2.053 2.071 ( 0.000 4.541 -0.000) 4.541 2.112 ( 0.000 0.813 -0.000) 0.813 2.211 ( 0.000 6.653 -0.000) 6.653 2.283 ( 0.000 3.025 -0.000) 3.025 2.345 ( 0.000 0.553 -0.000) 0.553 2.401 ( 0.000 6.986 -0.000) 6.986 2.541 ( 0.000 2.690 -0.000) 2.690 2.574 ( -0.000 -3.781 0.000) 3.781 2.655 ( 0.000 0.189 -0.000) 0.189 2.828 ( -0.000 -0.233 0.000) 0.233 2.906 ( 0.000 0.033 -0.000) 0.033 2.994 ( -0.000 -3.521 0.000) 3.521 3.064 ( -0.000 -6.446 0.000) 6.446 3.183 ( 0.000 6.412 -0.000) 6.412 3.278 ( 0.000 12.033 -0.000) 12.033 3.336 ( 0.000 2.680 -0.000) 2.680 3.364 ( 0.000 4.299 -0.000) 4.299 3.471 ( 0.000 1.561 -0.000) 1.561 3.510 ( -0.000 -4.105 0.000) 4.105 3.550 ( 0.000 1.233 -0.000) 1.233 3.715 ( 0.000 0.425 -0.000) 0.425 3.745 ( 0.000 3.497 -0.000) 3.497 3.809 ( -0.000 -0.526 0.000) 0.526 3.927 ( -0.000 -0.316 0.000) 0.316 3.945 ( 0.000 0.064 -0.000) 0.064 4.090 ( -0.000 -4.885 0.000) 4.885 4.131 ( -0.000 -3.386 0.000) 3.386 4.190 ( 0.000 5.683 -0.000) 5.683 4.228 ( -0.000 -2.417 0.000) 2.417 4.232 ( -0.000 -0.638 0.000) 0.638 4.320 ( 0.000 1.130 -0.000) 1.130 4.349 ( 0.000 0.680 -0.000) 0.680 4.357 ( -0.000 -0.501 0.000) 0.501 4.432 ( 0.000 2.821 -0.000) 2.821 4.540 ( 0.000 7.977 -0.000) 7.977 4.570 ( -0.000 -3.378 0.000) 3.378 4.646 ( -0.000 -3.677 0.000) 3.677 4.788 ( -0.000 -2.387 0.000) 2.387 4.800 ( -0.000 -1.759 0.000) 1.759 4.887 ( -0.000 -1.172 0.000) 1.172 5.030 ( -0.000 -2.847 0.000) 2.847 5.153 ( -0.000 -2.493 0.000) 2.493 5.177 ( 0.000 2.348 -0.000) 2.348 5.302 ( 0.000 1.566 -0.000) 1.566 6.003 ( 0.000 0.918 -0.000) 0.918 6.228 ( -0.000 -2.151 0.000) 2.151 6.358 ( -0.000 -0.924 0.000) 0.924 6.760 ( 0.000 1.209 -0.000) 1.209 8.175 ( -0.000 -0.938 0.000) 0.938 8.178 ( -0.000 -1.093 0.000) 1.093 8.406 ( -0.000 -0.563 0.000) 0.563 8.460 ( 0.000 1.751 -0.000) 1.751 9.019 ( -0.000 -1.280 0.000) 1.280 9.069 ( 0.000 1.072 -0.000) 1.072 9.247 ( -0.000 -1.784 0.000) 1.784 9.323 ( 0.000 1.807 -0.000) 1.807 10.197 ( -0.000 -0.042 0.000) 0.042 10.211 ( -0.000 -0.260 0.000) 0.260 10.758 ( 0.000 0.323 -0.000) 0.323 10.774 ( 0.000 0.218 -0.000) 0.218 10.937 ( 0.000 0.125 -0.000) 0.125 10.945 ( 0.000 0.239 -0.000) 0.239 11.322 ( -0.000 -0.382 0.000) 0.382 11.346 ( 0.000 0.403 -0.000) 0.403 11.440 ( 0.000 0.321 -0.000) 0.321 11.480 ( -0.000 -0.073 0.000) 0.073 11.495 ( -0.000 -0.098 0.000) 0.098 11.500 ( 0.000 0.377 -0.000) 0.377 14.548 ( 0.000 0.106 -0.000) 0.106 14.578 ( -0.000 -0.268 0.000) 0.268 14.588 ( 0.000 0.155 -0.000) 0.155 14.603 ( -0.000 -0.300 0.000) 0.300 ======================= Grid point 64 (39/42) ======================= q-point: ( 0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -0.000 0.000 -2.942) 2.942 1.105 ( 0.000 -0.000 2.131) 2.131 1.406 ( -0.000 0.000 -2.616) 2.616 1.444 ( -0.000 0.000 -0.183) 0.183 1.457 ( 0.000 -0.000 9.410) 9.410 1.468 ( 0.000 -0.000 2.395) 2.395 1.559 ( -0.000 0.000 -0.545) 0.545 1.630 ( 0.000 -0.000 4.864) 4.864 1.760 ( 0.000 -0.000 2.198) 2.198 1.778 ( -0.000 0.000 -1.552) 1.552 2.027 ( 0.000 -0.000 1.994) 1.994 2.078 ( 0.000 -0.000 3.026) 3.026 2.132 ( 0.000 -0.000 0.451) 0.451 2.226 ( 0.000 -0.000 0.860) 0.860 2.251 ( 0.000 -0.000 3.757) 3.757 2.282 ( 0.000 -0.000 4.417) 4.417 2.488 ( -0.000 0.000 -0.177) 0.177 2.513 ( 0.000 -0.000 7.025) 7.025 2.565 ( 0.000 -0.000 8.768) 8.768 2.578 ( -0.000 0.000 -2.288) 2.288 2.623 ( -0.000 0.000 -0.835) 0.835 2.900 ( 0.000 -0.000 0.139) 0.139 2.905 ( -0.000 0.000 -7.622) 7.622 2.980 ( 0.000 -0.000 4.377) 4.377 3.031 ( -0.000 0.000 -1.787) 1.787 3.223 ( 0.000 -0.000 5.148) 5.148 3.241 ( -0.000 0.000 -3.393) 3.393 3.318 ( 0.000 -0.000 4.887) 4.887 3.370 ( 0.000 -0.000 6.002) 6.002 3.420 ( -0.000 0.000 -5.017) 5.017 3.475 ( -0.000 0.000 -4.076) 4.076 3.630 ( 0.000 -0.000 3.033) 3.033 3.636 ( 0.000 -0.000 4.215) 4.215 3.682 ( 0.000 -0.000 0.728) 0.728 3.785 ( -0.000 0.000 -2.925) 2.925 3.923 ( -0.000 0.000 -1.236) 1.236 3.986 ( -0.000 0.000 -0.552) 0.552 3.999 ( -0.000 0.000 -4.815) 4.815 4.027 ( 0.000 -0.000 1.381) 1.381 4.158 ( -0.000 0.000 -2.696) 2.696 4.246 ( 0.000 -0.000 1.716) 1.716 4.278 ( -0.000 0.000 -0.557) 0.557 4.291 ( -0.000 0.000 -2.000) 2.000 4.389 ( -0.000 0.000 -3.979) 3.979 4.392 ( 0.000 -0.000 2.433) 2.433 4.404 ( 0.000 -0.000 0.897) 0.897 4.509 ( 0.000 -0.000 4.537) 4.537 4.515 ( 0.000 -0.000 2.491) 2.491 4.712 ( 0.000 -0.000 1.232) 1.232 4.727 ( -0.000 0.000 -4.516) 4.516 4.838 ( -0.000 0.000 -3.957) 3.957 4.889 ( -0.000 0.000 -0.783) 0.783 4.981 ( -0.000 0.000 -3.075) 3.075 5.156 ( 0.000 -0.000 0.542) 0.542 5.230 ( 0.000 -0.000 2.987) 2.987 5.322 ( 0.000 -0.000 1.440) 1.440 6.084 ( 0.000 -0.000 4.082) 4.082 6.292 ( -0.000 0.000 -3.583) 3.583 6.324 ( 0.000 -0.000 3.010) 3.010 6.537 ( -0.000 0.000 -7.385) 7.385 8.171 ( -0.000 0.000 -0.817) 0.817 8.178 ( -0.000 0.000 -0.329) 0.329 8.427 ( 0.000 -0.000 0.665) 0.665 8.434 ( -0.000 0.000 -0.361) 0.361 9.055 ( 0.000 -0.000 0.069) 0.069 9.075 ( 0.000 -0.000 1.082) 1.082 9.278 ( -0.000 0.000 -0.662) 0.662 9.297 ( 0.000 -0.000 0.839) 0.839 10.177 ( -0.000 0.000 -0.670) 0.670 10.197 ( -0.000 0.000 -0.585) 0.585 10.761 ( 0.000 -0.000 0.165) 0.165 10.771 ( 0.000 -0.000 0.132) 0.132 10.931 ( -0.000 0.000 -0.132) 0.132 10.941 ( 0.000 -0.000 0.015) 0.015 11.328 ( -0.000 0.000 -0.516) 0.516 11.338 ( 0.000 -0.000 0.446) 0.446 11.451 ( 0.000 -0.000 0.644) 0.644 11.483 ( -0.000 0.000 -0.592) 0.592 11.483 ( 0.000 -0.000 0.133) 0.133 11.504 ( 0.000 -0.000 0.336) 0.336 14.559 ( 0.000 -0.000 0.496) 0.496 14.580 ( -0.000 0.000 -0.194) 0.194 14.596 ( 0.000 -0.000 0.386) 0.386 14.619 ( 0.000 -0.000 0.284) 0.284 ======================= Grid point 75 (40/42) ======================= q-point: (-0.40 0.40 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -8.172 -0.000 0.000) 8.172 1.159 ( -4.766 -0.000 0.000) 4.766 1.163 ( -3.890 -0.000 0.000) 3.890 1.319 ( -6.343 -0.000 0.000) 6.343 1.377 ( 1.847 0.000 -0.000) 1.847 1.509 ( -5.407 -0.000 0.000) 5.407 1.595 ( -9.078 -0.000 0.000) 9.078 1.694 ( -8.289 -0.000 0.000) 8.289 1.807 ( -2.042 -0.000 0.000) 2.042 1.852 ( -2.584 -0.000 0.000) 2.584 1.872 ( 0.641 0.000 -0.000) 0.641 1.964 ( 3.109 0.000 -0.000) 3.109 2.006 ( 3.001 0.000 -0.000) 3.001 2.141 ( 0.835 0.000 -0.000) 0.835 2.154 ( -1.829 -0.000 0.000) 1.829 2.252 ( -1.857 -0.000 0.000) 1.857 2.282 ( 3.019 0.000 -0.000) 3.019 2.318 ( -5.593 -0.000 0.000) 5.593 2.524 ( -0.777 -0.000 0.000) 0.777 2.565 ( 5.655 0.000 -0.000) 5.655 2.654 ( -0.124 -0.000 0.000) 0.124 2.800 ( 0.435 0.000 -0.000) 0.435 2.901 ( -1.088 -0.000 0.000) 1.088 3.021 ( 4.019 0.000 -0.000) 4.019 3.167 ( -5.096 -0.000 0.000) 5.096 3.185 ( -5.969 -0.000 0.000) 5.969 3.223 ( -4.395 -0.000 0.000) 4.395 3.240 ( 6.577 0.000 -0.000) 6.577 3.303 ( 1.247 0.000 -0.000) 1.247 3.435 ( -0.205 -0.000 0.000) 0.205 3.476 ( 5.804 0.000 -0.000) 5.804 3.580 ( -1.693 -0.000 0.000) 1.693 3.612 ( 9.304 0.000 -0.000) 9.304 3.736 ( -3.092 -0.000 0.000) 3.092 3.804 ( -0.251 -0.000 0.000) 0.251 3.871 ( 4.159 0.000 -0.000) 4.159 3.946 ( 0.746 0.000 -0.000) 0.746 4.101 ( 4.644 0.000 -0.000) 4.644 4.145 ( -2.694 -0.000 0.000) 2.694 4.192 ( -0.356 -0.000 0.000) 0.356 4.206 ( 2.248 0.000 -0.000) 2.248 4.292 ( 3.167 0.000 -0.000) 3.167 4.300 ( -0.887 -0.000 0.000) 0.887 4.301 ( 1.567 0.000 -0.000) 1.567 4.330 ( 1.404 0.000 -0.000) 1.404 4.333 ( 4.248 0.000 -0.000) 4.248 4.493 ( -6.033 -0.000 0.000) 6.033 4.636 ( -1.915 -0.000 0.000) 1.915 4.674 ( 1.246 0.000 -0.000) 1.246 4.823 ( 0.079 0.000 -0.000) 0.079 4.831 ( -0.938 -0.000 0.000) 0.938 4.883 ( 0.664 0.000 -0.000) 0.664 5.050 ( 0.416 0.000 -0.000) 0.416 5.099 ( 5.030 0.000 -0.000) 5.030 5.223 ( -4.160 -0.000 0.000) 4.160 5.364 ( -5.330 -0.000 0.000) 5.330 6.042 ( -4.048 -0.000 0.000) 4.048 6.242 ( 0.636 0.000 -0.000) 0.636 6.365 ( 0.206 0.000 -0.000) 0.206 6.686 ( 4.909 0.000 -0.000) 4.909 8.182 ( 0.312 0.000 -0.000) 0.312 8.184 ( 0.508 0.000 -0.000) 0.508 8.406 ( 0.607 0.000 -0.000) 0.607 8.442 ( -0.250 -0.000 0.000) 0.250 9.043 ( 0.284 0.000 -0.000) 0.284 9.051 ( -0.481 -0.000 0.000) 0.481 9.276 ( 0.365 0.000 -0.000) 0.365 9.299 ( -0.744 -0.000 0.000) 0.744 10.198 ( -0.068 -0.000 0.000) 0.068 10.212 ( 0.149 0.000 -0.000) 0.149 10.757 ( -0.225 -0.000 0.000) 0.225 10.771 ( 0.058 0.000 -0.000) 0.058 10.933 ( 0.092 0.000 -0.000) 0.092 10.940 ( 0.226 0.000 -0.000) 0.226 11.329 ( -0.184 -0.000 0.000) 0.184 11.346 ( -0.358 -0.000 0.000) 0.358 11.436 ( 0.035 0.000 -0.000) 0.035 11.481 ( -0.080 -0.000 0.000) 0.080 11.494 ( 0.213 0.000 -0.000) 0.213 11.501 ( -0.288 -0.000 0.000) 0.288 14.552 ( -0.444 -0.000 0.000) 0.444 14.579 ( 0.241 0.000 -0.000) 0.241 14.584 ( 0.061 0.000 -0.000) 0.061 14.603 ( 0.271 0.000 -0.000) 0.271 ======================= Grid point 80 (41/42) ======================= q-point: ( 0.58 -0.42 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -0.000 0.000 -4.177) 4.177 1.091 ( -0.000 0.000 -0.520) 0.520 1.252 ( 0.000 -0.000 12.104) 12.104 1.301 ( 0.000 -0.000 5.734) 5.734 1.423 ( 0.000 -0.000 1.976) 1.976 1.433 ( 0.000 -0.000 1.491) 1.491 1.517 ( 0.000 -0.000 3.434) 3.434 1.683 ( 0.000 -0.000 4.441) 4.441 1.693 ( -0.000 0.000 -7.111) 7.111 1.796 ( -0.000 0.000 -0.391) 0.391 1.986 ( 0.000 -0.000 1.407) 1.407 2.041 ( 0.000 -0.000 0.829) 0.829 2.080 ( 0.000 -0.000 10.119) 10.119 2.136 ( -0.000 0.000 -0.028) 0.028 2.136 ( 0.000 -0.000 6.754) 6.754 2.242 ( 0.000 -0.000 0.967) 0.967 2.377 ( 0.000 -0.000 5.691) 5.691 2.381 ( 0.000 -0.000 5.951) 5.951 2.525 ( -0.000 0.000 -0.192) 0.192 2.619 ( -0.000 0.000 -1.696) 1.696 2.629 ( 0.000 -0.000 0.257) 0.257 2.885 ( 0.000 -0.000 5.357) 5.357 2.919 ( 0.000 -0.000 1.329) 1.329 2.973 ( -0.000 0.000 -6.813) 6.813 3.072 ( -0.000 0.000 -1.257) 1.257 3.121 ( 0.000 -0.000 4.535) 4.535 3.231 ( 0.000 -0.000 3.490) 3.490 3.304 ( -0.000 0.000 -1.328) 1.328 3.381 ( -0.000 0.000 -5.527) 5.527 3.429 ( 0.000 -0.000 7.156) 7.156 3.506 ( -0.000 0.000 -2.469) 2.469 3.580 ( 0.000 -0.000 1.789) 1.789 3.649 ( -0.000 0.000 -3.917) 3.917 3.697 ( -0.000 0.000 -1.818) 1.818 3.818 ( -0.000 0.000 -0.492) 0.492 3.938 ( -0.000 0.000 -0.453) 0.453 3.980 ( 0.000 -0.000 2.860) 2.860 4.047 ( -0.000 0.000 -4.682) 4.682 