----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:23:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) Number of symmetry operations in supercell: 12 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.019056994922114 0.000000000000000 0.000000000000000 b -4.509528497461057 7.810732475782289 0.000000000000000 c 0.000000000000000 0.000000000000000 17.839121530000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 *3 W 0.69825344917923 0.18257231335374 0.83557282616321 183.840 4 W 0.51568113582549 0.69825344917923 0.33557282616321 183.840 5 W 0.48431886417451 0.30174655082077 0.66442717383679 183.840 6 W 0.81742768664626 0.51568113582549 0.83557282616321 183.840 7 W 0.30174655082077 0.81742768664626 0.33557282616321 183.840 8 W 0.18257231335374 0.48431886417451 0.16442717383679 183.840 9 W 0.81742768664626 0.51568113582549 0.66442717383679 183.840 10 W 0.30174655082077 0.81742768664626 0.16442717383679 183.840 11 W 0.18257231335374 0.48431886417451 0.33557282616321 183.840 12 W 0.69825344917923 0.18257231335374 0.66442717383679 183.840 13 W 0.48431886417451 0.30174655082077 0.83557282616321 183.840 14 W 0.51568113582549 0.69825344917923 0.16442717383679 183.840 *15 N 0.66666666666667 0.33333333333333 0.75000000000000 14.007 16 N 0.33333333333333 0.66666666666667 0.25000000000000 14.007 *17 Cl 0.02966105407760 0.76949515389349 0.60155359097079 35.453 *18 Cl 0.57494996705812 0.52326120465060 0.25000000000000 35.453 19 Cl 0.52326120465060 0.94831123759248 0.75000000000000 35.453 20 Cl 0.26016590018411 0.02966105407760 0.39844640902921 35.453 21 Cl 0.73983409981589 0.97033894592240 0.89844640902921 35.453 22 Cl 0.02966105407760 0.76949515389349 0.89844640902921 35.453 23 Cl 0.94831123759248 0.42505003294188 0.25000000000000 35.453 *24 Cl 0.88734811004772 0.37085441546589 0.92851271385034 35.453 25 Cl 0.37085441546589 0.48350630541818 0.42851271385035 35.453 26 Cl 0.51649369458182 0.88734811004772 0.42851271385035 35.453 27 Cl 0.05168876240752 0.57494996705812 0.75000000000000 35.453 *28 Cl 0.91677432569423 0.20053023412325 0.75000000000000 35.453 29 Cl 0.23050484610651 0.26016590018411 0.89844640902921 35.453 30 Cl 0.26016590018411 0.02966105407760 0.10155359097079 35.453 31 Cl 0.97033894592240 0.23050484610651 0.10155359097079 35.453 32 Cl 0.11265188995228 0.62914558453411 0.42851271385035 35.453 33 Cl 0.48350630541818 0.11265188995228 0.92851271385034 35.453 34 Cl 0.76949515389349 0.73983409981589 0.10155359097079 35.453 35 Cl 0.76949515389349 0.73983409981589 0.39844640902921 35.453 36 Cl 0.08322567430577 0.79946976587675 0.25000000000000 35.453 37 Cl 0.73983409981589 0.97033894592240 0.60155359097079 35.453 38 Cl 0.62914558453411 0.51649369458182 0.57148728614966 35.453 39 Cl 0.97033894592240 0.23050484610651 0.39844640902921 35.453 40 Cl 0.42505003294188 0.47673879534940 0.75000000000000 35.453 41 Cl 0.23050484610651 0.26016590018411 0.60155359097079 35.453 42 Cl 0.48350630541818 0.11265188995228 0.57148728614966 35.453 43 Cl 0.37085441546589 0.48350630541818 0.07148728614965 35.453 44 Cl 0.71624409157098 0.91677432569423 0.25000000000000 35.453 45 Cl 0.11265188995228 0.62914558453411 0.07148728614965 35.453 46 Cl 0.88734811004772 0.37085441546589 0.57148728614966 35.453 47 Cl 0.28375590842902 0.08322567430577 0.75000000000000 35.453 48 Cl 0.47673879534940 0.05168876240752 0.25000000000000 35.453 49 Cl 0.20053023412325 0.28375590842902 0.25000000000000 35.453 50 Cl 0.51649369458182 0.88734811004772 0.07148728614965 35.453 51 Cl 0.62914558453411 0.51649369458182 0.92851271385034 35.453 52 Cl 0.79946976587675 0.71624409157098 0.75000000000000 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.019056994922114 0.000000000000000 0.000000000000000 b -4.509528497461057 7.810732475782289 0.000000000000000 c 0.000000000000000 0.000000000000000 17.839121530000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 2 *3 W 0.69825344917923 0.18257231335374 0.83557282616321 183.840 > 3 4 W 0.51568113582549 0.69825344917923 0.33557282616321 183.840 > 4 5 W 0.48431886417451 0.30174655082077 0.66442717383679 183.840 > 5 6 W 0.81742768664626 0.51568113582549 0.83557282616321 183.840 > 6 7 W 0.30174655082077 0.81742768664626 0.33557282616321 183.840 > 7 8 W 0.18257231335374 0.48431886417451 0.16442717383679 183.840 > 8 9 W 0.81742768664626 0.51568113582549 0.66442717383679 183.840 > 9 10 W 0.30174655082077 0.81742768664626 0.16442717383679 183.840 > 10 11 W 0.18257231335374 0.48431886417451 0.33557282616321 183.840 > 11 12 W 0.69825344917923 0.18257231335374 0.66442717383679 183.840 > 12 13 W 0.48431886417451 0.30174655082077 0.83557282616321 183.840 > 13 14 W 0.51568113582549 0.69825344917923 0.16442717383679 183.840 > 14 *15 N 0.66666666666667 0.33333333333333 0.75000000000000 14.007 > 15 16 N 0.33333333333333 0.66666666666667 0.25000000000000 14.007 > 16 *17 Cl 0.02966105407760 0.76949515389349 0.60155359097079 35.453 > 17 *18 Cl 0.57494996705812 0.52326120465060 0.25000000000000 35.453 > 18 19 Cl 0.52326120465060 0.94831123759248 0.75000000000000 35.453 > 19 20 Cl 0.26016590018411 0.02966105407760 0.39844640902921 35.453 > 20 21 Cl 0.73983409981589 0.97033894592240 0.89844640902921 35.453 > 21 22 Cl 0.02966105407760 0.76949515389349 0.89844640902921 35.453 > 22 23 Cl 0.94831123759248 0.42505003294188 0.25000000000000 35.453 > 23 *24 Cl 0.88734811004772 0.37085441546589 0.92851271385034 35.453 > 24 25 Cl 0.37085441546589 0.48350630541818 0.42851271385035 35.453 > 25 26 Cl 0.51649369458182 0.88734811004772 0.42851271385035 35.453 > 26 27 Cl 0.05168876240752 0.57494996705812 0.75000000000000 35.453 > 27 *28 Cl 0.91677432569423 0.20053023412325 0.75000000000000 35.453 > 28 29 Cl 0.23050484610651 0.26016590018411 0.89844640902921 35.453 > 29 30 Cl 0.26016590018411 0.02966105407760 0.10155359097079 35.453 > 30 31 Cl 0.97033894592240 0.23050484610651 0.10155359097079 35.453 > 31 32 Cl 0.11265188995228 0.62914558453411 0.42851271385035 35.453 > 32 33 Cl 0.48350630541818 0.11265188995228 0.92851271385034 35.453 > 33 34 Cl 0.76949515389349 0.73983409981589 0.10155359097079 35.453 > 34 35 Cl 0.76949515389349 0.73983409981589 0.39844640902921 35.453 > 35 36 Cl 0.08322567430577 0.79946976587675 0.25000000000000 35.453 > 36 37 Cl 0.73983409981589 0.97033894592240 0.60155359097079 35.453 > 37 38 Cl 0.62914558453411 0.51649369458182 0.57148728614966 35.453 > 38 39 Cl 0.97033894592240 0.23050484610651 0.39844640902921 35.453 > 39 40 Cl 0.42505003294188 0.47673879534940 0.75000000000000 35.453 > 40 41 Cl 0.23050484610651 0.26016590018411 0.60155359097079 35.453 > 41 42 Cl 0.48350630541818 0.11265188995228 0.57148728614966 35.453 > 42 43 Cl 0.37085441546589 0.48350630541818 0.07148728614965 35.453 > 43 44 Cl 0.71624409157098 0.91677432569423 0.25000000000000 35.453 > 44 45 Cl 0.11265188995228 0.62914558453411 0.07148728614965 35.453 > 45 46 Cl 0.88734811004772 0.37085441546589 0.57148728614966 35.453 > 46 47 Cl 0.28375590842902 0.08322567430577 0.75000000000000 35.453 > 47 48 Cl 0.47673879534940 0.05168876240752 0.25000000000000 35.453 > 48 49 Cl 0.20053023412325 0.28375590842902 0.25000000000000 35.453 > 49 50 Cl 0.51649369458182 0.88734811004772 0.07148728614965 35.453 > 50 51 Cl 0.62914558453411 0.51649369458182 0.92851271385034 35.453 > 51 52 Cl 0.79946976587675 0.71624409157098 0.75000000000000 35.453 > 52 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.019056994922114 0.000000000000000 0.000000000000000 b -4.509528497461057 7.810732475782289 0.000000000000000 c 0.000000000000000 0.000000000000000 17.839121530000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 2 *3 W 0.69825344917923 0.18257231335374 0.83557282616321 183.840 > 3 4 W 0.51568113582549 0.69825344917923 0.33557282616321 183.840 > 4 5 W 0.48431886417451 0.30174655082077 0.66442717383679 183.840 > 5 6 W 0.81742768664626 0.51568113582549 0.83557282616321 183.840 > 6 7 W 0.30174655082077 0.81742768664626 0.33557282616321 183.840 > 7 8 W 0.18257231335374 0.48431886417451 0.16442717383679 183.840 > 8 9 W 0.81742768664626 0.51568113582549 0.66442717383679 183.840 > 9 10 W 0.30174655082077 0.81742768664626 0.16442717383679 183.840 > 10 11 W 0.18257231335374 0.48431886417451 0.33557282616321 183.840 > 11 12 W 0.69825344917923 0.18257231335374 0.66442717383679 183.840 > 12 13 W 0.48431886417451 0.30174655082077 0.83557282616321 183.840 > 13 14 W 0.51568113582549 0.69825344917923 0.16442717383679 183.840 > 14 *15 N 0.66666666666667 0.33333333333333 0.75000000000000 14.007 > 15 16 N 0.33333333333333 0.66666666666667 0.25000000000000 14.007 > 16 *17 Cl 0.02966105407760 0.76949515389349 0.60155359097079 35.453 > 17 *18 Cl 0.57494996705812 0.52326120465060 0.25000000000000 35.453 > 18 19 Cl 0.52326120465060 0.94831123759248 0.75000000000000 35.453 > 19 20 Cl 0.26016590018411 0.02966105407760 0.39844640902921 35.453 > 20 21 Cl 0.73983409981589 0.97033894592240 0.89844640902921 35.453 > 21 22 Cl 0.02966105407760 0.76949515389349 0.89844640902921 35.453 > 22 23 Cl 0.94831123759248 0.42505003294188 0.25000000000000 35.453 > 23 *24 Cl 0.88734811004772 0.37085441546589 0.92851271385034 35.453 > 24 25 Cl 0.37085441546589 0.48350630541818 0.42851271385035 35.453 > 25 26 Cl 0.51649369458182 0.88734811004772 0.42851271385035 35.453 > 26 27 Cl 0.05168876240752 0.57494996705812 0.75000000000000 35.453 > 27 *28 Cl 0.91677432569423 0.20053023412325 0.75000000000000 35.453 > 28 29 Cl 0.23050484610651 0.26016590018411 0.89844640902921 35.453 > 29 30 Cl 0.26016590018411 0.02966105407760 0.10155359097079 35.453 > 30 31 Cl 0.97033894592240 0.23050484610651 0.10155359097079 35.453 > 31 32 Cl 0.11265188995228 0.62914558453411 0.42851271385035 35.453 > 32 33 Cl 0.48350630541818 0.11265188995228 0.92851271385034 35.453 > 33 34 Cl 0.76949515389349 0.73983409981589 0.10155359097079 35.453 > 34 35 Cl 0.76949515389349 0.73983409981589 0.39844640902921 35.453 > 35 36 Cl 0.08322567430577 0.79946976587675 0.25000000000000 35.453 > 36 37 Cl 0.73983409981589 0.97033894592240 0.60155359097079 35.453 > 37 38 Cl 0.62914558453411 0.51649369458182 0.57148728614966 35.453 > 38 39 Cl 0.97033894592240 0.23050484610651 0.39844640902921 35.453 > 39 40 Cl 0.42505003294188 0.47673879534940 0.75000000000000 35.453 > 40 41 Cl 0.23050484610651 0.26016590018411 0.60155359097079 35.453 > 41 42 Cl 0.48350630541818 0.11265188995228 0.57148728614966 35.453 > 42 43 Cl 0.37085441546589 0.48350630541818 0.07148728614965 35.453 > 43 44 Cl 0.71624409157098 0.91677432569423 0.25000000000000 35.453 > 44 45 Cl 0.11265188995228 0.62914558453411 0.07148728614965 35.453 > 45 46 Cl 0.88734811004772 0.37085441546589 0.57148728614966 35.453 > 46 47 Cl 0.28375590842902 0.08322567430577 0.75000000000000 35.453 > 47 48 Cl 0.47673879534940 0.05168876240752 0.25000000000000 35.453 > 48 49 Cl 0.20053023412325 0.28375590842902 0.25000000000000 35.453 > 49 50 Cl 0.51649369458182 0.88734811004772 0.07148728614965 35.453 > 50 51 Cl 0.62914558453411 0.51649369458182 0.92851271385034 35.453 > 51 52 Cl 0.79946976587675 0.71624409157098 0.75000000000000 35.453 > 52 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2052958 0.0000034 0.0000000 -0.0000034 4.2052958 0.0000000 0.0000000 0.0000000 4.3662667 -------------------------- Born effective charges -------------------------- 1 Na 1.4789496 0.4591345 0.0000000 -0.4591345 1.4789496 -0.0000000 0.0000000 0.0000000 1.8339079 2 Na 1.4789496 0.4591345 0.0000000 -0.4591345 1.4789496 -0.0000000 0.0000000 0.0000000 1.8339079 3 W 1.4863147 -0.8844879 0.3013031 -0.9043502 1.8853125 -0.4758106 0.1338030 -0.1879629 2.0649018 4 W 2.5601526 0.2843695 0.5627156 0.2645073 0.8114745 0.0230308 0.2296821 0.0218954 2.0649018 5 W 2.5601526 0.2843695 0.5627156 0.2645073 0.8114745 0.0230308 0.2296821 0.0218954 2.0649018 6 W 1.0109734 0.6299118 0.2614125 0.6100495 2.3606538 0.4988415 0.0958791 0.2098582 2.0649018 7 W 1.4863147 -0.8844879 -0.3013031 -0.9043502 1.8853125 0.4758106 -0.1338030 0.1879629 2.0649018 8 W 1.0109734 0.6299118 0.2614125 0.6100495 2.3606538 0.4988415 0.0958791 0.2098582 2.0649018 9 W 1.0109734 0.6299118 -0.2614125 0.6100495 2.3606538 -0.4988415 -0.0958791 -0.2098582 2.0649018 10 W 1.4863147 -0.8844879 0.3013031 -0.9043502 1.8853125 -0.4758106 0.1338030 -0.1879629 2.0649018 11 W 1.0109734 0.6299118 -0.2614125 0.6100495 2.3606538 -0.4988415 -0.0958791 -0.2098582 2.0649018 12 W 1.4863147 -0.8844879 -0.3013031 -0.9043502 1.8853125 0.4758106 -0.1338030 0.1879629 2.0649018 13 W 2.5601526 0.2843695 -0.5627156 0.2645073 0.8114745 -0.0230308 -0.2296821 -0.0218954 2.0649018 14 W 2.5601526 0.2843695 -0.5627156 0.2645073 0.8114745 -0.0230308 -0.2296821 -0.0218954 2.0649018 15 N -0.5499852 0.0086620 0.0000000 -0.0086620 -0.5499852 -0.0000000 0.0000000 0.0000000 -0.9944379 16 N -0.5499852 0.0086620 0.0000000 -0.0086620 -0.5499852 -0.0000000 0.0000000 0.0000000 -0.9944379 17 Cl -0.4738870 -0.5149322 0.3428626 -0.3558840 -1.6476909 0.9402679 0.2200331 0.7346945 -0.9802575 18 Cl -0.5772147 0.4476038 0.0000000 0.4746632 -0.2925692 -0.0000000 0.0000000 0.0000000 -0.7909550 19 Cl 0.0356227 -0.1208414 0.0000000 -0.0937819 -0.9054067 -0.0000000 0.0000000 0.0000000 -0.7909550 20 Cl -0.9771654 0.6464520 0.6428646 0.8055001 -1.1444124 -0.7670616 0.5262476 -0.5579015 -0.9802575 21 Cl -0.9771654 0.6464520 -0.6428646 0.8055001 -1.1444124 0.7670616 -0.5262476 0.5579015 -0.9802575 22 Cl -0.4738870 -0.5149322 -0.3428626 -0.3558840 -1.6476909 -0.9402679 -0.2200331 -0.7346945 -0.9802575 23 Cl -0.7630839 -0.3673516 0.0000000 -0.3402922 -0.1067000 -0.0000000 0.0000000 0.0000000 -0.7909550 24 Cl -0.3629459 -0.0171018 -0.5490418 -0.0053314 -0.3302062 -0.0602709 -0.5269130 -0.1017864 -0.4178311 25 Cl -0.3481050 0.0138998 -0.3267171 0.0256702 -0.3450471 0.4453487 -0.3516061 0.4054268 -0.4178311 26 Cl -0.3286773 -0.0144536 -0.2223248 -0.0026832 -0.3644748 -0.5056196 -0.1753069 -0.5072132 -0.4178311 27 Cl -0.7630839 -0.3673516 0.0000000 -0.3402922 -0.1067000 -0.0000000 0.0000000 0.0000000 -0.7909550 28 Cl -0.8219968 0.0947041 0.0000000 0.0775963 -0.0413233 -0.0000000 0.0000000 0.0000000 -0.8224947 29 Cl -1.7313144 -0.3700920 0.9857271 -0.2110439 -0.3902635 0.1732062 0.7462806 0.1767930 -0.9802575 30 Cl -0.9771654 0.6464520 -0.6428646 0.8055001 -1.1444124 0.7670616 -0.5262476 0.5579015 -0.9802575 31 Cl -0.4738870 -0.5149322 -0.3428626 -0.3558840 -1.6476909 -0.9402679 -0.2200331 -0.7346945 -0.9802575 32 Cl -0.3629459 -0.0171018 0.5490418 -0.0053314 -0.3302062 0.0602709 0.5269130 0.1017864 -0.4178311 33 Cl -0.3286773 -0.0144536 0.2223248 -0.0026832 -0.3644748 0.5056196 0.1753069 0.5072132 -0.4178311 34 Cl -1.7313144 -0.3700920 0.9857271 -0.2110439 -0.3902635 0.1732062 0.7462806 0.1767930 -0.9802575 35 Cl -1.7313144 -0.3700920 -0.9857271 -0.2110439 -0.3902635 -0.1732062 -0.7462806 -0.1767930 -0.9802575 36 Cl -0.8219968 0.0947041 0.0000000 0.0775963 -0.0413233 -0.0000000 0.0000000 0.0000000 -0.8224947 37 Cl -0.9771654 0.6464520 0.6428646 0.8055001 -1.1444124 -0.7670616 0.5262476 -0.5579015 -0.9802575 38 Cl -0.3481050 0.0138998 -0.3267171 0.0256702 -0.3450471 0.4453487 -0.3516061 0.4054268 -0.4178311 39 Cl -0.4738870 -0.5149322 0.3428626 -0.3558840 -1.6476909 0.9402679 0.2200331 0.7346945 -0.9802575 40 Cl -0.5772147 0.4476038 0.0000000 0.4746632 -0.2925692 -0.0000000 0.0000000 0.0000000 -0.7909550 41 Cl -1.7313144 -0.3700920 -0.9857271 -0.2110439 -0.3902635 -0.1732062 -0.7462806 -0.1767930 -0.9802575 42 Cl -0.3286773 -0.0144536 -0.2223248 -0.0026832 -0.3644748 -0.5056196 -0.1753069 -0.5072132 -0.4178311 43 Cl -0.3481050 0.0138998 0.3267171 0.0256702 -0.3450471 -0.4453487 0.3516061 -0.4054268 -0.4178311 44 Cl -0.3110999 -0.3725628 0.0000000 -0.3896705 -0.5522201 -0.0000000 0.0000000 0.0000000 -0.8224947 45 Cl -0.3629459 -0.0171018 -0.5490418 -0.0053314 -0.3302062 -0.0602709 -0.5269130 -0.1017864 -0.4178311 46 Cl -0.3629459 -0.0171018 0.5490418 -0.0053314 -0.3302062 0.0602709 0.5269130 0.1017864 -0.4178311 47 Cl -0.3110999 -0.3725628 0.0000000 -0.3896705 -0.5522201 -0.0000000 0.0000000 0.0000000 -0.8224947 48 Cl 0.0356227 -0.1208414 0.0000000 -0.0937819 -0.9054067 -0.0000000 0.0000000 0.0000000 -0.7909550 49 Cl -0.1618834 0.3035203 0.0000000 0.2864126 -0.7014367 -0.0000000 0.0000000 0.0000000 -0.8224947 50 Cl -0.3286773 -0.0144536 0.2223248 -0.0026832 -0.3644748 0.5056196 0.1753069 0.5072132 -0.4178311 51 Cl -0.3481050 0.0138998 0.3267171 0.0256702 -0.3450471 -0.4453487 0.3516061 -0.4054268 -0.4178311 52 Cl -0.1618834 0.3035203 0.0000000 0.2864126 -0.7014367 -0.0000000 0.0000000 0.0000000 -0.8224947 ---------------------------------------------------------------------------- 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: 156/156 Permutation basis: 12090/12090 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1051 Number of blocks in projector: 477 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 502 Use submatrix version of eigh solver. (1) Block: 502 / 502 (2) Block: 250 / 502 (2) 227 eigenvectors found. (2) Block: 502 / 502 (2) 235 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 479 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 416 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 133 Use standard eigh solver. Tree of FC basis block matrices: - (1051, 1009), data: False |-- (133, 126), data: True |-- (416, 404), data: True |-- (502, 479), data: False |-- (502, 479), data: False |-- (502, 17), data: (502, 40) @ (40, 17) |-- (252, 235), data: True |-- (250, 227), data: True ----- Solver_atoms: 1 -- 52 / 52 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 560 - Time: 0.544 Solver_block: 200 / 560 - Time: 0.543 Solver_block: 300 / 560 - Time: 0.543 Solver_block: 400 / 560 - Time: 0.543 Solver_block: 500 / 560 - Time: 0.544 Solver_block: 560 / 560 - Time: 0.340 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.081 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yx) -0.00000000 (xy) Permutation basis: 156/156 Permutation basis: 12090/12090 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1051 Number of blocks in projector: 477 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 502 Use submatrix version of eigh solver. (1) Block: 502 / 502 (2) Block: 250 / 502 (2) 227 eigenvectors found. (2) Block: 502 / 502 (2) 235 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 479 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 416 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 133 Use standard eigh solver. Tree of FC basis block matrices: - (1051, 1009), data: False |-- (133, 126), data: True |-- (416, 404), data: True |-- (502, 479), data: False |-- (502, 479), data: False |-- (502, 17), data: (502, 40) @ (40, 17) |-- (252, 235), data: True |-- (250, 227), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yx) -0.00000000 (xy) 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 18:23:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:23:49]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.019056994922114 0.000000000000000 0.000000000000000 b -4.509528497461057 7.810732475782289 0.000000000000000 c 0.000000000000000 0.000000000000000 17.839121530000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 3 W 0.69825344917923 0.18257231335374 0.83557282616321 183.840 4 W 0.51568113582549 0.69825344917923 0.33557282616321 183.840 5 W 0.48431886417451 0.30174655082077 0.66442717383679 183.840 6 W 0.81742768664626 0.51568113582549 0.83557282616321 183.840 7 W 0.30174655082077 0.81742768664626 0.33557282616321 183.840 8 W 0.18257231335374 0.48431886417451 0.16442717383679 183.840 9 W 0.81742768664626 0.51568113582549 0.66442717383679 183.840 10 W 0.30174655082077 0.81742768664626 0.16442717383679 183.840 11 W 0.18257231335374 0.48431886417451 0.33557282616321 183.840 12 W 0.69825344917923 0.18257231335374 0.66442717383679 183.840 13 W 0.48431886417451 0.30174655082077 0.83557282616321 183.840 14 W 0.51568113582549 0.69825344917923 0.16442717383679 183.840 15 N 0.66666666666667 0.33333333333333 0.75000000000000 14.007 16 N 0.33333333333333 0.66666666666667 0.25000000000000 14.007 17 Cl 0.02966105407760 0.76949515389349 0.60155359097079 35.453 18 Cl 0.57494996705812 0.52326120465060 0.25000000000000 35.453 19 Cl 0.52326120465060 0.94831123759248 0.75000000000000 35.453 20 Cl 0.26016590018411 0.02966105407760 0.39844640902921 35.453 21 Cl 0.73983409981589 0.97033894592240 0.89844640902921 35.453 22 Cl 0.02966105407760 0.76949515389349 0.89844640902921 35.453 23 Cl 0.94831123759248 0.42505003294188 0.25000000000000 35.453 24 Cl 0.88734811004772 0.37085441546589 0.92851271385034 35.453 25 Cl 0.37085441546589 0.48350630541818 0.42851271385035 35.453 26 Cl 0.51649369458182 0.88734811004772 0.42851271385035 35.453 27 Cl 0.05168876240752 0.57494996705812 0.75000000000000 35.453 28 Cl 0.91677432569423 0.20053023412325 0.75000000000000 35.453 29 Cl 0.23050484610651 0.26016590018411 0.89844640902921 35.453 30 Cl 0.26016590018411 0.02966105407760 0.10155359097079 35.453 31 Cl 0.97033894592240 0.23050484610651 0.10155359097079 35.453 32 Cl 0.11265188995228 0.62914558453411 0.42851271385035 35.453 33 Cl 0.48350630541818 0.11265188995228 0.92851271385034 35.453 34 Cl 0.76949515389349 0.73983409981589 0.10155359097079 35.453 35 Cl 0.76949515389349 0.73983409981589 0.39844640902921 35.453 36 Cl 0.08322567430577 0.79946976587675 0.25000000000000 35.453 37 Cl 0.73983409981589 0.97033894592240 0.60155359097079 35.453 38 Cl 0.62914558453411 0.51649369458182 0.57148728614966 35.453 39 Cl 0.97033894592240 0.23050484610651 0.39844640902921 35.453 40 Cl 0.42505003294188 0.47673879534940 0.75000000000000 35.453 41 Cl 0.23050484610651 0.26016590018411 0.60155359097079 35.453 42 Cl 0.48350630541818 0.11265188995228 0.57148728614966 35.453 43 Cl 0.37085441546589 0.48350630541818 0.07148728614965 35.453 44 Cl 0.71624409157098 0.91677432569423 0.25000000000000 35.453 45 Cl 0.11265188995228 0.62914558453411 0.07148728614965 35.453 46 Cl 0.88734811004772 0.37085441546589 0.57148728614966 35.453 47 Cl 0.28375590842902 0.08322567430577 0.75000000000000 35.453 48 Cl 0.47673879534940 0.05168876240752 0.25000000000000 35.453 49 Cl 0.20053023412325 0.28375590842902 0.25000000000000 35.453 50 Cl 0.51649369458182 0.88734811004772 0.07148728614965 35.453 51 Cl 0.62914558453411 0.51649369458182 0.92851271385034 35.453 52 Cl 0.79946976587675 0.71624409157098 0.75000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.019056994922114 0.000000000000000 0.000000000000000 b -4.509528497461057 7.810732475782289 0.000000000000000 c 0.000000000000000 0.000000000000000 17.839121530000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 2 3 W 0.69825344917923 0.18257231335374 0.83557282616321 183.840 > 3 4 W 0.51568113582549 0.69825344917923 0.33557282616321 183.840 > 4 5 W 0.48431886417451 0.30174655082077 0.66442717383679 183.840 > 5 6 W 0.81742768664626 0.51568113582549 0.83557282616321 183.840 > 6 7 W 0.30174655082077 0.81742768664626 0.33557282616321 183.840 > 7 8 W 0.18257231335374 0.48431886417451 0.16442717383679 183.840 > 8 9 W 0.81742768664626 0.51568113582549 0.66442717383679 183.840 > 9 10 W 0.30174655082077 0.81742768664626 0.16442717383679 183.840 > 10 11 W 0.18257231335374 0.48431886417451 0.33557282616321 183.840 > 11 12 W 0.69825344917923 0.18257231335374 0.66442717383679 183.840 > 12 13 W 0.48431886417451 0.30174655082077 0.83557282616321 183.840 > 13 14 W 0.51568113582549 0.69825344917923 0.16442717383679 183.840 > 14 15 N 0.66666666666667 0.33333333333333 0.75000000000000 14.007 > 15 16 N 0.33333333333333 0.66666666666667 0.25000000000000 14.007 > 16 17 Cl 0.02966105407760 0.76949515389349 0.60155359097079 35.453 > 17 18 Cl 0.57494996705812 0.52326120465060 0.25000000000000 35.453 > 18 19 Cl 0.52326120465060 0.94831123759248 0.75000000000000 35.453 > 19 20 Cl 0.26016590018411 0.02966105407760 0.39844640902921 35.453 > 20 21 Cl 0.73983409981589 0.97033894592240 0.89844640902921 35.453 > 21 22 Cl 0.02966105407760 0.76949515389349 0.89844640902921 35.453 > 22 23 Cl 0.94831123759248 0.42505003294188 0.25000000000000 35.453 > 23 24 Cl 0.88734811004772 0.37085441546589 0.92851271385034 35.453 > 24 25 Cl 0.37085441546589 0.48350630541818 0.42851271385035 35.453 > 25 26 Cl 0.51649369458182 0.88734811004772 0.42851271385035 35.453 > 26 27 Cl 0.05168876240752 0.57494996705812 0.75000000000000 35.453 > 27 28 Cl 0.91677432569423 0.20053023412325 0.75000000000000 35.453 > 28 29 Cl 0.23050484610651 0.26016590018411 0.89844640902921 35.453 > 29 30 Cl 0.26016590018411 0.02966105407760 0.10155359097079 35.453 > 30 31 Cl 0.97033894592240 0.23050484610651 0.10155359097079 35.453 > 31 32 Cl 0.11265188995228 0.62914558453411 0.42851271385035 35.453 > 32 33 Cl 0.48350630541818 0.11265188995228 0.92851271385034 35.453 > 33 34 Cl 0.76949515389349 0.73983409981589 0.10155359097079 35.453 > 34 35 Cl 0.76949515389349 0.73983409981589 0.39844640902921 35.453 > 35 36 Cl 