4.082 ( -0.000 0.000 -3.241) 3.241 4.211 ( -0.000 0.000 -2.668) 2.668 4.218 ( 0.000 -0.000 0.924) 0.924 4.269 ( 0.000 -0.000 1.049) 1.049 4.345 ( 0.000 -0.000 2.092) 2.092 4.349 ( -0.000 0.000 -3.035) 3.035 4.368 ( 0.000 -0.000 2.477) 2.477 4.417 ( 0.000 -0.000 3.922) 3.922 4.465 ( 0.000 -0.000 2.216) 2.216 4.503 ( -0.000 0.000 -7.093) 7.093 4.692 ( 0.000 -0.000 0.729) 0.729 4.795 ( -0.000 0.000 -2.130) 2.130 4.869 ( 0.000 -0.000 2.848) 2.848 4.903 ( -0.000 0.000 -1.353) 1.353 5.036 ( -0.000 0.000 -2.193) 2.193 5.150 ( 0.000 -0.000 0.099) 0.099 5.183 ( 0.000 -0.000 1.439) 1.439 5.294 ( 0.000 -0.000 0.938) 0.938 6.018 ( 0.000 -0.000 2.423) 2.423 6.273 ( 0.000 -0.000 2.059) 2.059 6.347 ( -0.000 0.000 -1.961) 1.961 6.679 ( -0.000 0.000 -6.217) 6.217 8.183 ( -0.000 0.000 -0.214) 0.214 8.185 ( -0.000 0.000 -0.510) 0.510 8.417 ( 0.000 -0.000 0.365) 0.365 8.439 ( -0.000 0.000 -0.170) 0.170 9.050 ( 0.000 -0.000 0.381) 0.381 9.055 ( 0.000 -0.000 0.873) 0.873 9.284 ( 0.000 -0.000 0.468) 0.468 9.287 ( -0.000 0.000 -0.316) 0.316 10.191 ( -0.000 0.000 -0.644) 0.644 10.208 ( -0.000 0.000 -0.516) 0.516 10.757 ( 0.000 -0.000 0.203) 0.203 10.771 ( -0.000 0.000 -0.061) 0.061 10.934 ( -0.000 0.000 -0.126) 0.126 10.942 ( -0.000 0.000 -0.049) 0.049 11.330 ( 0.000 -0.000 0.295) 0.295 11.337 ( -0.000 0.000 -0.386) 0.386 11.441 ( 0.000 -0.000 0.383) 0.383 11.481 ( 0.000 -0.000 0.040) 0.040 11.492 ( -0.000 0.000 -0.357) 0.357 11.498 ( 0.000 -0.000 0.207) 0.207 14.551 ( 0.000 -0.000 0.329) 0.329 14.583 ( -0.000 0.000 -0.130) 0.130 14.587 ( 0.000 -0.000 0.430) 0.430 14.611 ( 0.000 -0.000 0.401) 0.401 ======================= Grid point 97 (42/42) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 0.000 0.000 0.000) 0.000 1.103 ( 0.000 0.000 -0.000) 0.000 1.108 ( -0.000 0.000 -0.000) 0.000 1.243 ( -0.000 0.000 -0.000) 0.000 1.381 ( -0.000 0.000 -0.000) 0.000 1.396 ( -0.000 0.000 -0.000) 0.000 1.512 ( 0.000 0.000 -0.000) 0.000 1.628 ( 0.000 0.000 -0.000) 0.000 1.789 ( -0.000 0.000 -0.000) 0.000 1.799 ( -0.000 0.000 -0.000) 0.000 1.949 ( 0.000 0.000 -0.000) 0.000 1.980 ( -0.000 0.000 -0.000) 0.000 2.035 ( -0.000 0.000 -0.000) 0.000 2.050 ( 0.000 0.000 -0.000) 0.000 2.133 ( 0.000 0.000 -0.000) 0.000 2.231 ( 0.000 0.000 -0.000) 0.000 2.315 ( 0.000 0.000 -0.000) 0.000 2.320 ( -0.000 0.000 -0.000) 0.000 2.521 ( 0.000 0.000 -0.000) 0.000 2.624 ( 0.000 0.000 -0.000) 0.000 2.638 ( -0.000 0.000 -0.000) 0.000 2.822 ( -0.000 0.000 -0.000) 0.000 2.915 ( -0.000 0.000 -0.000) 0.000 3.071 ( 0.000 0.000 0.000) 