0.08322567430577 0.79946976587675 0.25000000000000 35.453 > 36 37 Cl 0.73983409981589 0.97033894592240 0.60155359097079 35.453 > 37 38 Cl 0.62914558453411 0.51649369458182 0.57148728614966 35.453 > 38 39 Cl 0.97033894592240 0.23050484610651 0.39844640902921 35.453 > 39 40 Cl 0.42505003294188 0.47673879534940 0.75000000000000 35.453 > 40 41 Cl 0.23050484610651 0.26016590018411 0.60155359097079 35.453 > 41 42 Cl 0.48350630541818 0.11265188995228 0.57148728614966 35.453 > 42 43 Cl 0.37085441546589 0.48350630541818 0.07148728614965 35.453 > 43 44 Cl 0.71624409157098 0.91677432569423 0.25000000000000 35.453 > 44 45 Cl 0.11265188995228 0.62914558453411 0.07148728614965 35.453 > 45 46 Cl 0.88734811004772 0.37085441546589 0.57148728614966 35.453 > 46 47 Cl 0.28375590842902 0.08322567430577 0.75000000000000 35.453 > 47 48 Cl 0.47673879534940 0.05168876240752 0.25000000000000 35.453 > 48 49 Cl 0.20053023412325 0.28375590842902 0.25000000000000 35.453 > 49 50 Cl 0.51649369458182 0.88734811004772 0.07148728614965 35.453 > 50 51 Cl 0.62914558453411 0.51649369458182 0.92851271385034 35.453 > 51 52 Cl 0.79946976587675 0.71624409157098 0.75000000000000 35.453 > 52 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2052958 0.0000034 0.0000000 -0.0000034 4.2052958 0.0000000 0.0000000 0.0000000 4.3662667 -------------------------- Born effective charges -------------------------- 1 Na 1.4789496 0.4591345 0.0000000 -0.4591345 1.4789496 -0.0000000 0.0000000 0.0000000 1.8339079 2 Na 1.4789496 0.4591345 0.0000000 -0.4591345 1.4789496 -0.0000000 0.0000000 0.0000000 1.8339079 3 W 1.4863147 -0.8844879 0.3013031 -0.9043502 1.8853125 -0.4758106 0.1338030 -0.1879629 2.0649018 4 W 2.5601526 0.2843695 0.5627156 0.2645073 0.8114745 0.0230308 0.2296821 0.0218954 2.0649018 5 W 2.5601526 0.2843695 0.5627156 0.2645073 0.8114745 0.0230308 0.2296821 0.0218954 2.0649018 6 W 1.0109734 0.6299118 0.2614125 0.6100495 2.3606538 0.4988415 0.0958791 0.2098582 2.0649018 7 W 1.4863147 -0.8844879 -0.3013031 -0.9043502 1.8853125 0.4758106 -0.1338030 0.1879629 2.0649018 8 W 1.0109734 0.6299118 0.2614125 0.6100495 2.3606538 0.4988415 0.0958791 0.2098582 2.0649018 9 W 1.0109734 0.6299118 -0.2614125 0.6100495 2.3606538 -0.4988415 -0.0958791 -0.2098582 2.0649018 10 W 1.4863147 -0.8844879 0.3013031 -0.9043502 1.8853125 -0.4758106 0.1338030 -0.1879629 2.0649018 11 W 1.0109734 0.6299118 -0.2614125 0.6100495 2.3606538 -0.4988415 -0.0958791 -0.2098582 2.0649018 12 W 1.4863147 -0.8844879 -0.3013031 -0.9043502 1.8853125 0.4758106 -0.1338030 0.1879629 2.0649018 13 W 2.5601526 0.2843695 -0.5627156 0.2645073 0.8114745 -0.0230308 -0.2296821 -0.0218954 2.0649018 14 W 2.5601526 0.2843695 -0.5627156 0.2645073 0.8114745 -0.0230308 -0.2296821 -0.0218954 2.0649018 15 N -0.5499852 0.0086620 0.0000000 -0.0086620 -0.5499852 -0.0000000 0.0000000 0.0000000 -0.9944379 16 N -0.5499852 0.0086620 0.0000000 -0.0086620 -0.5499852 -0.0000000 0.0000000 0.0000000 -0.9944379 17 Cl -0.4738870 -0.5149322 0.3428626 -0.3558840 -1.6476909 0.9402679 0.2200331 0.7346945 -0.9802575 18 Cl -0.5772147 0.4476038 0.0000000 0.4746632 -0.2925692 -0.0000000 0.0000000 0.0000000 -0.7909550 19 Cl 0.0356227 -0.1208414 0.0000000 -0.0937819 -0.9054067 -0.0000000 0.0000000 0.0000000 -0.7909550 20 Cl -0.9771654 0.6464520 0.6428646 0.8055001 -1.1444124 -0.7670616 0.5262476 -0.5579015 -0.9802575 21 Cl -0.9771654 0.6464520 -0.6428646 0.8055001 -1.1444124 0.7670616 -0.5262476 0.5579015 -0.9802575 22 Cl -0.4738870 -0.5149322 -0.3428626 -0.3558840 -1.6476909 -0.9402679 -0.2200331 -0.7346945 -0.9802575 23 Cl -0.7630839 -0.3673516 0.0000000 -0.3402922 -0.1067000 -0.0000000 0.0000000 0.0000000 -0.7909550 24 Cl -0.3629459 -0.0171018 -0.5490418 -0.0053314 -0.3302062 -0.0602709 -0.5269130 -0.1017864 -0.4178311 25 Cl -0.3481050 0.0138998 -0.3267171 0.0256702 -0.3450471 0.4453487 -0.3516061 0.4054268 -0.4178311 26 Cl -0.3286773 -0.0144536 -0.2223248 -0.0026832 -0.3644748 -0.5056196 -0.1753069 -0.5072132 -0.4178311 27 Cl -0.7630839 -0.3673516 0.0000000 -0.3402922 -0.1067000 -0.0000000 0.0000000 0.0000000 -0.7909550 28 Cl -0.8219968 0.0947041 0.0000000 0.0775963 -0.0413233 -0.0000000 0.0000000 0.0000000 -0.8224947 29 Cl -1.7313144 -0.3700920 0.9857271 -0.2110439 -0.3902635 0.1732062 0.7462806 0.1767930 -0.9802575 30 Cl -0.9771654 0.6464520 -0.6428646 0.8055001 -1.1444124 0.7670616 -0.5262476 0.5579015 -0.9802575 31 Cl -0.4738870 -0.5149322 -0.3428626 -0.3558840 -1.6476909 -0.9402679 -0.2200331 -0.7346945 -0.9802575 32 Cl -0.3629459 -0.0171018 0.5490418 -0.0053314 -0.3302062 0.0602709 0.5269130 0.1017864 -0.4178311 33 Cl -0.3286773 -0.0144536 0.2223248 -0.0026832 -0.3644748 0.5056196 0.1753069 0.5072132 -0.4178311 34 Cl -1.7313144 -0.3700920 0.9857271 -0.2110439 -0.3902635 0.1732062 0.7462806 0.1767930 -0.9802575 35 Cl -1.7313144 -0.3700920 -0.9857271 -0.2110439 -0.3902635 -0.1732062 -0.7462806 -0.1767930 -0.9802575 36 Cl -0.8219968 0.0947041 0.0000000 0.0775963 -0.0413233 -0.0000000 0.0000000 0.0000000 -0.8224947 37 Cl -0.9771654 0.6464520 0.6428646 0.8055001 -1.1444124 -0.7670616 0.5262476 -0.5579015 -0.9802575 38 Cl -0.3481050 0.0138998 -0.3267171 0.0256702 -0.3450471 0.4453487 -0.3516061 0.4054268 -0.4178311 39 Cl -0.4738870 -0.5149322 0.3428626 -0.3558840 -1.6476909 0.9402679 0.2200331 0.7346945 -0.9802575 40 Cl -0.5772147 0.4476038 0.0000000 0.4746632 -0.2925692 -0.0000000 0.0000000 0.0000000 -0.7909550 41 Cl -1.7313144 -0.3700920 -0.9857271 -0.2110439 -0.3902635 -0.1732062 -0.7462806 -0.1767930 -0.9802575 42 Cl -0.3286773 -0.0144536 -0.2223248 -0.0026832 -0.3644748 -0.5056196 -0.1753069 -0.5072132 -0.4178311 43 Cl -0.3481050 0.0138998 0.3267171 0.0256702 -0.3450471 -0.4453487 0.3516061 -0.4054268 -0.4178311 44 Cl -0.3110999 -0.3725628 0.0000000 -0.3896705 -0.5522201 -0.0000000 0.0000000 0.0000000 -0.8224947 45 Cl -0.3629459 -0.0171018 -0.5490418 -0.0053314 -0.3302062 -0.0602709 -0.5269130 -0.1017864 -0.4178311 46 Cl -0.3629459 -0.0171018 0.5490418 -0.0053314 -0.3302062 0.0602709 0.5269130 0.1017864 -0.4178311 47 Cl -0.3110999 -0.3725628 0.0000000 -0.3896705 -0.5522201 -0.0000000 0.0000000 0.0000000 -0.8224947 48 Cl 0.0356227 -0.1208414 0.0000000 -0.0937819 -0.9054067 -0.0000000 0.0000000 0.0000000 -0.7909550 49 Cl -0.1618834 0.3035203 0.0000000 0.2864126 -0.7014367 -0.0000000 0.0000000 0.0000000 -0.8224947 50 Cl -0.3286773 -0.0144536 0.2223248 -0.0026832 -0.3644748 0.5056196 0.1753069 0.5072132 -0.4178311 51 Cl -0.3481050 0.0138998 0.3267171 0.0256702 -0.3450471 -0.4453487 0.3516061 -0.4054268 -0.4178311 52 Cl -0.1618834 0.3035203 0.0000000 0.2864126 -0.7014367 -0.0000000 0.0000000 0.0000000 -0.8224947 ---------------------------------------------------------------------------- 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 0.0000 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 15, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 18, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 24, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 28, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 18:23:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:23:59]------------------------- 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 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.019056994922114 0.000000000000000 0.000000000000000 b -4.509528497461057 7.810732475782289 0.000000000000000 c 0.000000000000000 0.000000000000000 17.839121530000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 3 W 0.69825344917923 0.18257231335374 0.83557282616321 183.840 4 W 0.51568113582549 0.69825344917923 0.33557282616321 183.840 5 W 0.48431886417451 0.30174655082077 0.66442717383679 183.840 6 W 0.81742768664626 0.51568113582549 0.83557282616321 183.840 7 W 0.30174655082077 0.81742768664626 0.33557282616321 183.840 8 W 0.18257231335374 0.48431886417451 0.16442717383679 183.840 9 W 0.81742768664626 0.51568113582549 0.66442717383679 183.840 10 W 0.30174655082077 0.81742768664626 0.16442717383679 183.840 11 W 0.18257231335374 0.48431886417451 0.33557282616321 183.840 12 W 0.69825344917923 0.18257231335374 0.66442717383679 183.840 13 W 0.48431886417451 0.30174655082077 0.83557282616321 183.840 14 W 0.51568113582549 0.69825344917923 0.16442717383679 183.840 15 N 0.66666666666667 0.33333333333333 0.75000000000000 14.007 16 N 0.33333333333333 0.66666666666667 0.25000000000000 14.007 17 Cl 0.02966105407760 0.76949515389349 0.60155359097079 35.453 18 Cl 0.57494996705812 0.52326120465060 0.25000000000000 35.453 19 Cl 0.52326120465060 0.94831123759248 0.75000000000000 35.453 20 Cl 0.26016590018411 0.02966105407760 0.39844640902921 35.453 21 Cl 0.73983409981589 0.97033894592240 0.89844640902921 35.453 22 Cl 0.02966105407760 0.76949515389349 0.89844640902921 35.453 23 Cl 0.94831123759248 0.42505003294188 0.25000000000000 35.453 24 Cl 0.88734811004772 0.37085441546589 0.92851271385034 35.453 25 Cl 0.37085441546589 0.48350630541818 0.42851271385035 35.453 26 Cl 0.51649369458182 0.88734811004772 0.42851271385035 35.453 27 Cl 0.05168876240752 0.57494996705812 0.75000000000000 35.453 28 Cl 0.91677432569423 0.20053023412325 0.75000000000000 35.453 29 Cl 0.23050484610651 0.26016590018411 0.89844640902921 35.453 30 Cl 0.26016590018411 0.02966105407760 0.10155359097079 35.453 31 Cl 0.97033894592240 0.23050484610651 0.10155359097079 35.453 32 Cl 0.11265188995228 0.62914558453411 0.42851271385035 35.453 33 Cl 0.48350630541818 0.11265188995228 0.92851271385034 35.453 34 Cl 0.76949515389349 0.73983409981589 0.10155359097079 35.453 35 Cl 0.76949515389349 0.73983409981589 0.39844640902921 35.453 36 Cl 0.08322567430577 0.79946976587675 0.25000000000000 35.453 37 Cl 0.73983409981589 0.97033894592240 0.60155359097079 35.453 38 Cl 0.62914558453411 0.51649369458182 0.57148728614966 35.453 39 Cl 0.97033894592240 0.23050484610651 0.39844640902921 35.453 40 Cl 0.42505003294188 0.47673879534940 0.75000000000000 35.453 41 Cl 0.23050484610651 0.26016590018411 0.60155359097079 35.453 42 Cl 0.48350630541818 0.11265188995228 0.57148728614966 35.453 43 Cl 0.37085441546589 0.48350630541818 0.07148728614965 35.453 44 Cl 0.71624409157098 0.91677432569423 0.25000000000000 35.453 45 Cl 0.11265188995228 0.62914558453411 0.07148728614965 35.453 46 Cl 0.88734811004772 0.37085441546589 0.57148728614966 35.453 47 Cl 0.28375590842902 0.08322567430577 0.75000000000000 35.453 48 Cl 0.47673879534940 0.05168876240752 0.25000000000000 35.453 49 Cl 0.20053023412325 0.28375590842902 0.25000000000000 35.453 50 Cl 0.51649369458182 0.88734811004772 0.07148728614965 35.453 51 Cl 0.62914558453411 0.51649369458182 0.92851271385034 35.453 52 Cl 0.79946976587675 0.71624409157098 0.75000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.019056994922114 0.000000000000000 0.000000000000000 b -4.509528497461057 7.810732475782289 0.000000000000000 c 0.000000000000000 0.000000000000000 17.839121530000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 2 3 W 0.69825344917923 0.18257231335374 0.83557282616321 183.840 > 3 4 W 0.51568113582549 0.69825344917923 0.33557282616321 183.840 > 4 5 W 0.48431886417451 0.30174655082077 0.66442717383679 183.840 > 5 6 W 0.81742768664626 0.51568113582549 0.83557282616321 183.840 > 6 7 W 0.30174655082077 0.81742768664626 0.33557282616321 183.840 > 7 8 W 0.18257231335374 0.48431886417451 0.16442717383679 183.840 > 8 9 W 0.81742768664626 0.51568113582549 0.66442717383679 183.840 > 9 10 W 0.30174655082077 0.81742768664626 0.16442717383679 183.840 > 10 11 W 0.18257231335374 0.48431886417451 0.33557282616321 183.840 > 11 12 W 0.69825344917923 0.18257231335374 0.66442717383679 183.840 > 12 13 W 0.48431886417451 0.30174655082077 0.83557282616321 183.840 > 13 14 W 0.51568113582549 0.69825344917923 0.16442717383679 183.840 > 14 15 N 0.66666666666667 0.33333333333333 0.75000000000000 14.007 > 15 16 N 0.33333333333333 0.66666666666667 0.25000000000000 14.007 > 16 17 Cl 0.02966105407760 0.76949515389349 0.60155359097079 35.453 > 17 18 Cl 0.57494996705812 0.52326120465060 0.25000000000000 35.453 > 18 19 Cl 0.52326120465060 0.94831123759248 0.75000000000000 35.453 > 19 20 Cl 0.26016590018411 0.02966105407760 0.39844640902921 35.453 > 20 21 Cl 0.73983409981589 0.97033894592240 0.89844640902921 35.453 > 21 22 Cl 0.02966105407760 0.76949515389349 0.89844640902921 35.453 > 22 23 Cl 0.94831123759248 0.42505003294188 0.25000000000000 35.453 > 23 24 Cl 0.88734811004772 0.37085441546589 0.92851271385034 35.453 > 24 25 Cl 0.37085441546589 0.48350630541818 0.42851271385035 35.453 > 25 26 Cl 0.51649369458182 0.88734811004772 0.42851271385035 35.453 > 26 27 Cl 0.05168876240752 0.57494996705812 0.75000000000000 35.453 > 27 28 Cl 0.91677432569423 0.20053023412325 0.75000000000000 35.453 > 28 29 Cl 0.23050484610651 0.26016590018411 0.89844640902921 35.453 > 29 30 Cl 0.26016590018411 0.02966105407760 0.10155359097079 35.453 > 30 31 Cl 0.97033894592240 0.23050484610651 0.10155359097079 35.453 > 31 32 Cl 0.11265188995228 0.62914558453411 0.42851271385035 35.453 > 32 33 Cl 0.48350630541818 0.11265188995228 0.92851271385034 35.453 > 33 34 Cl 0.76949515389349 0.73983409981589 0.10155359097079 35.453 > 34 35 Cl 0.76949515389349 0.73983409981589 0.39844640902921 35.453 > 35 36 Cl 0.08322567430577 0.79946976587675 0.25000000000000 35.453 > 36 37 Cl 0.73983409981589 0.97033894592240 0.60155359097079 35.453 > 37 38 Cl 0.62914558453411 0.51649369458182 0.57148728614966 35.453 > 38 39 Cl 0.97033894592240 0.23050484610651 0.39844640902921 35.453 > 39 40 Cl 0.42505003294188 0.47673879534940 0.75000000000000 35.453 > 40 41 Cl 0.23050484610651 0.26016590018411 0.60155359097079 35.453 > 41 42 Cl 0.48350630541818 0.11265188995228 0.57148728614966 35.453 > 42 43 Cl 0.37085441546589 0.48350630541818 0.07148728614965 35.453 > 43 44 Cl 0.71624409157098 0.91677432569423 0.25000000000000 35.453 > 44 45 Cl 0.11265188995228 0.62914558453411 0.07148728614965 35.453 > 45 46 Cl 0.88734811004772 0.37085441546589 0.57148728614966 35.453 > 46 47 Cl 0.28375590842902 0.08322567430577 0.75000000000000 35.453 > 47 48 Cl 0.47673879534940 0.05168876240752 0.25000000000000 35.453 > 48 49 Cl 0.20053023412325 0.28375590842902 0.25000000000000 35.453 > 49 50 Cl 0.51649369458182 0.88734811004772 0.07148728614965 35.453 > 50 51 Cl 0.62914558453411 0.51649369458182 0.92851271385034 35.453 > 51 52 Cl 0.79946976587675 0.71624409157098 0.75000000000000 35.453 > 52 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2052958 0.0000034 0.0000000 -0.0000034 4.2052958 0.0000000 0.0000000 0.0000000 4.3662667 -------------------------- Born effective charges -------------------------- 1 Na 1.4789496 0.4591345 0.0000000 -0.4591345 1.4789496 -0.0000000 0.0000000 0.0000000 1.8339079 2 Na 1.4789496 0.4591345 0.0000000 -0.4591345 1.4789496 -0.0000000 0.0000000 0.0000000 1.8339079 3 W 1.4863147 -0.8844879 0.3013031 -0.9043502 1.8853125 -0.4758106 0.1338030 -0.1879629 2.0649018 4 W 2.5601526 0.2843695 0.5627156 0.2645073 0.8114745 0.0230308 0.2296821 0.0218954 2.0649018 5 W 2.5601526 0.2843695 0.5627156 0.2645073 0.8114745 0.0230308 0.2296821 0.0218954 2.0649018 6 W 1.0109734 0.6299118 0.2614125 0.6100495 2.3606538 0.4988415 0.0958791 0.2098582 2.0649018 7 W 1.4863147 -0.8844879 -0.3013031 -0.9043502 1.8853125 0.4758106 -0.1338030 0.1879629 2.0649018 8 W 1.0109734 0.6299118 0.2614125 0.6100495 2.3606538 0.4988415 0.0958791 0.2098582 2.0649018 9 W 1.0109734 0.6299118 -0.2614125 0.6100495 2.3606538 -0.4988415 -0.0958791 -0.2098582 2.0649018 10 W 1.4863147 -0.8844879 0.3013031 -0.9043502 1.8853125 -0.4758106 0.1338030 -0.1879629 2.0649018 11 W 1.0109734 0.6299118 -0.2614125 0.6100495 2.3606538 -0.4988415 -0.0958791 -0.2098582 2.0649018 12 W 1.4863147 -0.8844879 -0.3013031 -0.9043502 1.8853125 0.4758106 -0.1338030 0.1879629 2.0649018 13 W 2.5601526 0.2843695 -0.5627156 0.2645073 0.8114745 -0.0230308 -0.2296821 -0.0218954 2.0649018 14 W 2.5601526 0.2843695 -0.5627156 0.2645073 0.8114745 -0.0230308 -0.2296821 -0.0218954 2.0649018 15 N -0.5499852 0.0086620 0.0000000 -0.0086620 -0.5499852 -0.0000000 0.0000000 0.0000000 -0.9944379 16 N -0.5499852 0.0086620 0.0000000 -0.0086620 -0.5499852 -0.0000000 0.0000000 0.0000000 -0.9944379 17 Cl -0.4738870 -0.5149322 0.3428626 -0.3558840 -1.6476909 0.9402679 0.2200331 0.7346945 -0.9802575 18 Cl -0.5772147 0.4476038 0.0000000 0.4746632 -0.2925692 -0.0000000 0.0000000 0.0000000 -0.7909550 19 Cl 0.0356227 -0.1208414 0.0000000 -0.0937819 -0.9054067 -0.0000000 0.0000000 0.0000000 -0.7909550 20 Cl -0.9771654 0.6464520 0.6428646 0.8055001 -1.1444124 -0.7670616 0.5262476 -0.5579015 -0.9802575 21 Cl -0.9771654 0.6464520 -0.6428646 0.8055001 -1.1444124 0.7670616 -0.5262476 0.5579015 -0.9802575 22 Cl -0.4738870 -0.5149322 -0.3428626 -0.3558840 -1.6476909 -0.9402679 -0.2200331 -0.7346945 -0.9802575 23 Cl -0.7630839 -0.3673516 0.0000000 -0.3402922 -0.1067000 -0.0000000 0.0000000 0.0000000 -0.7909550 24 Cl -0.3629459 -0.0171018 -0.5490418 -0.0053314 -0.3302062 -0.0602709 -0.5269130 -0.1017864 -0.4178311 25 Cl -0.3481050 0.0138998 -0.3267171 0.0256702 -0.3450471 0.4453487 -0.3516061 0.4054268 -0.4178311 26 Cl -0.3286773 -0.0144536 -0.2223248 -0.0026832 -0.3644748 -0.5056196 -0.1753069 -0.5072132 -0.4178311 27 Cl -0.7630839 -0.3673516 0.0000000 -0.3402922 -0.1067000 -0.0000000 0.0000000 0.0000000 -0.7909550 28 Cl -0.8219968 0.0947041 0.0000000 0.0775963 -0.0413233 -0.0000000 0.0000000 0.0000000 -0.8224947 29 Cl -1.7313144 -0.3700920 0.9857271 -0.2110439 -0.3902635 0.1732062 0.7462806 0.1767930 -0.9802575 30 Cl -0.9771654 0.6464520 -0.6428646 0.8055001 -1.1444124 0.7670616 -0.5262476 0.5579015 -0.9802575 31 Cl -0.4738870 -0.5149322 -0.3428626 -0.3558840 -1.6476909 -0.9402679 -0.2200331 -0.7346945 -0.9802575 32 Cl -0.3629459 -0.0171018 0.5490418 -0.0053314 -0.3302062 0.0602709 0.5269130 0.1017864 -0.4178311 33 Cl -0.3286773 -0.0144536 0.2223248 -0.0026832 -0.3644748 0.5056196 0.1753069 0.5072132 -0.4178311 34 Cl -1.7313144 -0.3700920 0.9857271 -0.2110439 -0.3902635 0.1732062 0.7462806 0.1767930 -0.9802575 35 Cl -1.7313144 -0.3700920 -0.9857271 -0.2110439 -0.3902635 -0.1732062 -0.7462806 -0.1767930 -0.9802575 36 Cl -0.8219968 0.0947041 0.0000000 0.0775963 -0.0413233 -0.0000000 0.0000000 0.0000000 -0.8224947 37 Cl -0.9771654 0.6464520 0.6428646 0.8055001 -1.1444124 -0.7670616 0.5262476 -0.5579015 -0.9802575 38 Cl -0.3481050 0.0138998 -0.3267171 0.0256702 -0.3450471 0.4453487 -0.3516061 0.4054268 -0.4178311 39 Cl -0.4738870 -0.5149322 0.3428626 -0.3558840 -1.6476909 0.9402679 0.2200331 0.7346945 -0.9802575 40 Cl -0.5772147 0.4476038 0.0000000 0.4746632 -0.2925692 -0.0000000 0.0000000 0.0000000 -0.7909550 41 Cl -1.7313144 -0.3700920 -0.9857271 -0.2110439 -0.3902635 -0.1732062 -0.7462806 -0.1767930 -0.9802575 42 Cl -0.3286773 -0.0144536 -0.2223248 -0.0026832 -0.3644748 -0.5056196 -0.1753069 -0.5072132 -0.4178311 43 Cl -0.3481050 0.0138998 0.3267171 0.0256702 -0.3450471 -0.4453487 0.3516061 -0.4054268 -0.4178311 44 Cl -0.3110999 -0.3725628 0.0000000 -0.3896705 -0.5522201 -0.0000000 0.0000000 0.0000000 -0.8224947 45 Cl -0.3629459 -0.0171018 -0.5490418 -0.0053314 -0.3302062 -0.0602709 -0.5269130 -0.1017864 -0.4178311 46 Cl -0.3629459 -0.0171018 0.5490418 -0.0053314 -0.3302062 0.0602709 0.5269130 0.1017864 -0.4178311 47 Cl -0.3110999 -0.3725628 0.0000000 -0.3896705 -0.5522201 -0.0000000 0.0000000 0.0000000 -0.8224947 48 Cl 0.0356227 -0.1208414 0.0000000 -0.0937819 -0.9054067 -0.0000000 0.0000000 0.0000000 -0.7909550 49 Cl -0.1618834 0.3035203 0.0000000 0.2864126 -0.7014367 -0.0000000 0.0000000 0.0000000 -0.8224947 50 Cl -0.3286773 -0.0144536 0.2223248 -0.0026832 -0.3644748 0.5056196 0.1753069 0.5072132 -0.4178311 51 Cl -0.3481050 0.0138998 0.3267171 0.0256702 -0.3450471 -0.4453487 0.3516061 -0.4054268 -0.4178311 52 Cl -0.1618834 0.3035203 0.0000000 0.2864126 -0.7014367 -0.0000000 0.0000000 0.0000000 -0.8224947 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (yx) -0.00000000 (xy) --------------------------- 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 ... [ 6 6 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.38, Number of G-points: 313, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/16) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.550 ( 0.000 0.000 0.000) 0.000 0.550 ( 0.000 0.000 0.000) 0.000 0.604 ( 0.000 0.000 0.000) 0.000 0.604 ( 0.000 0.000 0.000) 0.000 0.911 ( 0.000 0.000 0.000) 0.000 0.911 ( 0.000 0.000 0.000) 0.000 0.926 ( 0.000 0.000 0.000) 0.000 0.935 ( 0.000 0.000 0.000) 0.000 1.286 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 2.005 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.420 ( 0.000 0.000 0.000) 0.000 2.676 ( 0.000 0.000 0.000) 0.000 2.676 ( 0.000 0.000 0.000) 0.000 2.934 ( 0.000 0.000 0.000) 0.000 2.934 ( 0.000 0.000 0.000) 0.000 3.076 ( 0.000 0.000 0.000) 0.000 3.076 ( 0.000 0.000 0.000) 0.000 3.239 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.366 ( 0.000 0.000 0.000) 0.000 3.366 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.555 ( 0.000 0.000 0.000) 0.000 3.556 ( 0.000 0.000 0.000) 0.000 3.556 ( 0.000 0.000 0.000) 0.000 3.579 ( 0.000 0.000 0.000) 0.000 3.644 ( 0.000 0.000 0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 3.864 ( 0.000 0.000 0.000) 0.000 3.864 ( 0.000 0.000 0.000) 0.000 3.965 ( 0.000 0.000 0.000) 0.000 4.008 ( 0.000 0.000 0.000) 0.000 4.123 ( 0.000 0.000 0.000) 0.000 4.123 ( 0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.163 ( 0.000 0.000 0.000) 0.000 4.163 ( 0.000 0.000 0.000) 0.000 4.240 ( 0.000 0.000 0.000) 0.000 4.242 ( 0.000 0.000 0.000) 0.000 4.316 ( 0.000 0.000 0.000) 0.000 4.316 ( 0.000 0.000 0.000) 0.000 4.563 ( 0.000 0.000 0.000) 0.000 4.686 ( 0.000 0.000 0.000) 0.000 4.686 ( 0.000 0.000 0.000) 0.000 4.715 ( 0.000 0.000 0.000) 0.000 4.715 ( 0.000 0.000 0.000) 0.000 4.722 ( 0.000 0.000 0.000) 0.000 4.749 ( 0.000 0.000 0.000) 0.000 4.815 ( 0.000 0.000 0.000) 0.000 4.829 ( 0.000 0.000 0.000) 0.000 4.893 ( 0.000 0.000 0.000) 0.000 4.918 ( 0.000 0.000 0.000) 0.000 5.058 ( 0.000 0.000 0.000) 0.000 5.058 ( 0.000 0.000 0.000) 0.000 5.095 ( 0.000 0.000 0.000) 0.000 5.095 ( 0.000 0.000 0.000) 0.000 5.147 ( 0.000 0.000 0.000) 0.000 5.189 ( 0.000 0.000 0.000) 0.000 5.303 ( 0.000 0.000 0.000) 0.000 5.303 ( 0.000 0.000 0.000) 0.000 5.321 ( 0.000 0.000 0.000) 0.000 5.321 ( 0.000 0.000 0.000) 0.000 5.388 ( 0.000 0.000 0.000) 0.000 5.388 ( 0.000 0.000 0.000) 0.000 5.412 ( 0.000 0.000 0.000) 0.000 5.412 ( 0.000 0.000 0.000) 0.000 5.533 ( 0.000 0.000 0.000) 0.000 5.533 ( 0.000 0.000 0.000) 0.000 5.571 ( 0.000 0.000 0.000) 0.000 5.571 ( 0.000 0.000 0.000) 0.000 6.420 ( 0.000 0.000 0.000) 0.000 6.440 ( 0.000 0.000 0.000) 0.000 6.587 ( 0.000 0.000 0.000) 0.000 6.599 ( 0.000 0.000 0.000) 0.000 6.606 ( 0.000 0.000 0.000) 0.000 6.606 ( 0.000 0.000 0.000) 0.000 6.610 ( 0.000 0.000 0.000) 0.000 6.610 ( 0.000 0.000 0.000) 0.000 6.957 ( 0.000 0.000 0.000) 0.000 6.957 ( 0.000 0.000 0.000) 0.000 6.959 ( 0.000 0.000 0.000) 0.000 6.959 ( 0.000 0.000 0.000) 0.000 7.082 ( 0.000 0.000 0.000) 0.000 7.083 ( 0.000 0.000 0.000) 0.000 7.324 ( 0.000 0.000 0.000) 0.000 7.337 ( 0.000 0.000 0.000) 0.000 7.402 ( 0.000 0.000 0.000) 0.000 7.402 ( 0.000 0.000 0.000) 0.000 7.437 ( 0.000 0.000 0.000) 0.000 7.437 ( 0.000 0.000 0.000) 0.000 7.579 ( 0.000 0.000 0.000) 0.000 7.621 ( 0.000 0.000 0.000) 0.000 7.650 ( 0.000 0.000 0.000) 0.000 7.656 ( 0.000 0.000 0.000) 0.000 7.702 ( 0.000 0.000 0.000) 0.000 7.805 ( 0.000 0.000 0.000) 0.000 7.805 ( 0.000 0.000 0.000) 0.000 7.833 ( 0.000 0.000 0.000) 0.000 7.846 ( 0.000 0.000 0.000) 0.000 7.846 ( 0.000 0.000 0.000) 0.000 7.933 ( 0.000 0.000 0.000) 0.000 7.933 ( 0.000 0.000 0.000) 0.000 7.933 ( 0.000 0.000 0.000) 0.000 7.933 ( 0.000 0.000 0.000) 0.000 8.688 ( 0.000 0.000 0.000) 0.000 8.690 ( 0.000 0.000 0.000) 0.000 8.917 ( 0.000 0.000 0.000) 0.000 8.917 ( 0.000 0.000 0.000) 0.000 8.925 ( 0.000 0.000 0.000) 0.000 8.925 ( 0.000 0.000 0.000) 0.000 9.050 ( 0.000 0.000 0.000) 0.000 9.050 ( 0.000 0.000 0.000) 0.000 9.063 ( 0.000 0.000 0.000) 0.000 9.063 ( 0.000 0.000 0.000) 0.000 9.110 ( 0.000 0.000 0.000) 0.000 9.110 ( 0.000 0.000 0.000) 0.000 9.150 ( 0.000 0.000 0.000) 0.000 9.166 ( 0.000 0.000 0.000) 0.000 9.166 ( 0.000 0.000 0.000) 0.000 9.180 ( 0.000 0.000 0.000) 0.000 9.210 ( 0.000 0.000 0.000) 0.000 9.318 ( 0.000 0.000 0.000) 0.000 9.319 ( 0.000 0.000 0.000) 0.000 9.319 ( 0.000 0.000 0.000) 0.000 9.351 ( 0.000 0.000 0.000) 0.000 9.351 ( 0.000 0.000 0.000) 0.000 10.280 ( 0.000 0.000 0.000) 0.000 10.285 ( 0.000 0.000 0.000) 0.000 10.716 ( 0.000 0.000 0.000) 0.000 10.716 ( 0.000 0.000 0.000) 0.000 10.825 ( 0.000 0.000 0.000) 0.000 10.825 ( 0.000 0.000 0.000) 0.000 10.845 ( 0.000 0.000 0.000) 0.000 10.845 ( 0.000 0.000 0.000) 0.000 10.947 ( 0.000 0.000 0.000) 0.000 10.947 ( 0.000 0.000 0.000) 0.000 11.048 ( 0.000 0.000 0.000) 0.000 11.303 ( 0.000 0.000 0.000) 0.000 11.350 ( 0.000 0.000 0.000) 0.000 11.450 ( 0.000 0.000 0.000) 0.000 15.494 ( 0.000 0.000 0.000) 0.000 