0.000 3.077 ( -0.000 0.000 -0.000) 0.000 3.080 ( 0.000 0.000 0.000) 0.000 3.193 ( -0.000 0.000 -0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 3.325 ( 0.000 0.000 -0.000) 0.000 3.443 ( -0.000 0.000 -0.000) 0.000 3.523 ( 0.000 0.000 -0.000) 0.000 3.562 ( 0.000 0.000 0.000) 0.000 3.698 ( 0.000 0.000 0.000) 0.000 3.723 ( 0.000 0.000 -0.000) 0.000 3.819 ( -0.000 0.000 -0.000) 0.000 3.943 ( -0.000 0.000 -0.000) 0.000 3.944 ( 0.000 0.000 0.000) 0.000 4.110 ( -0.000 0.000 -0.000) 0.000 4.116 ( -0.000 0.000 -0.000) 0.000 4.210 ( -0.000 0.000 -0.000) 0.000 4.248 ( 0.000 0.000 0.000) 0.000 4.256 ( -0.000 0.000 -0.000) 0.000 4.321 ( 0.000 0.000 -0.000) 0.000 4.332 ( 0.000 0.000 0.000) 0.000 4.341 ( 0.000 0.000 -0.000) 0.000 4.417 ( -0.000 0.000 -0.000) 0.000 4.441 ( 0.000 0.000 0.000) 0.000 4.599 ( 0.000 0.000 -0.000) 0.000 4.684 ( -0.000 0.000 -0.000) 0.000 4.816 ( -0.000 0.000 -0.000) 0.000 4.823 ( 0.000 0.000 0.000) 0.000 4.895 ( -0.000 0.000 -0.000) 0.000 5.059 ( 0.000 0.000 -0.000) 0.000 5.150 ( 0.000 0.000 0.000) 0.000 5.171 ( -0.000 0.000 -0.000) 0.000 5.288 ( -0.000 0.000 -0.000) 0.000 5.994 ( 0.000 0.000 0.000) 0.000 6.251 ( -0.000 0.000 -0.000) 0.000 6.367 ( 0.000 0.000 0.000) 0.000 6.747 ( 0.000 0.000 -0.000) 0.000 8.186 ( -0.000 0.000 -0.000) 0.000 8.190 ( 0.000 0.000 -0.000) 0.000 8.413 ( 0.000 0.000 0.000) 0.000 8.440 ( 0.000 0.000 0.000) 0.000 9.045 ( -0.000 0.000 -0.000) 0.000 9.045 ( 0.000 0.000 -0.000) 0.000 9.279 ( 0.000 0.000 0.000) 0.000 9.290 ( 0.000 0.000 0.000) 0.000 10.198 ( -0.000 0.000 -0.000) 0.000 10.214 ( 0.000 0.000 -0.000) 0.000 10.754 ( 0.000 0.000 0.000) 0.000 10.772 ( 0.000 0.000 0.000) 0.000 10.935 ( 0.000 0.000 0.000) 0.000 10.942 ( 0.000 0.000 0.000) 0.000 11.327 ( 0.000 0.000 0.000) 0.000 11.341 ( 0.000 0.000 0.000) 0.000 11.437 ( 0.000 0.000 -0.000) 0.000 11.481 ( 0.000 0.000 0.000) 0.000 11.496 ( 0.000 0.000 -0.000) 0.000 11.496 ( 0.000 0.000 0.000) 0.000 14.547 ( 0.000 0.000 0.000) 0.000 14.582 ( 0.000 0.000 0.000) 0.000 14.585 ( 0.000 0.000 0.000) 0.000 14.606 ( 0.000 0.000 0.000) 0.000 =================== 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 3/15120 10.0 85.202 98.159 83.119 -0.000 -0.000 0.000 3/15120 20.0 14.461 12.412 12.752 -0.000 -0.000 0.000 3/15120 30.0 6.135 4.883 5.095 -0.000 -0.000 0.000 3/15120 40.0 3.593 2.783 2.919 -0.000 -0.000 0.000 3/15120 50.0 2.484 1.899 2.002 -0.000 -0.000 0.000 3/15120 60.0 1.890 1.435 1.519 -0.000 -0.000 0.000 3/15120 70.0 1.527 1.154 1.227 -0.000 -0.000 0.000 3/15120 