15.494 ( 0.000 0.000 0.000) 0.000 15.497 ( 0.000 0.000 0.000) 0.000 15.497 ( 0.000 0.000 0.000) 0.000 21.125 ( 0.000 0.000 0.000) 0.000 21.173 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/16) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.215 ( 9.457 5.324 0.000) 10.853 0.283 ( 10.430 6.067 0.000) 12.066 0.454 ( 17.034 8.756 0.000) 19.153 0.575 ( 1.722 2.334 0.000) 2.900 0.692 ( 9.636 5.087 0.000) 10.896 0.692 ( 5.511 3.645 0.000) 6.608 0.707 ( 4.721 2.271 0.000) 5.238 0.919 ( 1.337 1.097 0.000) 1.730 0.950 ( 3.233 1.665 0.000) 3.636 1.001 ( 4.501 2.664 0.000) 5.230 1.013 ( 7.030 3.976 0.000) 8.077 1.270 ( -1.183 -0.724 0.000) 1.387 1.874 ( 1.627 0.949 0.000) 1.884 1.889 ( 2.831 1.632 0.000) 3.267 2.016 ( -0.227 -0.257 0.000) 0.343 2.019 ( -0.175 0.015 0.000) 0.175 2.048 ( 3.185 1.870 0.000) 3.694 2.289 ( -6.677 -3.903 0.000) 7.734 2.684 ( 0.551 0.440 0.000) 0.705 2.818 ( 7.240 3.988 0.000) 8.265 2.930 ( -0.325 -0.190 0.000) 0.377 3.018 ( -4.740 -2.368 0.000) 5.299 3.048 ( 1.652 0.898 0.000) 1.880 3.070 ( -0.309 -0.431 0.000) 0.531 3.167 ( -3.776 -2.053 0.000) 4.299 3.264 ( -0.983 -0.420 0.000) 1.069 3.282 ( -0.463 -0.599 0.000) 0.757 3.343 ( -0.932 -0.378 0.000) 1.006 3.369 ( 0.430 0.135 0.000) 0.451 3.402 ( -0.057 -0.091 0.000) 0.107 3.405 ( 1.545 0.978 0.000) 1.829 3.505 ( -2.895 -2.274 0.000) 3.682 3.557 ( -0.239 -0.048 0.000) 0.244 3.609 ( -2.266 0.294 0.000) 2.285 3.612 ( 2.315 1.513 0.000) 2.765 3.630 ( 1.215 -0.396 0.000) 1.278 3.661 ( -0.751 -0.663 0.000) 1.002 3.678 ( 0.190 0.237 0.000) 0.303 3.865 ( -0.049 0.111 0.000) 0.121 3.923 ( 3.753 2.096 0.000) 4.298 3.938 ( -2.055 -1.031 0.000) 2.299 3.956 ( -2.331 -1.618 0.000) 2.837 4.078 ( -3.356 -2.064 0.000) 3.940 4.126 ( -0.158 0.543 0.000) 0.566 4.185 ( -0.591 -0.237 0.000) 0.637 4.203 ( 3.959 1.499 0.000) 4.233 4.208 ( 0.624 0.311 0.000) 0.697 4.249 ( 0.399 0.216 0.000) 0.454 4.287 ( -0.816 -0.517 0.000) 0.966 4.326 ( 0.569 0.641 0.000) 0.857 4.350 ( 2.924 1.629 0.000) 3.348 4.523 ( -2.777 -1.602 0.000) 3.206 4.677 ( -0.881 -0.299 0.000) 0.930 4.696 ( -1.235 -0.647 0.000) 1.395 4.708 ( 1.350 0.533 0.000) 1.452 4.716 ( 0.096 0.138 0.000) 0.168 4.755 ( 2.030 1.153 0.000) 2.334 4.795 ( 2.728 1.514 0.000) 3.120 4.816 ( 0.309 0.102 0.000) 0.325 4.822 ( -0.570 -0.261 0.000) 0.626 4.877 ( -1.219 -0.699 0.000) 1.405 4.890 ( -1.550 -0.892 0.000) 1.789 5.055 ( -0.188 -0.071 0.000) 0.201 5.072 ( 1.117 0.618 0.000) 1.277 5.087 ( -0.534 -0.294 0.000) 0.609 5.098 ( 0.249 0.128 0.000) 0.280 5.142 ( -0.348 -0.197 0.000) 0.400 5.178 ( -0.745 -0.433 0.000) 0.861 5.274 ( -2.202 -1.288 0.000) 2.551 5.294 ( -2.047 -1.188 0.000) 2.367 5.308 ( 0.125 0.048 0.000) 0.134 5.316 ( -0.290 -0.132 0.000) 0.319 5.387 ( -0.006 -0.133 0.000) 0.133 5.399 ( 0.111 0.249 0.000) 0.273 5.407 ( 0.211 0.064 0.000) 0.220 5.418 ( 0.297 0.171 0.000) 0.343 5.528 ( -0.365 -0.265 0.000) 0.451 5.537 ( 0.210 0.203 0.000) 0.292 5.555 ( -1.430 -0.692 0.000) 1.589 5.562 ( -0.602 -0.494 0.000) 0.778 6.413 ( -0.698 -0.343 0.000) 0.778 6.420 ( -1.300 -0.816 0.000) 1.535 6.555 ( -2.325 -1.356 0.000) 2.691 6.565 ( -2.329 -1.332 0.000) 2.683 6.609 ( -0.096 0.039 0.000) 0.103 6.612 ( 0.294 0.159 0.000) 0.334 6.620 ( 0.741 0.413 0.000) 0.848 6.630 ( -0.182 -0.177 0.000) 0.254 6.955 ( -0.079 -0.152 0.000) 0.171 6.958 ( -0.140 0.188 0.000) 0.234 6.961 ( 0.312 -0.093 0.000) 0.325 6.964 ( 0.259 0.262 0.000) 0.368 7.076 ( -0.431 -0.248 0.000) 0.497 7.077 ( -0.325 -0.190 0.000) 0.376 7.322 ( -0.161 -0.093 0.000) 0.186 7.328 ( -0.586 -0.341 0.000) 0.678 7.403 ( 0.075 0.057 0.000) 0.094 7.414 ( 0.916 0.518 0.000) 1.052 7.438 ( 0.021 0.033 0.000) 0.039 7.450 ( 1.014 0.557 0.000) 1.157 7.581 ( 0.119 0.071 0.000) 0.139 7.619 ( -0.093 -0.051 0.000) 0.106 7.623 ( -1.888 -1.092 0.000) 2.181 7.656 ( 0.026 0.013 0.000) 0.029 7.698 ( -0.243 -0.137 0.000) 0.279 7.796 ( -2.775 -1.604 0.000) 3.205 7.800 ( -0.371 -0.214 0.000) 0.428 7.820 ( 1.019 0.594 0.000) 1.179 7.845 ( -0.069 -0.094 0.000) 0.116 7.931 ( 0.054 -0.153 0.000) 0.163 7.936 ( -0.016 0.375 0.000) 0.375 7.945 ( 1.068 0.284 0.000) 1.105 7.952 ( 1.120 0.783 0.000) 1.366 7.989 ( -0.813 -0.416 0.000) 0.913 8.666 ( -1.464 -0.838 0.000) 1.687 8.668 ( -1.501 -0.864 0.000) 1.732 8.915 ( -0.235 -0.060 0.000) 0.243 8.929 ( -0.331 -0.294 0.000) 0.443 8.933 ( 1.035 0.562 0.000) 1.178 8.958 ( 1.251 0.808 0.000) 1.489 9.027 ( -1.328 -0.822 0.000) 1.562 9.048 ( -0.845 -0.714 0.000) 1.106 9.063 ( 1.014 0.738 0.000) 1.254 9.094 ( -0.830 -0.472 0.000) 0.955 9.113 ( 0.225 0.135 0.000) 0.262 9.140 ( 0.420 0.772 0.000) 0.879 9.153 ( -0.736 -0.459 0.000) 0.867 9.170 ( 1.455 0.388 0.000) 1.505 9.180 ( 0.968 0.569 0.000) 1.123 9.205 ( 1.556 0.910 0.000) 1.803 9.239 ( 1.880 1.050 0.000) 2.153 9.332 ( 0.972 0.550 0.000) 1.117 9.348 ( 1.913 1.104 0.000) 2.208 9.366 ( 1.745 0.342 0.000) 1.778 9.374 ( 3.436 2.713 0.000) 4.378 9.568 ( 0.990 0.573 0.000) 1.144 10.249 ( -2.402 -1.388 0.000) 2.775 10.259 ( -1.935 -1.118 0.000) 2.234 10.716 ( 0.004 0.015 0.000) 0.016 10.728 ( 0.852 0.476 0.000) 0.976 10.820 ( -0.370 -0.202 0.000) 0.421 10.828 ( 0.201 0.107 0.000) 0.228 10.846 ( 0.011 0.029 0.000) 0.031 10.915 ( -0.555 -0.358 0.000) 0.661 10.949 ( 0.449 -0.454 0.000) 0.638 10.950 ( -0.169 0.632 0.000) 0.654 11.059 ( 0.870 0.502 0.000) 1.005 11.276 ( -2.039 -1.177 0.000) 2.355 11.339 ( -0.627 -0.366 0.000) 0.726 11.435 ( -1.141 -0.658 0.000) 1.317 15.494 ( 0.023 0.014 0.000) 0.027 15.497 ( 0.026 0.020 0.000) 0.033 15.499 ( 0.152 0.079 0.000) 0.171 15.502 ( 0.099 0.060 0.000) 0.116 21.126 ( 0.047 0.027 0.000) 0.054 21.165 ( -0.587 -0.339 0.000) 0.678 ======================= Grid point 2 (3/16) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 8.192 4.189 0.000) 9.201 0.488 ( 6.046 2.660 0.000) 6.605 0.623 ( 3.119 -0.006 0.000) 3.119 0.680 ( -3.654 -2.045 0.000) 4.187 0.810 ( 8.675 9.094 0.000) 12.568 0.849 ( 4.614 3.367 0.000) 5.712 0.921 ( 8.807 3.202 0.000) 9.371 0.966 ( 1.604 0.768 0.000) 1.778 1.107 ( 2.895 2.149 0.000) 3.606 1.119 ( 8.147 4.333 0.000) 9.227 1.183 ( 5.527 3.292 0.000) 6.433 1.237 ( -0.999 -1.147 0.000) 1.521 1.926 ( 2.249 1.367 0.000) 2.632 1.964 ( 2.352 1.501 0.000) 2.790 2.010 ( 0.145 -0.007 0.000) 0.145 2.012 ( -0.424 -0.331 0.000) 0.538 2.087 ( -2.366 -0.899 0.000) 2.531 2.219 ( 3.193 1.264 0.000) 3.434 2.698 ( -0.139 1.042 0.000) 1.051 2.820 ( -5.677 -5.257 0.000) 7.737 2.924 ( 0.007 -0.235 0.000) 0.235 2.987 ( 0.949 3.131 0.000) 3.272 2.992 ( -4.369 -2.418 0.000) 4.994 3.068 ( 1.265 -0.776 0.000) 1.485 3.176 ( 2.378 1.862 0.000) 3.021 3.241 ( -0.697 -0.516 0.000) 0.867 3.250 ( -0.904 -0.790 0.000) 1.200 3.388 ( -3.650 0.396 0.000) 3.672 3.393 ( -0.887 3.083 0.000) 3.208 3.399 ( 2.901 0.248 0.000) 2.911 3.402 ( 4.523 -1.150 0.000) 4.667 3.467 ( 1.903 -3.291 0.000) 3.802 3.547 ( -0.351 -0.010 0.000) 0.351 3.589 ( -2.729 2.970 0.000) 4.033 3.624 ( -1.968 0.453 0.000) 2.019 3.640 ( 1.148 -0.949 0.000) 1.490 3.654 ( 0.998 -0.868 0.000) 1.322 3.675 ( -0.587 0.054 0.000) 0.589 3.863 ( -0.882 0.824 0.000) 1.207 3.891 ( -1.584 -0.532 0.000) 1.671 3.912 ( -0.983 -1.277 0.000) 1.611 3.916 ( -3.719 -3.372 0.000) 5.020 4.098 ( 5.984 2.170 0.000) 6.365 4.113 ( -2.379 0.944 0.000) 2.560 4.167 ( -0.702 0.836 0.000) 1.092 4.193 ( -0.510 -2.516 0.000) 2.567 4.235 ( 0.213 0.667 0.000) 0.700 4.259 ( 0.971 -0.282 0.000) 1.011 4.335 ( 1.843 -1.256 0.000) 2.230 4.387 ( 3.829 4.868 0.000) 6.194 4.418 ( 1.165 0.720 0.000) 1.370 4.441 ( -2.850 -1.658 0.000) 3.297 4.656 ( -0.579 -0.369 0.000) 0.686 4.665 ( -1.125 -0.637 0.000) 1.293 4.712 ( -0.355 0.168 0.000) 0.392 4.744 ( 1.335 0.617 0.000) 1.470 4.781 ( -0.211 -0.242 0.000) 0.322 4.800 ( -0.741 -0.808 0.000) 1.096 4.829 ( -0.457 -0.275 0.000) 0.533 4.834 ( -0.155 -0.158 0.000) 0.221 4.860 ( 0.944 0.847 0.000) 1.268 4.885 ( 1.456 0.735 0.000) 1.631 5.050 ( -0.252 -0.003 0.000) 0.252 5.074 ( -0.444 -0.265 0.000) 0.517 5.104 ( 1.028 0.822 0.000) 1.316 5.106 ( 0.543 0.007 0.000) 0.543 5.134 ( -0.186 -0.080 0.000) 0.203 5.157 ( -0.876 -0.501 0.000) 1.009 5.210 ( -2.532 -1.414 0.000) 2.900 5.235 ( -2.309 -1.329 0.000) 2.664 5.302 ( -0.277 -0.234 0.000) 0.363 5.317 ( 0.271 0.139 0.000) 0.304 5.378 ( -0.585 -0.560 0.000) 0.810 5.393 ( -0.011 0.014 0.000) 0.018 5.416 ( -0.325 0.036 0.000) 0.327 5.433 ( 0.956 0.522 0.000) 1.089 5.515 ( -1.101 -0.725 0.000) 1.318 5.518 ( -0.721 -0.299 0.000) 0.781 5.537 ( -0.842 0.052 0.000) 0.844 5.550 ( 0.241 -0.375 0.000) 0.445 6.373 ( -1.743 -0.901 0.000) 1.962 6.404 ( -0.387 -0.340 0.000) 0.515 6.490 ( -2.473 -1.460 0.000) 2.872 6.511 ( -1.740 -0.983 0.000) 1.998 6.604 ( -0.290 -0.042 0.000) 0.293 6.611 ( -0.391 -0.137 0.000) 0.414 6.634 ( 0.486 0.166 0.000) 0.514 6.639 ( 0.709 0.303 0.000) 0.771 6.952 ( -0.097 -0.132 0.000) 0.164 6.954 ( -0.232 -0.106 0.000) 0.254 6.968 ( 0.294 0.139 0.000) 0.325 6.971 ( 0.188 0.200 0.000) 0.275 7.066 ( -0.354 -0.204 0.000) 0.409 7.071 ( -0.125 -0.086 0.000) 0.152 7.313 ( -0.452 -0.264 0.000) 0.523 7.319 ( -0.144 -0.090 0.000) 0.170 7.405 ( 0.018 0.059 0.000) 0.061 7.436 ( -0.208 0.139 0.000) 0.250 7.441 ( 1.134 0.394 0.000) 1.200 7.480 ( 1.305 0.653 0.000) 1.459 7.564 ( -1.700 -0.956 0.000) 1.951 7.595 ( 0.060 0.073 0.000) 0.094 7.617 ( -0.062 -0.051 0.000) 0.080 7.659 ( 0.239 0.122 0.000) 0.268 7.691 ( -0.290 -0.142 0.000) 0.322 7.716 ( -3.126 -1.810 0.000) 3.613 7.789 ( -0.406 -0.271 0.000) 0.488 7.839 ( -0.247 0.072 0.000) 0.257 7.846 ( 0.844 0.140 0.000) 0.855 7.931 ( 0.083 -0.092 0.000) 0.125 7.939 ( -0.008 0.232 0.000) 0.233 7.967 ( -0.863 -0.312 0.000) 0.918 7.968 ( 0.858 0.295 0.000) 0.907 7.979 ( 0.789 0.571 0.000) 0.974 8.631 ( -1.162 -0.659 0.000) 1.336 8.632 ( -1.180 -0.662 0.000) 1.353 8.907 ( -0.390 -0.211 0.000) 0.443 8.914 ( -0.589 -0.344 0.000) 0.682 8.956 ( 0.731 0.296 0.000) 0.789 8.991 ( 0.805 1.023 0.000) 1.302 9.000 ( -0.494 -0.702 0.000) 0.858 9.027 ( -0.438 -0.681 0.000) 0.809 9.079 ( -0.398 -0.191 0.000) 0.441 9.095 ( 1.097 0.983 0.000) 1.473 9.119 ( 0.237 0.150 0.000) 0.281 9.139 ( -0.332 -0.282 0.000) 0.436 9.158 ( 0.407 0.882 0.000) 0.971 9.197 ( 1.048 -0.030 0.000) 1.048 9.206 ( 0.967 0.556 0.000) 1.115 9.241 ( 1.123 0.685 0.000) 1.315 9.283 ( 1.527 0.750 0.000) 1.701 9.358 ( 0.945 0.533 0.000) 1.086 9.389 ( 1.238 0.718 0.000) 1.431 9.398 ( 1.148 0.599 0.000) 1.295 9.488 ( 4.411 2.758 0.000) 5.202 9.600 ( 1.366 0.803 0.000) 1.585 10.176 ( -3.037 -1.757 0.000) 3.509 10.202 ( -2.279 -1.324 0.000) 2.635 10.716 ( 0.011 0.050 0.000) 0.051 10.748 ( 0.671 0.305 0.000) 0.737 10.811 ( -0.314 -0.116 0.000) 0.335 10.833 ( 0.202 0.094 0.000) 0.223 10.846 ( 0.008 0.081 0.000) 0.082 10.902 ( -0.357 -0.318 0.000) 0.478 10.950 ( 0.139 -0.454 0.000) 0.475 10.954 ( -0.094 0.519 0.000) 0.528 11.090 ( 1.506 0.864 0.000) 1.737 11.217 ( -2.503 -1.443 0.000) 2.889 11.330 ( 0.021 -0.004 0.000) 0.021 11.400 ( -1.521 -0.874 0.000) 1.755 15.495 ( 0.023 0.015 0.000) 0.027 15.498 ( 0.028 0.019 0.000) 0.034 15.502 ( 0.135 0.066 0.000) 0.150 15.504 ( 0.100 0.065 0.000) 0.119 21.128 ( 0.129 0.075 0.000) 0.149 21.150 ( -0.563 -0.325 0.000) 0.650 ======================= Grid point 3 (4/16) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 0.000 0.000 0.000) 0.000 0.570 ( -0.000 -0.000 0.000) 0.000 0.601 ( 0.000 0.000 0.000) 0.000 0.658 ( -0.000 -0.000 0.000) 0.000 0.905 ( 0.000 0.000 0.000) 0.000 0.946 ( -0.000 -0.000 0.000) 0.000 0.992 ( 0.000 0.000 0.000) 0.000 1.036 ( 0.000 0.000 0.000) 0.000 1.136 ( -0.000 -0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.235 ( 0.000 0.000 0.000) 0.000 1.250 ( 0.000 0.000 0.000) 0.000 1.965 ( 0.000 0.000 0.000) 0.000 1.983 ( 0.000 0.000 0.000) 0.000 1.999 ( -0.000 0.000 0.000) 0.000 2.025 ( 0.000 0.000 0.000) 0.000 2.045 ( 0.000 0.000 0.000) 0.000 2.289 ( 0.000 0.000 0.000) 0.000 2.689 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 2.933 ( 0.000 0.000 0.000) 0.000 3.005 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 -0.000 0.000) 0.000 3.212 ( 0.000 0.000 0.000) 0.000 3.231 ( 0.000 0.000 0.000) 0.000 3.238 ( 0.000 0.000 0.000) 0.000 3.347 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 3.468 ( 0.000 0.000 0.000) 0.000 3.472 ( 0.000 0.000 0.000) 0.000 3.542 ( 0.000 0.000 0.000) 0.000 3.569 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 0.000) 0.000 3.650 ( 0.000 0.000 0.000) 0.000 3.656 ( 0.000 0.000 0.000) 0.000 3.670 ( 0.000 0.000 0.000) 0.000 3.836 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 3.874 ( 0.000 0.000 0.000) 0.000 3.893 ( 0.000 0.000 0.000) 0.000 4.087 ( 0.000 0.000 0.000) 0.000 4.156 ( 0.000 0.000 0.000) 0.000 4.176 ( 0.000 0.000 0.000) 0.000 4.222 ( 0.000 0.000 0.000) 0.000 4.236 ( 0.000 0.000 0.000) 0.000 4.270 ( 0.000 -0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.459 ( 0.000 0.000 0.000) 0.000 4.463 ( 0.000 0.000 0.000) 0.000 4.648 ( 0.000 -0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.708 ( 0.000 0.000 0.000) 0.000 4.760 ( 0.000 0.000 0.000) 0.000 4.762 ( 0.000 0.000 0.000) 0.000 4.794 ( 0.000 0.000 0.000) 0.000 4.819 ( 0.000 0.000 0.000) 0.000 4.826 ( 0.000 0.000 0.000) 0.000 4.883 ( 0.000 0.000 0.000) 0.000 4.908 ( 0.000 0.000 0.000) 0.000 5.048 ( 0.000 0.000 0.000) 0.000 5.068 ( 0.000 0.000 0.000) 0.000 5.110 ( 0.000 0.000 0.000) 0.000 5.121 ( 0.000 0.000 0.000) 0.000 5.134 ( 0.000 0.000 0.000) 0.000 5.143 ( 0.000 0.000 0.000) 0.000 5.174 ( 0.000 0.000 0.000) 0.000 5.203 ( 0.000 0.000 0.000) 0.000 5.298 ( 0.000 0.000 0.000) 0.000 5.322 ( 0.000 0.000 0.000) 0.000 5.368 ( 0.000 0.000 0.000) 0.000 5.394 ( -0.000 0.000 0.000) 0.000 5.410 ( 0.000 0.000 0.000) 0.000 5.446 ( 0.000 0.000 0.000) 0.000 5.496 ( 0.000 0.000 0.000) 0.000 5.512 ( 0.000 0.000 0.000) 0.000 5.527 ( 0.000 0.000 0.000) 0.000 5.552 ( 0.000 0.000 0.000) 0.000 6.350 ( 0.000 0.000 0.000) 0.000 6.398 ( 0.000 0.000 0.000) 0.000 6.455 ( 0.000 0.000 0.000) 0.000 6.489 ( 0.000 0.000 0.000) 0.000 6.601 ( 0.000 0.000 0.000) 0.000 6.605 ( 0.000 0.000 0.000) 0.000 6.641 ( 0.000 0.000 0.000) 0.000 6.648 ( 0.000 0.000 0.000) 0.000 6.950 ( 0.000 0.000 0.000) 0.000 6.951 ( 0.000 -0.000 0.000) 0.000 6.972 ( 0.000 0.000 0.000) 0.000 6.974 ( 0.000 0.000 0.000) 0.000 7.061 ( 0.000 0.000 0.000) 0.000 7.070 ( 0.000 0.000 0.000) 0.000 7.307 ( 0.000 0.000 0.000) 0.000 7.317 ( 0.000 0.000 0.000) 0.000 7.405 ( 0.000 0.000 0.000) 0.000 7.434 ( 0.000 0.000 0.000) 0.000 7.457 ( 0.000 0.000 0.000) 0.000 7.500 ( 0.000 0.000 0.000) 0.000 7.538 ( 0.000 0.000 0.000) 0.000 7.597 ( 0.000 -0.000 0.000) 0.000 7.617 ( 0.000 0.000 0.000) 0.000 7.663 ( 0.000 0.000 0.000) 0.000 7.670 ( 0.000 0.000 0.000) 0.000 7.687 ( 0.000 0.000 0.000) 0.000 7.783 ( 0.000 0.000 0.000) 0.000 7.834 ( 0.000 0.000 0.000) 0.000 7.856 ( 0.000 0.000 0.000) 0.000 7.931 ( 0.000 0.000 0.000) 0.000 7.940 ( 0.000 0.000 0.000) 0.000 7.957 ( 0.000 0.000 0.000) 0.000 7.978 ( 0.000 0.000 0.000) 0.000 7.989 ( 0.000 0.000 0.000) 0.000 8.616 ( 0.000 0.000 0.000) 0.000 8.617 ( 0.000 0.000 0.000) 0.000 8.901 ( 0.000 0.000 0.000) 0.000 8.906 ( -0.000 -0.000 0.000) 0.000 8.964 ( 0.000 0.000 0.000) 0.000 8.990 ( 0.000 0.000 0.000) 0.000 9.007 ( 0.000 -0.000 0.000) 0.000 9.020 ( 0.000 0.000 0.000) 0.000 9.075 ( 0.000 0.000 0.000) 0.000 9.113 ( 0.000 0.000 0.000) 0.000 9.122 ( 0.000 -0.000 0.000) 0.000 9.134 ( 0.000 0.000 0.000) 0.000 9.167 ( 0.000 0.000 0.000) 0.000 9.206 ( 0.000 0.000 0.000) 0.000 9.219 ( 0.000 0.000 0.000) 0.000 9.255 ( 0.000 0.000 0.000) 0.000 9.303 ( 0.000 0.000 0.000) 0.000 9.371 ( 0.000 0.000 0.000) 0.000 9.405 ( 0.000 0.000 0.000) 0.000 9.413 ( 0.000 0.000 0.000) 0.000 9.553 ( 0.000 0.000 0.000) 0.000 9.621 ( 0.000 0.000 0.000) 0.000 10.131 ( 0.000 0.000 0.000) 0.000 10.170 ( 0.000 0.000 0.000) 0.000 10.717 ( 0.000 0.000 0.000) 0.000 10.756 ( 0.000 0.000 0.000) 0.000 10.808 ( 0.000 0.000 0.000) 0.000 10.836 ( -0.000 0.000 0.000) 0.000 10.847 ( 0.000 0.000 0.000) 0.000 10.897 ( 0.000 0.000 0.000) 0.000 10.948 ( 0.000 0.000 0.000) 0.000 10.956 ( 0.000 -0.000 0.000) 0.000 11.119 ( 0.000 0.000 0.000) 0.000 11.174 ( 0.000 0.000 0.000) 0.000 11.335 ( 0.000 0.000 0.000) 0.000 11.376 ( 0.000 0.000 0.000) 0.000 15.495 ( 0.000 0.000 0.000) 0.000 15.498 ( 0.000 0.000 0.000) 0.000 15.504 ( 0.000 0.000 0.000) 0.000 15.506 ( 0.000 0.000 0.000) 0.000 21.131 ( 0.000 0.000 0.000) 0.000 21.141 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/16) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 4.673 8.862 0.000) 10.018 0.512 ( 6.457 11.440 0.000) 13.136 0.596 ( 1.219 7.831 0.000) 7.926 0.702 ( -1.463 -2.638 0.000) 3.016 0.756 ( 10.349 6.912 0.000) 12.445 0.832 ( 2.275 9.663 0.000) 9.927 0.844 ( 5.207 8.360 0.000) 9.849 0.957 ( 1.398 1.887 0.000) 2.348 1.049 ( 3.809 7.512 0.000) 8.423 1.080 ( 2.337 3.444 0.000) 4.162 1.136 ( 3.382 5.814 0.000) 6.726 1.235 ( -1.807 -2.434 0.000) 3.032 1.911 ( 1.370 2.286 0.000) 2.665 1.945 ( 1.801 3.017 0.000) 3.513 2.005 ( -0.432 -0.626 0.000) 0.760 2.024 ( 0.254 0.472 0.000) 0.536 2.116 ( 2.701 3.363 0.000) 4.314 2.179 ( -3.426 -4.492 0.000) 5.649 2.698 ( 0.905 0.491 0.000) 1.030 2.901 ( -5.005 -0.268 0.000) 5.012 2.920 ( -0.313 -0.352 0.000) 0.471 2.947 ( 5.023 -1.108 0.000) 5.144 3.064 ( -1.175 0.147 0.000) 1.184 3.080 ( -3.553 -3.392 0.000) 4.913 3.099 ( 2.405 0.705 0.000) 2.506 3.243 ( -0.443 -0.767 0.000) 0.886 3.295 ( -3.565 0.545 0.000) 3.606 3.305 ( 2.904 -1.581 0.000) 3.306 3.378 ( -0.697 -0.358 0.000) 0.784 3.404 ( 1.602 0.256 0.000) 1.622 3.423 ( 0.639 1.704 0.000) 1.820 3.475 ( -3.723 -0.099 0.000) 3.724 3.558 ( -0.544 0.004 0.000) 0.544 3.579 ( 3.225 -1.179 0.000) 3.434 3.624 ( 0.581 -0.810 0.000) 0.997 3.649 ( -0.500 0.574 0.000) 0.761 3.662 ( -1.029 0.516 0.000) 1.151 3.676 ( 0.413 -0.463 0.000) 0.621 3.853 ( -0.104 -1.102 0.000) 1.107 3.896 ( -1.010 -2.210 0.000) 2.430 3.917 ( -1.515 -1.674 0.000) 2.258 4.004 ( 4.342 -0.945 0.000) 4.444 4.008 ( -4.756 1.964 0.000) 5.146 4.137 ( 1.966 -0.535 0.000) 2.038 4.174 ( 0.337 -0.310 0.000) 0.458 4.235 ( -3.655 -0.147 0.000) 3.658 4.238 ( 1.309 0.944 0.000) 1.613 4.251 ( -0.318 1.131 0.000) 1.175 4.273 ( 1.364 2.097 0.000) 2.502 4.369 ( 2.913 2.502 0.000) 3.840 4.401 ( 1.433 2.639 0.000) 3.003 4.467 ( -1.855 -3.381 0.000) 3.856 4.663 ( -0.483 -0.848 0.000) 0.976 4.676 ( -0.583 -1.123 0.000) 1.266 4.711 ( 0.078 -0.486 0.000) 0.492 4.729 ( 0.432 1.144 0.000) 1.223 4.783 ( 0.459 0.882 0.000) 0.995 4.807 ( -0.750 -0.720 0.000) 1.040 4.835 ( 0.755 1.465 0.000) 1.648 4.844 ( 1.190 2.399 0.000) 2.678 4.853 ( -0.414 -1.282 0.000) 1.347 4.866 ( -0.482 -0.896 0.000) 1.017 5.050 ( -0.134 -0.434 0.000) 0.455 5.069 ( -0.615 -1.078 0.000) 1.241 5.096 ( 0.662 1.223 0.000) 1.391 5.110 ( 0.440 0.821 0.000) 0.931 5.136 ( -0.149 -0.296 0.000) 0.331 5.163 ( -0.479 -0.824 0.000) 0.953 5.235 ( -1.166 -2.134 0.000) 2.432 5.251 ( -1.413 -2.380 0.000) 2.768 5.302 ( -0.506 -0.757 0.000) 0.910 5.311 ( -0.029 -0.059 0.000) 0.066 5.387 ( -0.558 0.102 0.000) 0.567 5.393 ( 0.135 -0.573 0.000) 0.589 5.419 ( 0.793 0.503 0.000) 0.939 5.422 ( -0.161 0.341 0.000) 0.377 5.520 ( -0.663 -0.839 0.000) 1.069 5.523 ( -0.634 -1.310 0.000) 1.456 5.538 ( 0.237 -0.508 0.000) 0.560 5.554 ( -0.539 -0.194 0.000) 0.572 6.389 ( -0.811 -1.724 0.000) 1.906 6.403 ( -0.568 -0.644 0.000) 0.859 6.510 ( -1.526 -2.549 0.000) 2.970 6.520 ( -1.334 -2.392 0.000) 2.739 6.609 ( 0.113 -0.041 0.000) 0.120 6.615 ( 0.149 -0.060 0.000) 0.161 6.629 ( -0.116 0.186 0.000) 0.219 6.632 ( 0.236 0.588 0.000) 0.633 6.952 ( -0.165 -0.159 0.000) 0.229 6.957 ( -0.050 -0.182 0.000) 0.189 6.966 ( 0.062 0.351 0.000) 0.356 6.968 ( 0.247 0.137 0.000) 0.283 7.069 ( -0.194 -0.341 0.000) 0.392 7.072 ( -0.126 -0.196 0.000) 0.233 7.318 ( -0.279 -0.497 0.000) 0.570 7.319 ( -0.115 -0.169 0.000) 0.204 7.406 ( 0.163 0.199 0.000) 0.257 7.430 ( 0.371 0.586 0.000) 0.694 7.441 ( 0.215 0.403 0.000) 0.457 7.468 ( 0.476 0.995 0.000) 1.103 7.575 ( -0.785 -1.392 0.000) 1.598 7.596 ( -0.185 -0.359 0.000) 0.404 7.618 ( -0.073 -0.110 0.000) 0.132 7.658 ( 0.151 0.283 0.000) 0.321 7.693 ( -0.158 -0.309 0.000) 0.347 7.738 ( -1.948 -3.364 0.000) 3.887 7.793 ( -0.282 -0.437 0.000) 0.519 7.833 ( 0.045 -0.100 0.000) 0.110 7.843 ( 0.051 0.466 0.000) 0.468 7.933 ( -0.175 0.198 0.000) 0.264 7.937 ( 0.381 -0.054 0.000) 0.385 7.962 ( 0.304 0.924 0.000) 0.973 7.973 ( 0.714 1.034 0.000) 1.256 7.974 ( -0.305 -0.805 0.000) 0.861 8.639 ( -0.796 -1.402 0.000) 1.613 8.640 ( -0.809 -1.429 0.000) 1.643 8.910 ( -0.239 -0.409 0.000) 0.474 8.915 ( -0.368 -0.694 0.000) 0.786 8.954 ( 0.369 0.970 0.000) 1.038 8.980 ( 0.809 0.909 0.000) 1.217 9.014 ( -0.301 -0.268 0.000) 0.403 9.036 ( -0.551 -0.194 0.000) 0.584 9.083 ( 0.859 0.916 0.000) 1.256 9.085 ( -0.164 -0.356 0.000) 0.392 9.110 ( -0.183 -0.294 0.000) 0.346 9.142 ( 0.626 0.050 0.000) 0.628 9.153 ( 0.124 0.357 0.000) 0.378 9.192 ( 0.438 0.723 0.000) 0.846 9.193 ( 0.140 1.120 0.000) 1.128 9.233 ( 0.805 1.341 0.000) 1.564 9.271 ( 0.824 1.627 0.000) 1.824 9.363 ( 1.082 1.812 0.000) 2.110 9.381 ( 0.911 1.574 0.000) 1.819 9.391 ( 0.740 1.672 0.000) 1.829 9.453 ( 2.830 4.360 0.000) 5.198 9.590 ( 0.778 1.330 0.000) 1.541 10.197 ( -1.775 -3.070 0.000) 3.546 10.216 ( -1.545 -2.664 0.000) 3.080 10.717 ( 0.109 0.112 0.000) 0.156 10.742 ( 0.374 0.773 0.000) 0.859 10.808 ( -0.431 -0.817 0.000) 0.924 10.838 ( 0.372 0.661 0.000) 0.759 10.848 ( 0.159 0.146 0.000) 0.216 10.905 ( -0.386 -0.456 0.000) 0.597 10.935 ( -0.382 -0.598 0.000) 0.710 10.966 ( 0.429 0.589 0.000) 0.728 11.079 ( 0.761 1.326 0.000) 1.529 11.233 ( -1.475 -2.557 0.000) 2.952 11.331 ( -0.148 -0.232 0.000) 0.275 11.410 ( -0.908 -1.577 0.000) 1.820 15.495 ( 0.045 0.075 0.000) 0.088 15.498 ( 0.039 0.057 0.000) 0.069 15.501 ( 0.057 0.127 0.000) 0.139 15.503 ( 0.052 0.074 0.000) 0.091 21.127 ( 0.061 0.105 0.000) 0.121 21.153 ( -0.362 -0.627 0.000) 0.724 ======================= Grid point 9 (6/16) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 3.817 4.148 0.000) 5.637 0.629 ( -2.542 -2.433 0.000) 3.519 0.660 ( -2.366 12.026 0.000) 12.256 0.732 ( 0.263 8.737 0.000) 8.741 0.943 ( 2.996 0.626 0.000) 3.061 0.977 ( -2.395 6.592 0.000) 7.014 0.989 ( 6.075 5.291 0.000) 8.056 1.018 ( 1.860 5.288 0.000) 5.606 1.120 ( 0.358 -1.828 0.000) 1.862 1.159 ( -0.034 -6.167 0.000) 6.167 1.175 ( 4.310 0.135 0.000) 4.312 1.225 ( 2.316 -0.111 0.000) 2.319 1.960 ( 1.190 1.473 0.000) 1.893 1.987 ( -0.039 0.357 0.000) 0.359 1.993 ( 0.118 -0.508 0.000) 0.522 2.042 ( 0.097 1.934 0.000) 1.936 2.086 ( -3.445 0.895 0.000) 3.559 2.203 ( 4.789 -2.647 0.000) 5.472 2.715 ( 0.237 -0.695 0.000) 0.734 2.800 ( -5.316 4.750 0.000) 7.129 2.923 ( 0.494 1.033 0.000) 1.145 2.980 ( -4.451 0.283 0.000) 4.460 3.024 ( -1.916 -0.065 0.000) 1.917 3.032 ( 3.870 -2.463 0.000) 4.587 3.131 ( 3.490 -5.448 0.000) 6.470 3.235 ( 0.009 0.120 0.000) 0.121 3.251 ( -1.635 0.603 0.000) 1.742 3.335 ( 2.767 -3.446 0.000) 4.419 3.388 ( -1.317 -0.254 0.000) 1.341 3.406 ( 0.906 0.348 0.000) 0.971 3.455 ( 0.887 1.395 0.000) 1.653 3.458 ( 1.410 2.797 0.000) 3.133 3.554 ( -0.678 0.490 0.000) 0.837 3.611 ( 0.652 -1.381 0.000) 1.527 3.623 ( -0.834 -0.014 0.000) 0.834 3.631 ( -1.096 -0.389 0.000) 1.163 3.646 ( 0.165 -0.371 0.000) 0.406 3.672 ( -0.288 -0.273 0.000) 0.397 3.851 ( 0.520 -0.119 0.000) 0.534 3.869 ( 0.274 -1.108 0.000) 1.141 3.880 ( -0.735 -1.237 0.000) 1.439 3.917 ( -4.828 2.485 0.000) 5.430 4.086 ( 4.469 -2.603 0.000) 5.172 4.146 ( -1.542 -1.003 0.000) 1.840 4.187 ( -1.987 4.337 0.000) 4.771 4.194 ( 0.790 0.649 0.000) 1.023 4.231 ( -0.237 -0.979 0.000) 1.007 4.303 ( 1.508 4.118 0.000) 4.385 4.312 ( 2.298 -0.963 0.000) 2.492 4.386 ( -3.909 -1.561 0.000) 4.209 4.443 ( 1.978 0.387 0.000) 2.015 4.444 ( 1.268 0.071 0.000) 1.270 4.650 ( 0.010 -0.099 0.000) 0.100 4.655 ( -0.655 -0.292 0.000) 0.717 4.706 ( -0.003 -0.728 0.000) 0.728 4.746 ( 0.800 -0.390 0.000) 0.890 4.781 ( -1.278 0.588 0.000) 1.406 4.793 ( 0.189 0.082 0.000) 0.206 4.828 ( -0.796 0.366 0.000) 0.876 4.847 ( -1.215 1.141 0.000) 1.667 4.873 ( 1.091 -0.092 0.000) 1.095 4.886 ( 1.593 -0.394 0.000) 1.641 5.042 ( 0.018 -0.734 0.000) 0.735 5.053 ( 0.228 -1.106 0.000) 1.129 5.111 ( 0.178 0.281 0.000) 0.333 5.128 ( 0.168 1.041 0.000) 1.054 5.134 ( 0.030 0.093 0.000) 0.098 5.148 ( -0.448 -0.298 0.000) 0.538 5.195 ( -1.542 0.001 0.000) 1.542 5.209 ( -0.825 -0.915 0.000) 1.232 5.288 ( 0.147 -0.997 0.000) 1.007 5.309 ( 0.432 -0.786 0.000) 0.897 5.375 ( -0.488 0.161 0.000) 0.514 5.398 ( 0.208 0.593 0.000) 0.629 5.414 ( -0.558 -0.212 0.000) 0.597 5.438 ( 0.661 -0.116 0.000) 0.672 5.489 ( -0.332 -1.376 0.000) 1.416 5.516 ( -0.237 0.321 0.000) 0.399 5.536 ( -0.342 -0.110 0.000) 0.359 5.543 ( 0.169 -0.470 0.000) 0.500 6.360 ( -0.928 -0.230 0.000) 0.956 6.389 ( 0.142 -1.001 0.000) 1.011 6.462 ( -1.094 -0.847 0.000) 1.384 6.483 ( -0.283 -1.451 0.000) 1.479 6.610 ( -0.282 0.518 0.000) 0.590 6.612 ( -0.497 0.370 0.000) 0.620 6.634 ( 0.470 -0.245 0.000) 0.530 6.640 ( 0.447 -0.280 0.000) 0.527 6.949 ( 0.012 -0.114 0.000) 0.114 6.951 ( -0.162 -0.157 0.000) 0.226 6.971 ( 0.152 0.018 0.000) 0.154 6.972 ( 0.070 0.041 0.000) 0.081 7.064 ( -0.179 0.111 0.000) 0.211 