80.0 1.284 0.967 1.031 -0.000 -0.000 0.000 3/15120 90.0 1.109 0.834 0.892 -0.000 -0.000 0.000 3/15120 100.0 0.978 0.734 0.787 -0.000 -0.000 0.000 3/15120 110.0 0.875 0.656 0.705 -0.000 -0.000 0.000 3/15120 120.0 0.792 0.593 0.639 -0.000 -0.000 0.000 3/15120 130.0 0.724 0.542 0.584 -0.000 -0.000 0.000 3/15120 140.0 0.667 0.499 0.539 -0.000 -0.000 0.000 3/15120 150.0 0.619 0.463 0.500 -0.000 -0.000 0.000 3/15120 160.0 0.577 0.432 0.467 -0.000 -0.000 0.000 3/15120 170.0 0.541 0.404 0.438 -0.000 -0.000 0.000 3/15120 180.0 0.509 0.380 0.412 -0.000 -0.000 0.000 3/15120 190.0 0.481 0.359 0.389 -0.000 -0.000 0.000 3/15120 200.0 0.456 0.340 0.369 -0.000 -0.000 0.000 3/15120 210.0 0.433 0.323 0.351 -0.000 -0.000 0.000 3/15120 220.0 0.412 0.308 0.334 -0.000 -0.000 0.000 3/15120 230.0 0.394 0.294 0.319 -0.000 -0.000 0.000 3/15120 240.0 0.377 0.281 0.305 -0.000 -0.000 0.000 3/15120 250.0 0.361 0.270 0.293 -0.000 -0.000 0.000 3/15120 260.0 0.347 0.259 0.281 -0.000 -0.000 0.000 3/15120 270.0 0.334 0.249 0.271 -0.000 -0.000 0.000 3/15120 280.0 0.321 0.240 0.261 -0.000 -0.000 0.000 3/15120 290.0 0.310 0.232 0.252 -0.000 -0.000 0.000 3/15120 300.0 0.300 0.224 0.243 -0.000 -0.000 0.000 3/15120 310.0 0.290 0.216 0.235 -0.000 -0.000 0.000 3/15120 320.0 0.280 0.209 0.228 -0.000 -0.000 0.000 3/15120 330.0 0.272 0.203 0.221 -0.000 -0.000 0.000 3/15120 340.0 0.264 0.197 0.214 -0.000 -0.000 0.000 3/15120 350.0 0.256 0.191 0.208 -0.000 -0.000 0.000 3/15120 360.0 0.249 0.186 0.202 -0.000 -0.000 0.000 3/15120 370.0 0.242 0.181 0.196 -0.000 -0.000 0.000 3/15120 380.0 0.236 0.176 0.191 -0.000 -0.000 0.000 3/15120 390.0 0.229 0.171 0.186 -0.000 -0.000 0.000 3/15120 400.0 0.224 0.167 0.182 -0.000 -0.000 0.000 3/15120 410.0 0.218 0.163 0.177 -0.000 -0.000 0.000 3/15120 420.0 0.213 0.159 0.173 -0.000 -0.000 0.000 3/15120 430.0 0.208 0.155 0.169 -0.000 -0.000 0.000 3/15120 440.0 0.203 0.152 0.165 -0.000 -0.000 0.000 3/15120 450.0 0.198 0.148 0.161 -0.000 -0.000 0.000 3/15120 460.0 0.194 0.145 0.158 -0.000 -0.000 0.000 3/15120 470.0 0.190 0.142 0.154 -0.000 -0.000 0.000 3/15120 480.0 0.186 0.139 0.151 -0.000 -0.000 0.000 3/15120 490.0 0.182 0.136 0.148 -0.000 -0.000 0.000 3/15120 500.0 0.178 0.133 0.145 -0.000 -0.000 0.000 3/15120 510.0 0.175 0.131 0.142 -0.000 -0.000 0.000 3/15120 520.0 0.172 0.128 0.139 -0.000 -0.000 0.000 3/15120 530.0 0.168 0.126 0.137 -0.000 -0.000 0.000 3/15120 540.0 0.165 0.123 0.134 -0.000 -0.000 0.000 3/15120 550.0 0.162 0.121 0.132 -0.000 -0.000 0.000 3/15120 560.0 0.159 0.119 