7.070 ( 0.006 -0.028 0.000) 0.028 7.310 ( -0.227 0.015 0.000) 0.228 7.316 ( 0.009 -0.153 0.000) 0.153 7.411 ( -0.146 0.513 0.000) 0.533 7.434 ( 0.053 -0.247 0.000) 0.253 7.455 ( 0.309 0.684 0.000) 0.751 7.485 ( 0.832 -0.320 0.000) 0.891 7.542 ( -0.725 -0.927 0.000) 1.177 7.601 ( 0.072 0.428 0.000) 0.434 7.615 ( 0.041 -0.121 0.000) 0.128 7.666 ( 0.095 0.543 0.000) 0.551 7.675 ( -1.261 -1.679 0.000) 2.100 7.687 ( -0.133 -0.274 0.000) 0.305 7.784 ( -0.223 -0.100 0.000) 0.245 7.820 ( 0.219 -1.446 0.000) 1.462 7.855 ( 0.218 0.493 0.000) 0.539 7.933 ( -0.044 0.219 0.000) 0.223 7.941 ( 0.037 -0.072 0.000) 0.080 7.963 ( -0.357 -0.054 0.000) 0.361 7.975 ( 0.299 0.277 0.000) 0.407 7.990 ( 0.227 0.439 0.000) 0.494 8.616 ( -0.361 -0.589 0.000) 0.690 8.617 ( -0.357 -0.619 0.000) 0.714 8.902 ( -0.054 -0.274 0.000) 0.280 8.903 ( -0.230 -0.400 0.000) 0.462 8.968 ( 0.123 0.652 0.000) 0.663 8.988 ( -0.010 -0.402 0.000) 0.402 9.017 ( -0.280 1.129 0.000) 1.163 9.031 ( -0.334 0.913 0.000) 0.973 9.081 ( -0.292 0.309 0.000) 0.425 9.103 ( 0.545 -0.047 0.000) 0.547 9.105 ( 0.365 -0.807 0.000) 0.886 9.153 ( 0.912 -1.123 0.000) 1.447 9.159 ( -0.629 1.475 0.000) 1.603 9.202 ( 0.137 0.306 0.000) 0.335 9.207 ( 0.785 -0.389 0.000) 0.877 9.254 ( 0.332 0.417 0.000) 0.533 9.296 ( 0.582 0.480 0.000) 0.754 9.394 ( -0.379 2.281 0.000) 2.312 9.405 ( 0.345 0.594 0.000) 0.687 9.420 ( 0.378 1.147 0.000) 1.208 9.538 ( 1.998 1.547 0.000) 2.527 9.617 ( 0.641 0.662 0.000) 0.921 10.138 ( -1.362 -1.335 0.000) 1.907 10.164 ( -0.708 -1.982 0.000) 2.105 10.720 ( -0.074 0.268 0.000) 0.278 10.755 ( 0.251 0.408 0.000) 0.479 10.792 ( 0.105 -1.238 0.000) 1.243 10.850 ( -0.134 0.972 0.000) 0.981 10.852 ( -0.103 0.354 0.000) 0.369 10.897 ( -0.113 -0.093 0.000) 0.146 10.925 ( 0.325 -1.231 0.000) 1.274 10.976 ( -0.231 0.837 0.000) 0.869 11.113 ( 1.115 1.242 0.000) 1.669 11.179 ( -1.402 -1.876 0.000) 2.342 11.334 ( 0.314 0.455 0.000) 0.553 11.376 ( -0.775 -1.277 0.000) 1.494 15.497 ( -0.041 0.146 0.000) 0.151 15.499 ( -0.004 0.110 0.000) 0.110 15.503 ( 0.067 -0.041 0.000) 0.079 15.505 ( 0.071 -0.052 0.000) 0.088 21.130 ( 0.115 0.158 0.000) 0.196 21.142 ( -0.249 -0.370 0.000) 0.447 ======================= Grid point 10 (7/16) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( -5.240 -1.568 0.000) 5.470 0.627 ( 3.427 1.188 0.000) 3.627 0.678 ( -8.869 8.077 0.000) 11.996 0.748 ( -6.507 5.638 0.000) 8.610 0.874 ( -5.573 -3.994 0.000) 6.857 0.960 ( -5.419 4.736 0.000) 7.197 1.028 ( -5.829 -2.958 0.000) 6.537 1.031 ( -4.964 1.757 0.000) 5.266 1.107 ( 1.754 -0.680 0.000) 1.881 1.172 ( 5.540 -3.203 0.000) 6.400 1.182 ( -2.089 -3.821 0.000) 4.354 1.220 ( -1.064 -1.906 0.000) 2.183 1.959 ( -1.878 -0.251 0.000) 1.895 1.984 ( -0.556 0.160 0.000) 0.578 1.995 ( 0.507 -0.237 0.000) 0.559 2.044 ( -1.603 0.789 0.000) 1.787 2.081 ( 0.538 3.203 0.000) 3.248 2.210 ( 0.391 -5.308 0.000) 5.323 2.700 ( -0.595 0.714 0.000) 0.929 2.825 ( 0.169 6.350 0.000) 6.352 2.927 ( -1.182 -0.289 0.000) 1.217 2.976 ( 2.132 4.377 0.000) 4.868 2.978 ( -1.036 -1.807 0.000) 2.083 3.066 ( 1.540 -1.687 0.000) 2.284 3.128 ( 2.651 -5.691 0.000) 6.278 3.236 ( 0.008 -0.077 0.000) 0.077 3.255 ( 0.507 2.070 0.000) 2.131 3.330 ( 1.245 -4.260 0.000) 4.439 3.360 ( -0.682 1.139 0.000) 1.328 3.442 ( 0.463 -1.020 0.000) 1.120 3.461 ( -1.192 -0.433 0.000) 1.268 3.477 ( -1.041 -0.717 0.000) 1.264 3.545 ( 0.175 0.992 0.000) 1.007 3.588 ( -1.966 0.769 0.000) 2.111 3.610 ( -0.452 0.942 0.000) 1.044 3.637 ( 1.793 -0.203 0.000) 1.804 3.654 ( 0.898 -0.327 0.000) 0.956 3.671 ( 0.186 0.141 0.000) 0.233 3.840 ( -0.734 0.316 0.000) 0.799 3.868 ( 0.625 -0.476 0.000) 0.786 3.883 ( 1.808 -0.354 0.000) 1.842 3.928 ( 0.781 4.458 0.000) 4.526 4.098 ( 0.937 -5.879 0.000) 5.953 4.121 ( -0.979 1.940 0.000) 2.173 4.183 ( -1.717 0.481 0.000) 1.783 4.211 ( -0.144 2.852 0.000) 2.856 4.231 ( 0.564 -0.253 0.000) 0.618 4.306 ( -3.838 0.603 0.000) 3.885 4.326 ( 0.673 -2.828 0.000) 2.907 4.383 ( 3.105 2.567 0.000) 4.029 4.427 ( -2.581 -1.082 0.000) 2.799 4.446 ( -0.526 -1.026 0.000) 1.153 4.650 ( 0.247 0.090 0.000) 0.263 4.657 ( 0.478 0.265 0.000) 0.547 4.701 ( 0.342 -0.273 0.000) 0.438 4.748 ( 0.058 -0.932 0.000) 0.934 4.783 ( 0.194 1.045 0.000) 1.063 4.797 ( 0.126 0.014 0.000) 0.127 4.830 ( 0.150 1.147 0.000) 1.156 4.845 ( -0.409 1.469 0.000) 1.525 4.868 ( -0.725 -1.150 0.000) 1.359 4.890 ( -0.320 -1.456 0.000) 1.491 5.041 ( 0.486 -0.297 0.000) 0.570 5.053 ( 0.899 -0.805 0.000) 1.207 5.111 ( -0.348 0.012 0.000) 0.349 5.129 ( -0.926 0.336 0.000) 0.985 5.134 ( -0.133 0.017 0.000) 0.134 5.147 ( 0.499 0.265 0.000) 0.565 5.194 ( 0.719 1.256 0.000) 1.447 5.209 ( 1.206 0.344 0.000) 1.254 5.289 ( 0.843 -0.641 0.000) 1.059 5.310 ( 0.484 -0.774 0.000) 0.913 5.376 ( 0.247 0.508 0.000) 0.565 5.399 ( -0.622 -0.021 0.000) 0.622 5.413 ( 0.322 0.516 0.000) 0.608 5.437 ( -0.223 -0.638 0.000) 0.676 5.488 ( 1.252 -0.350 0.000) 1.300 5.519 ( -0.129 0.520 0.000) 0.536 5.528 ( 0.112 -0.105 0.000) 0.153 5.548 ( 0.515 -0.225 0.000) 0.562 6.359 ( 0.590 0.665 0.000) 0.888 6.390 ( 0.876 -0.601 0.000) 1.063 6.463 ( 1.303 0.526 0.000) 1.405 6.483 ( 1.384 -0.485 0.000) 1.466 6.608 ( -0.363 0.552 0.000) 0.661 6.612 ( -0.163 0.528 0.000) 0.553 6.635 ( 0.066 -0.494 0.000) 0.498 6.641 ( 0.081 -0.526 0.000) 0.533 6.949 ( 0.128 -0.066 0.000) 0.144 6.952 ( 0.225 0.046 0.000) 0.230 6.971 ( -0.054 -0.117 0.000) 0.129 6.972 ( -0.162 -0.027 0.000) 0.164 7.064 ( -0.006 0.207 0.000) 0.207 7.070 ( 0.031 -0.020 0.000) 0.037 7.310 ( 0.103 0.202 0.000) 0.227 7.316 ( 0.133 -0.084 0.000) 0.157 7.411 ( -0.407 0.390 0.000) 0.564 7.433 ( 0.100 -0.127 0.000) 0.162 7.456 ( -0.659 0.018 0.000) 0.660 7.486 ( -0.064 -0.902 0.000) 0.905 7.541 ( 1.148 0.178 0.000) 1.162 7.600 ( -0.423 0.173 0.000) 0.457 7.616 ( 0.080 -0.103 0.000) 0.131 7.666 ( -0.510 0.185 0.000) 0.543 7.675 ( 2.088 0.251 0.000) 2.103 7.687 ( 0.289 -0.015 0.000) 0.290 7.784 ( 0.224 0.134 0.000) 0.261 7.820 ( 1.156 -0.914 0.000) 1.474 7.856 ( -0.460 0.019 0.000) 0.460 7.935 ( -0.047 0.202 0.000) 0.208 7.938 ( -0.133 -0.109 0.000) 0.172 7.962 ( 0.099 0.336 0.000) 0.350 7.976 ( -0.280 -0.156 0.000) 0.321 7.990 ( -0.554 0.047 0.000) 0.556 8.616 ( 0.683 0.020 0.000) 0.683 8.617 ( 0.700 0.006 0.000) 0.700 8.901 ( 0.300 -0.049 0.000) 0.304 8.904 ( 0.429 -0.047 0.000) 0.432 8.969 ( -0.556 0.229 0.000) 0.601 8.986 ( 0.178 -0.163 0.000) 0.241 9.017 ( -0.778 0.813 0.000) 1.125 9.035 ( -0.303 0.631 0.000) 0.700 9.080 ( -0.149 0.403 0.000) 0.430 9.101 ( -0.488 -0.364 0.000) 0.609 9.105 ( 0.527 -0.708 0.000) 0.883 9.149 ( 0.180 -1.247 0.000) 1.260 9.160 ( -0.919 1.279 0.000) 1.575 9.205 ( 0.003 -0.137 0.000) 0.137 9.207 ( -0.057 -0.891 0.000) 0.893 9.254 ( -0.550 -0.069 0.000) 0.554 9.297 ( -0.618 -0.300 0.000) 0.687 9.393 ( -1.782 1.401 0.000) 2.267 9.405 ( -0.689 -0.001 0.000) 0.689 9.421 ( -1.137 0.333 0.000) 1.185 9.537 ( -2.475 -0.944 0.000) 2.649 9.617 ( -0.903 -0.218 0.000) 0.929 10.138 ( 1.840 0.510 0.000) 1.909 10.164 ( 2.076 -0.380 0.000) 2.111 10.720 ( -0.228 0.205 0.000) 0.306 10.756 ( -0.429 -0.026 0.000) 0.430 10.792 ( 0.994 -0.700 0.000) 1.216 10.850 ( -0.770 0.598 0.000) 0.975 10.851 ( -0.310 0.279 0.000) 0.417 10.898 ( 0.210 0.056 0.000) 0.218 10.924 ( 0.934 -0.940 0.000) 1.325 10.975 ( -0.663 0.645 0.000) 0.925 11.113 ( -1.631 -0.348 0.000) 1.668 11.179 ( 2.327 0.279 0.000) 2.343 11.334 ( -0.542 -0.051 0.000) 0.545 11.376 ( 1.494 0.035 0.000) 1.494 15.497 ( -0.107 0.109 0.000) 0.153 15.499 ( -0.093 0.054 0.000) 0.108 15.503 ( 0.009 -0.073 0.000) 0.073 15.505 ( 0.004 -0.090 0.000) 0.090 21.130 ( -0.195 -0.021 0.000) 0.196 21.142 ( 0.445 0.031 0.000) 0.447 ======================= Grid point 15 (8/16) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -0.563 -1.127 0.000) 1.260 0.590 ( 0.563 1.127 0.000) 1.260 0.893 ( -0.000 -0.000 0.000) 0.000 0.894 ( -1.111 -2.221 0.000) 2.483 0.894 ( 1.111 2.221 0.000) 2.484 1.012 ( -0.000 -0.000 0.000) 0.000 1.065 ( -0.697 -1.394 0.000) 1.558 1.065 ( 0.697 1.394 0.000) 1.558 1.086 ( -0.000 -0.000 0.000) 0.000 1.131 ( -0.151 -0.303 0.000) 0.338 1.131 ( 0.151 0.303 0.000) 0.338 1.188 ( -0.000 -0.000 0.000) 0.000 1.976 ( -0.000 -0.000 0.000) 0.000 1.989 ( -0.050 -0.100 0.000) 0.112 1.989 ( 0.050 0.100 0.000) 0.112 2.066 ( -0.000 -0.000 0.000) 0.000 2.132 ( -1.500 -3.000 0.000) 3.354 2.132 ( 1.500 3.000 0.000) 3.354 2.709 ( -0.000 -0.000 0.000) 0.000 2.935 ( -2.641 -5.282 0.000) 5.906 2.935 ( 2.641 5.282 0.000) 5.906 2.951 ( -0.000 -0.000 0.000) 0.000 3.014 ( -1.846 -3.693 0.000) 4.129 3.014 ( 1.846 3.693 0.000) 4.129 3.019 ( -0.000 -0.000 0.000) 0.000 3.236 ( -0.000 -0.000 0.000) 0.000 3.277 ( -0.767 -1.534 0.000) 1.715 3.277 ( 0.767 1.534 0.000) 1.715 3.397 ( -0.618 -1.235 0.000) 1.381 3.397 ( 0.618 1.235 0.000) 1.381 3.465 ( -0.000 -0.000 0.000) 0.000 3.537 ( -0.000 -0.000 0.000) 0.000 3.555 ( -0.251 -0.503 0.000) 0.562 3.555 ( 0.251 0.503 0.000) 0.562 3.624 ( -0.000 -0.000 0.000) 0.000 3.634 ( -0.388 -0.777 0.000) 0.868 3.634 ( 0.388 0.777 0.000) 0.868 3.667 ( -0.000 -0.000 0.000) 0.000 3.861 ( -0.156 -0.312 0.000) 0.349 3.861 ( 0.156 0.312 0.000) 0.349 3.861 ( -0.000 -0.000 0.000) 0.000 3.998 ( -2.166 -4.333 0.000) 4.844 3.998 ( 2.166 4.333 0.000) 4.844 4.136 ( -0.000 -0.000 0.000) 0.000 4.211 ( -0.475 -0.950 0.000) 1.062 4.211 ( 0.475 0.950 0.000) 1.062 4.272 ( -1.388 -2.776 0.000) 3.103 4.272 ( 1.388 2.776 0.000) 3.103 4.344 ( 0.000 -0.000 0.000) 0.000 4.413 ( -1.307 -2.613 0.000) 2.922 4.413 ( 1.307 2.613 0.000) 2.922 4.440 ( -0.000 -0.000 0.000) 0.000 4.652 ( -0.079 -0.158 0.000) 0.177 4.652 ( 0.079 0.158 0.000) 0.177 4.695 ( -0.000 -0.000 0.000) 0.000 4.737 ( -0.000 -0.000 0.000) 0.000 4.793 ( -0.137 -0.273 0.000) 0.306 4.793 ( 0.137 0.273 0.000) 0.306 4.852 ( -0.666 -1.332 0.000) 1.489 4.852 ( 0.666 1.332 0.000) 1.489 4.872 ( -0.490 -0.979 0.000) 1.095 4.872 ( 0.490 0.979 0.000) 1.095 5.036 ( -0.154 -0.309 0.000) 0.345 5.036 ( 0.154 0.309 0.000) 0.345 5.114 ( -0.000 -0.000 0.000) 0.000 5.140 ( -0.000 -0.000 0.000) 0.000 5.140 ( -0.188 -0.377 0.000) 0.421 5.140 ( 0.188 0.377 0.000) 0.421 5.199 ( -0.095 -0.189 0.000) 0.212 5.199 ( 0.095 0.189 0.000) 0.212 5.273 ( 0.000 -0.000 0.000) 0.000 5.296 ( -0.000 -0.000 0.000) 0.000 5.378 ( -0.000 -0.000 0.000) 0.000 5.410 ( -0.125 -0.251 0.000) 0.280 5.410 ( 0.125 0.251 0.000) 0.280 5.433 ( -0.000 -0.000 0.000) 0.000 5.473 ( -0.000 -0.000 0.000) 0.000 5.530 ( -0.209 -0.419 0.000) 0.468 5.530 ( 0.209 0.419 0.000) 0.468 5.532 ( 0.000 0.000 0.000) 0.000 6.367 ( -0.393 -0.787 0.000) 0.880 6.367 ( 0.393 0.787 0.000) 0.880 6.459 ( -0.252 -0.504 0.000) 0.564 6.459 ( 0.252 0.504 0.000) 0.564 6.620 ( 0.000 0.000 0.000) 0.000 6.626 ( -0.040 -0.080 0.000) 0.090 6.626 ( 0.040 0.080 0.000) 0.090 6.629 ( 0.000 0.000 0.000) 0.000 6.948 ( -0.043 -0.086 0.000) 0.097 6.948 ( 0.043 0.086 0.000) 0.097 6.970 ( -0.000 -0.000 0.000) 0.000 6.974 ( -0.000 -0.000 0.000) 0.000 7.068 ( -0.072 -0.144 0.000) 0.161 7.068 ( 0.072 0.144 0.000) 0.161 7.313 ( -0.078 -0.156 0.000) 0.175 7.313 ( 0.078 0.156 0.000) 0.175 7.425 ( -0.278 -0.555 0.000) 0.621 7.425 ( 0.278 0.555 0.000) 0.621 7.470 ( -0.368 -0.735 0.000) 0.822 7.470 ( 0.368 0.735 0.000) 0.822 7.531 ( -0.000 -0.000 0.000) 0.000 7.610 ( -0.178 -0.356 0.000) 0.398 7.610 ( 0.178 0.356 0.000) 0.398 7.656 ( -0.000 -0.000 0.000) 0.000 7.679 ( -0.233 -0.466 0.000) 0.521 7.679 ( 0.233 0.466 0.000) 0.521 7.791 ( -0.417 -0.834 0.000) 0.933 7.791 ( 0.417 0.834 0.000) 0.933 7.861 ( -0.000 -0.000 0.000) 0.000 7.938 ( -0.070 -0.140 0.000) 0.156 7.938 ( 0.070 0.140 0.000) 0.156 7.964 ( -0.000 -0.000 0.000) 0.000 7.978 ( -0.000 -0.000 0.000) 0.000 7.995 ( -0.000 -0.000 0.000) 0.000 8.610 ( -0.011 -0.022 0.000) 0.024 8.610 ( 0.011 0.022 0.000) 0.024 8.897 ( -0.000 -0.000 0.000) 0.000 8.900 ( -0.000 -0.000 0.000) 0.000 8.980 ( -0.194 -0.389 0.000) 0.434 8.980 ( 0.194 0.389 0.000) 0.434 9.037 ( -0.267 -0.534 0.000) 0.597 9.037 ( 0.267 0.534 0.000) 0.597 9.090 ( -0.264 -0.528 0.000) 0.591 9.090 ( 0.264 0.528 0.000) 0.591 9.120 ( -0.732 -1.463 0.000) 1.636 9.120 ( 0.732 1.463 0.000) 1.636 9.190 ( -0.551 -1.102 0.000) 1.232 9.190 ( 0.551 1.102 0.000) 1.232 9.205 ( -0.000 -0.000 0.000) 0.000 9.258 ( -0.000 -0.000 0.000) 0.000 9.302 ( -0.000 -0.000 0.000) 0.000 9.411 ( -0.000 -0.000 0.000) 0.000 9.429 ( -0.296 -0.592 0.000) 0.662 9.429 ( 0.296 0.592 0.000) 0.662 9.553 ( -0.000 -0.000 0.000) 0.000 9.625 ( 0.000 -0.000 0.000) 0.000 10.131 ( -0.348 -0.696 0.000) 0.778 10.131 ( 0.348 0.696 0.000) 0.778 10.724 ( -0.000 -0.000 