0.129 -0.000 -0.000 0.000 3/15120 570.0 0.156 0.117 0.127 -0.000 -0.000 0.000 3/15120 580.0 0.154 0.115 0.125 -0.000 -0.000 0.000 3/15120 590.0 0.151 0.113 0.123 -0.000 -0.000 0.000 3/15120 600.0 0.149 0.111 0.121 -0.000 -0.000 0.000 3/15120 610.0 0.146 0.109 0.119 -0.000 -0.000 0.000 3/15120 620.0 0.144 0.107 0.117 -0.000 -0.000 0.000 3/15120 630.0 0.141 0.106 0.115 -0.000 -0.000 0.000 3/15120 640.0 0.139 0.104 0.113 -0.000 -0.000 0.000 3/15120 650.0 0.137 0.102 0.111 -0.000 -0.000 0.000 3/15120 660.0 0.135 0.101 0.110 -0.000 -0.000 0.000 3/15120 670.0 0.133 0.099 0.108 -0.000 -0.000 0.000 3/15120 680.0 0.131 0.098 0.106 -0.000 -0.000 0.000 3/15120 690.0 0.129 0.096 0.105 -0.000 -0.000 0.000 3/15120 700.0 0.127 0.095 0.103 -0.000 -0.000 0.000 3/15120 710.0 0.125 0.094 0.102 -0.000 -0.000 0.000 3/15120 720.0 0.124 0.092 0.101 -0.000 -0.000 0.000 3/15120 730.0 0.122 0.091 0.099 -0.000 -0.000 0.000 3/15120 740.0 0.120 0.090 0.098 -0.000 -0.000 0.000 3/15120 750.0 0.119 0.089 0.097 -0.000 -0.000 0.000 3/15120 760.0 0.117 0.087 0.095 -0.000 -0.000 0.000 3/15120 770.0 0.116 0.086 0.094 -0.000 -0.000 0.000 3/15120 780.0 0.114 0.085 0.093 -0.000 -0.000 0.000 3/15120 790.0 0.113 0.084 0.092 -0.000 -0.000 0.000 3/15120 800.0 0.111 0.083 0.090 -0.000 -0.000 0.000 3/15120 810.0 0.110 0.082 0.089 -0.000 -0.000 0.000 3/15120 820.0 0.109 0.081 0.088 -0.000 -0.000 0.000 3/15120 830.0 0.107 0.080 0.087 -0.000 -0.000 0.000 3/15120 840.0 0.106 0.079 0.086 -0.000 -0.000 0.000 3/15120 850.0 0.105 0.078 0.085 -0.000 -0.000 0.000 3/15120 860.0 0.104 0.077 0.084 -0.000 -0.000 0.000 3/15120 870.0 0.102 0.076 0.083 -0.000 -0.000 0.000 3/15120 880.0 0.101 0.075 0.082 -0.000 -0.000 0.000 3/15120 890.0 0.100 0.075 0.081 -0.000 -0.000 0.000 3/15120 900.0 0.099 0.074 0.080 -0.000 -0.000 0.000 3/15120 910.0 0.098 0.073 0.080 -0.000 -0.000 0.000 3/15120 920.0 0.097 0.072 0.079 -0.000 -0.000 0.000 3/15120 930.0 0.096 0.071 0.078 -0.000 -0.000 0.000 3/15120 940.0 0.095 0.071 0.077 -0.000 -0.000 0.000 3/15120 950.0 0.094 0.070 0.076 -0.000 -0.000 0.000 3/15120 960.0 0.093 0.069 0.075 -0.000 -0.000 0.000 3/15120 970.0 0.092 0.068 0.075 -0.000 -0.000 0.000 3/15120 980.0 0.091 0.068 0.074 -0.000 -0.000 0.000 3/15120 990.0 0.090 0.067 0.073 -0.000 -0.000 0.000 3/15120 1000.0 0.089 0.066 0.072 -0.000 -0.000 0.000 3/15120 Thermal conductivity related properties were written into "kappa-m1360.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 22:49:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|