0.000) 0.000 10.768 ( -0.398 -0.796 0.000) 0.890 10.768 ( 0.398 0.796 0.000) 0.890 10.857 ( -0.000 -0.000 0.000) 0.000 10.862 ( -0.000 -0.000 0.000) 0.000 10.903 ( -0.305 -0.610 0.000) 0.682 10.903 ( 0.305 0.610 0.000) 0.682 10.985 ( -0.000 -0.000 0.000) 0.000 11.142 ( -0.691 -1.382 0.000) 1.545 11.142 ( 0.691 1.382 0.000) 1.545 11.351 ( -0.466 -0.932 0.000) 1.042 11.351 ( 0.466 0.932 0.000) 1.042 15.499 ( -0.000 -0.000 0.000) 0.000 15.501 ( -0.006 -0.013 0.000) 0.014 15.501 ( 0.006 0.013 0.000) 0.014 15.503 ( -0.000 -0.000 0.000) 0.000 21.135 ( -0.118 -0.236 0.000) 0.264 21.135 ( 0.118 0.236 0.000) 0.264 ======================= Grid point 43 (9/16) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.226 ( -0.000 0.000 11.384) 11.384 0.226 ( 0.000 0.000 11.384) 11.384 0.417 ( -0.000 0.000 -9.081) 9.081 0.417 ( 0.000 0.000 -9.081) 9.081 0.439 ( 0.000 -0.000 21.718) 21.718 0.725 ( -0.000 0.000 7.585) 7.585 0.725 ( 0.000 0.000 7.585) 7.585 0.777 ( 0.000 -0.000 -13.570) 13.570 0.854 ( 0.000 0.000 -5.611) 5.611 0.854 ( 0.000 -0.000 -5.611) 5.611 1.027 ( -0.000 0.000 7.431) 7.431 1.189 ( 0.000 0.000 -8.669) 8.669 1.891 ( -0.000 -0.000 3.926) 3.926 1.891 ( 0.000 0.000 3.926) 3.926 1.974 ( 0.000 0.000 -4.255) 4.255 1.974 ( -0.000 0.000 -4.255) 4.255 2.152 ( -0.000 0.000 9.313) 9.313 2.332 ( 0.000 0.000 -8.474) 8.474 2.734 ( 0.000 0.000 5.604) 5.604 2.734 ( 0.000 0.000 5.604) 5.604 2.854 ( 0.000 0.000 -6.463) 6.463 2.854 ( 0.000 0.000 -6.463) 6.463 3.142 ( 0.000 0.000 5.040) 5.040 3.142 ( -0.000 0.000 5.040) 5.040 3.232 ( 0.000 0.000 -4.108) 4.108 3.232 ( -0.000 0.000 -4.108) 4.108 3.316 ( -0.000 0.000 7.193) 7.193 3.381 ( 0.000 0.000 1.059) 1.059 3.381 ( 0.000 0.000 1.059) 1.059 3.396 ( -0.000 0.000 -0.551) 0.551 3.396 ( 0.000 0.000 -0.551) 0.551 3.465 ( 0.000 0.000 -7.877) 7.877 3.576 ( -0.000 0.000 2.042) 2.042 3.576 ( 0.000 -0.000 2.042) 2.042 3.629 ( 0.000 0.000 -3.375) 3.375 3.629 ( -0.000 0.000 -3.375) 3.375 3.644 ( 0.000 0.000 1.332) 1.332 3.650 ( 0.000 0.000 0.360) 0.360 3.929 ( 0.000 -0.000 5.499) 5.499 3.929 ( 0.000 0.000 5.499) 5.499 4.004 ( -0.000 -0.000 4.073) 4.073 4.038 ( 0.000 0.000 -5.739) 5.739 4.038 ( 0.000 -0.000 -5.739) 5.739 4.107 ( 0.000 0.000 -6.173) 6.173 4.170 ( 0.000 0.000 1.905) 1.905 4.219 ( 0.000 0.000 -2.323) 2.323 4.232 ( -0.000 0.000 3.984) 3.984 4.232 ( 0.000 -0.000 3.984) 3.984 4.293 ( 0.000 0.000 -2.376) 2.376 4.293 ( 0.000 -0.000 -2.376) 2.376 4.403 ( 0.000 0.000 7.041) 7.041 4.515 ( -0.000 0.000 -4.684) 4.684 4.694 ( 0.000 0.000 0.705) 0.705 4.694 ( 0.000 -0.000 0.705) 0.705 4.708 ( -0.000 0.000 -0.690) 0.690 4.708 ( -0.000 -0.000 -0.690) 0.690 4.731 ( 0.000 0.000 0.739) 0.739 4.744 ( 0.000 0.000 -0.544) 0.544 4.825 ( 0.000 0.000 1.017) 1.017 4.847 ( 0.000 0.000 -1.135) 1.135 4.928 ( 0.000 0.000 0.930) 0.930 4.946 ( -0.000 0.000 -0.814) 0.814 5.067 ( 0.000 0.000 0.894) 0.894 5.067 ( 0.000 -0.000 0.894) 0.894 5.085 ( 0.000 -0.000 -0.913) 0.913 5.085 ( 0.000 0.000 -0.913) 0.913 5.159 ( 0.000 0.000 1.084) 1.084 5.179 ( 0.000 -0.000 -0.924) 0.924 5.307 ( -0.000 0.000 0.424) 0.424 5.307 ( 0.000 0.000 0.424) 0.424 5.316 ( -0.000 0.000 -0.432) 0.432 5.316 ( -0.000 0.000 -0.432) 0.432 5.394 ( 0.000 0.000 0.528) 0.528 5.394 ( 0.000 0.000 0.528) 0.528 5.405 ( 0.000 -0.000 -0.617) 0.617 5.405 ( 0.000 0.000 -0.617) 0.617 5.544 ( 0.000 0.000 0.995) 0.995 5.544 ( 0.000 0.000 0.995) 0.995 5.563 ( 0.000 0.000 -0.855) 0.855 5.563 ( -0.000 -0.000 -0.855) 0.855 6.424 ( 0.000 0.000 0.451) 0.451 6.435 ( 0.000 0.000 -0.544) 0.544 6.607 ( 0.000 -0.000 0.073) 0.073 6.607 ( 0.000 -0.000 0.073) 0.073 6.609 ( -0.000 0.000 -0.076) 0.076 6.609 ( 0.000 0.000 -0.076) 0.076 6.610 ( 0.000 -0.000 0.962) 0.962 6.628 ( 0.000 0.000 -0.863) 0.863 6.958 ( -0.000 0.000 0.052) 0.052 6.958 ( -0.000 0.000 0.052) 0.052 6.959 ( -0.000 0.000 -0.031) 0.031 6.959 ( 0.000 0.000 -0.031) 0.031 7.082 ( 0.000 0.000 0.031) 0.031 7.083 ( 0.000 0.000 -0.040) 0.040 7.327 ( -0.000 0.000 0.315) 0.315 7.334 ( 0.000 0.000 -0.309) 0.309 7.410 ( 0.000 0.000 0.794) 0.794 7.410 ( 0.000 0.000 0.794) 0.794 7.427 ( 0.000 -0.000 -0.897) 0.897 7.427 ( 0.000 0.000 -0.897) 0.897 7.587 ( 0.000 -0.000 0.758) 0.758 7.606 ( -0.000 0.000 -1.138) 1.138 7.672 ( -0.000 0.000 1.228) 1.228 7.693 ( -0.000 -0.000 -0.877) 0.877 7.815 ( 0.000 0.000 1.018) 1.018 7.815 ( 0.000 0.000 1.018) 1.018 7.822 ( 0.000 0.000 0.386) 0.386 7.829 ( 0.000 0.000 -0.351) 0.351 7.836 ( 0.000 0.000 -0.969) 0.969 7.836 ( 0.000 0.000 -0.969) 0.969 7.933 ( 0.000 0.000 0.033) 0.033 7.933 ( 0.000 0.000 0.033) 0.033 7.933 ( 0.000 0.000 0.004) 0.004 7.933 ( 0.000 0.000 0.004) 0.004 8.688 ( -0.000 0.000 0.063) 0.063 8.690 ( 0.000 0.000 -0.064) 0.064 8.919 ( 0.000 0.000 0.222) 0.222 8.919 ( 0.000 0.000 0.222) 0.222 8.923 ( 0.000 -0.000 -0.176) 0.176 8.923 ( -0.000 0.000 -0.176) 0.176 9.050 ( 0.000 0.000 0.124) 0.124 9.050 ( -0.000 0.000 0.124) 0.124 9.056 ( -0.000 0.000 -0.458) 0.458 9.056 ( 0.000 -0.000 -0.458) 0.458 9.126 ( -0.000 0.000 1.412) 1.412 9.126 ( 0.000 0.000 1.412) 1.412 9.153 ( 0.000 0.000 -1.284) 1.284 9.153 ( -0.000 0.000 -1.284) 1.284 9.160 ( -0.000 0.000 1.018) 1.018 9.186 ( 0.000 0.000 -1.688) 1.688 9.276 ( -0.000 -0.000 1.869) 1.869 9.306 ( -0.000 0.000 -1.193) 1.193 9.329 ( 0.000 0.000 0.846) 0.846 9.329 ( -0.000 0.000 0.846) 0.846 9.344 ( -0.000 0.000 -0.687) 0.687 9.344 ( -0.000 0.000 -0.687) 0.687 10.281 ( 0.000 0.000 0.116) 0.116 10.283 ( 0.000 0.000 -0.119) 0.119 10.732 ( 0.000 0.000 1.709) 1.709 10.732 ( -0.000 0.000 1.709) 1.709 10.776 ( -0.000 -0.000 -2.849) 2.849 10.776 ( 0.000 0.000 -2.849) 2.849 10.893 ( -0.000 0.000 2.652) 2.652 10.893 ( 0.000 0.000 2.652) 2.652 10.932 ( 0.000 0.000 -1.511) 1.511 10.932 ( -0.000 0.000 -1.511) 1.511 11.213 ( 0.000 -0.000 1.813) 1.813 11.259 ( -0.000 0.000 -2.945) 2.945 11.392 ( 0.000 0.000 2.762) 2.762 11.435 ( 0.000 0.000 -1.629) 1.629 15.495 ( -0.000 0.000 0.069) 0.069 15.495 ( 0.000 0.000 0.069) 0.069 15.496 ( 0.000 0.000 -0.069) 0.069 15.496 ( 0.000 0.000 -0.069) 0.069 21.166 ( 0.000 0.000 0.240) 0.240 21.171 ( 0.000 0.000 -0.240) 0.240 ======================= Grid point 44 (10/16) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( 7.776 4.325 6.703) 11.140 0.434 ( 2.041 1.065 15.527) 15.697 0.486 ( 6.958 1.118 -4.303) 8.257 0.507 ( 11.574 9.658 2.340) 15.255 0.595 ( 10.903 6.341 -5.517) 13.767 0.681 ( -1.993 -1.113 -7.514) 7.853 0.781 ( 4.502 2.599 5.511) 7.576 0.881 ( 2.096 1.277 -4.335) 4.982 0.919 ( 8.560 4.909 1.032) 9.922 0.976 ( 8.013 4.498 -3.458) 9.818 1.076 ( 3.468 2.065 6.282) 7.467 1.203 ( 0.984 0.560 -6.262) 6.363 1.907 ( 1.178 0.714 3.315) 3.589 1.916 ( 1.927 1.091 2.933) 3.675 1.979 ( 0.374 0.118 -3.691) 3.712 1.980 ( 0.324 0.279 -3.263) 3.291 2.140 ( 0.398 0.230 7.160) 7.175 2.255 ( -4.325 -2.521 -4.172) 6.517 2.735 ( 0.007 0.086 5.005) 5.006 2.822 ( 4.452 2.274 1.585) 5.244 2.849 ( -0.315 0.032 -6.233) 6.241 2.905 ( 0.588 0.400 -6.686) 6.723 3.131 ( -0.613 -0.197 5.474) 5.511 3.141 ( 0.021 -0.204 4.976) 4.980 3.203 ( -2.824 -1.747 0.514) 3.361 3.223 ( -0.660 -0.237 -3.868) 3.931 3.268 ( -0.733 -0.475 0.578) 1.047 3.318 ( -2.467 -1.161 -2.606) 3.772 3.388 ( 0.461 0.082 1.209) 1.296 3.401 ( 0.260 -0.141 -0.288) 0.413 3.429 ( 1.325 0.908 2.502) 2.973 3.486 ( -0.745 -0.723 -2.574) 2.775 3.555 ( -0.433 -0.227 0.533) 0.723 3.583 ( -1.412 0.350 -1.058) 1.799 3.597 ( 0.769 0.024 -0.234) 0.804 3.628 ( 0.257 -0.416 -2.484) 2.532 3.663 ( 0.232 0.317 0.845) 0.932 3.672 ( 0.601 0.382 -0.256) 0.756 3.918 ( -1.035 -0.490 3.960) 4.123 3.949 ( -0.154 -0.122 3.955) 3.960 3.978 ( -4.178 -2.523 -1.549) 5.121 4.000 ( 1.458 0.690 5.009) 5.262 4.053 ( -0.744 0.042 -5.704) 5.753 4.084 ( 0.302 0.002 -1.670) 1.697 4.149 ( 0.892 0.275 0.234) 0.962 4.210 ( -0.764 -0.377 -3.542) 3.643 4.221 ( -0.568 -0.222 2.563) 2.635 4.248 ( 0.529 0.257 2.648) 2.713 4.271 ( -0.181 -0.241 -1.268) 1.303 4.305 ( 0.765 0.564 -2.157) 2.358 4.425 ( 1.278 0.735 4.893) 5.111 4.498 ( -1.336 -0.771 -2.714) 3.122 4.682 ( -0.878 -0.415 0.455) 1.072 4.691 ( -0.992 -0.539 -0.465) 1.221 4.706 ( 0.911 0.426 0.020) 1.006 4.711 ( 0.225 0.181 -0.412) 0.503 4.765 ( 1.995 1.118 0.902) 2.458 4.783 ( 2.182 1.221 -0.906) 2.659 4.823 ( 0.085 0.021 0.649) 0.655 4.833 ( -0.629 -0.382 -0.044) 0.737 4.884 ( -2.157 -1.231 0.607) 2.557 4.890 ( -1.971 -1.120 -0.051) 2.268 5.064 ( -0.249 -0.131 0.792) 0.840 5.079 ( -0.204 0.004 -0.415) 0.463 5.082 ( 0.655 0.248 0.352) 0.784 5.093 ( 0.476 0.285 -0.499) 0.746 5.152 ( -0.403 -0.231 0.923) 1.034 5.170 ( -0.621 -0.359 -0.812) 1.084 5.279 ( -2.163 -1.248 0.486) 2.544 5.289 ( -2.079 -1.191 -0.492) 2.446 5.309 ( -0.027 -0.029 0.161) 0.166 5.313 ( -0.208 -0.121 -0.226) 0.331 5.392 ( -0.112 -0.161 0.419) 0.462 5.400 ( -0.412 -0.172 -0.271) 0.522 5.413 ( 0.839 0.487 0.428) 1.060 5.417 ( 0.528 0.334 -0.089) 0.632 5.537 ( -0.455 -0.327 0.880) 1.043 5.540 ( -0.276 -0.069 0.323) 0.431 5.549 ( -1.061 -0.506 -0.488) 1.272 5.555 ( -0.557 -0.447 -0.780) 1.058 6.415 ( -0.827 -0.453 0.135) 0.953 6.418 ( -1.139 -0.686 -0.190) 1.344 6.564 ( -2.866 -1.656 0.488) 3.346 6.567 ( -2.618 -1.517 0.096) 3.027 6.610 ( -0.059 0.038 0.099) 0.122 6.612 ( 0.152 0.123 -0.083) 0.212 6.621 ( 0.669 0.349 0.086) 0.759 6.625 ( 0.215 0.058 -0.381) 0.441 6.956 ( -0.080 -0.121 0.102) 0.177 6.958 ( -0.129 0.034 -0.045) 0.140 6.961 ( 0.300 0.065 0.063) 0.314 6.963 ( 0.258 0.225 -0.083) 0.352 7.076 ( -0.399 -0.231 0.013) 0.461 7.077 ( -0.350 -0.204 -0.013) 0.406 7.323 ( -0.271 -0.156 0.137) 0.341 7.326 ( -0.489 -0.284 -0.174) 0.591 7.412 ( 0.073 0.058 0.814) 0.819 7.423 ( 0.949 0.538 0.830) 1.371 7.429 ( 0.057 0.047 -0.862) 0.865 7.441 ( 1.001 0.555 -0.912) 1.463 7.589 ( 0.121 0.071 0.694) 0.708 7.605 ( 0.008 0.004 -1.042) 1.042 7.671 ( -0.051 -0.035 1.176) 1.178 7.679 ( -3.683 -2.119 4.027) 5.854 7.691 ( -0.398 -0.229 -0.498) 0.677 7.750 ( -3.214 -1.857 -3.156) 4.872 7.812 ( -0.293 -0.169 1.088) 1.140 7.834 ( -0.144 -0.128 -1.055) 1.073 7.865 ( 1.047 0.613 3.183) 3.406 7.926 ( 0.674 0.311 -2.113) 2.240 7.934 ( 0.050 0.229 -0.030) 0.236 7.939 ( 0.529 0.223 -0.966) 1.124 7.949 ( 1.044 0.594 0.119) 1.207 7.955 ( 1.110 0.651 -0.914) 1.578 8.667 ( -1.472 -0.845 0.043) 1.698 8.668 ( -1.490 -0.857 -0.047) 1.719 8.918 ( -0.219 -0.117 0.308) 0.395 8.925 ( -0.291 -0.183 -0.340) 0.483 8.938 ( 1.197 0.645 0.504) 1.450 8.950 ( 1.368 0.855 -0.652) 1.740 9.030 ( -1.233 -0.783 0.316) 1.495 9.039 ( -1.004 -0.728 -0.647) 1.399 9.068 ( 1.166 0.803 0.567) 1.525 9.089 ( 0.981 0.695 -1.661) 2.050 9.115 ( -0.418 -0.258 1.273) 1.365 9.137 ( 1.012 0.457 0.926) 1.446 9.141 ( -0.681 -0.210 -1.137) 1.342 9.161 ( 0.858 0.498 -1.143) 1.513 9.182 ( 1.244 0.642 0.569) 1.511 9.197 ( 0.982 0.536 -0.819) 1.386 9.277 ( 1.418 0.779 2.694) 3.142 9.321 ( 1.639 0.878 -1.992) 2.725 9.343 ( 1.031 0.660 0.895) 1.517 9.360 ( 1.138 0.676 -0.747) 1.520 9.405 ( 4.544 2.669 2.691) 5.917 9.479 ( 5.159 2.964 -5.536) 8.127 10.250 ( -2.325 -1.343 0.199) 2.693 10.255 ( -2.098 -1.211 -0.287) 2.440 10.732 ( 0.019 0.029 1.731) 1.732 10.747 ( 0.982 0.533 2.021) 2.309 10.777 ( 0.047 0.075 -2.873) 2.874 10.799 ( 0.851 0.453 -3.080) 3.227 10.892 ( -0.034 0.082 2.272) 2.274 10.897 ( 0.289 0.060 1.752) 1.777 10.929 ( -0.164 -0.101 -1.644) 1.656 10.935 ( 0.157 0.111 -1.516) 1.528 11.151 ( -2.263 -1.307 5.058) 5.693 11.229 ( -1.887 -1.091 -3.616) 4.222 11.378 ( -0.998 -0.577 2.676) 2.914 11.420 ( -1.115 -0.643 -1.610) 2.061 15.495 ( 0.024 0.014 0.070) 0.076 15.496 ( 0.027 0.017 -0.071) 0.077 15.499 ( 0.179 0.098 -0.008) 0.204 15.499 ( 0.218 0.130 -0.116) 0.279 21.145 ( -0.758 -0.438 1.189) 1.476 21.160 ( -0.667 -0.385 -0.508) 0.923 ======================= Grid point 45 (11/16) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 3.975 0.885 5.122) 6.543 0.535 ( 5.183 3.195 4.602) 7.632 0.587 ( 2.949 0.330 -3.859) 4.868 0.633 ( -1.270 -0.283 -4.672) 4.850 0.808 ( 7.936 5.890 0.058) 9.883 0.824 ( 6.065 4.513 -1.564) 7.720 0.929 ( 6.576 3.377 0.589) 7.416 0.947 ( 3.209 2.095 -1.318) 4.052 1.127 ( 6.779 3.130 1.822) 7.686 1.157 ( 4.718 1.750 1.158) 5.164 1.167 ( 4.212 3.664 0.664) 5.622 1.221 ( 0.394 0.205 -2.070) 2.117 1.943 ( 1.394 1.112 1.854) 2.572 1.973 ( 2.172 0.988 0.734) 2.496 1.988 ( 0.238 0.176 -2.174) 2.194 1.993 ( 1.047 0.546 -1.149) 1.647 2.139 ( -1.895 -0.900 4.060) 4.570 2.202 ( 1.239 0.395 -2.101) 2.471 2.735 ( -0.211 0.307 3.909) 3.927 2.823 ( -3.411 -2.885 0.612) 4.510 2.834 ( -0.988 -0.980 -5.644) 5.813 2.883 ( -1.575 0.401 -5.107) 5.359 3.113 ( -0.715 -0.270 5.910) 5.959 3.131 ( 0.012 -0.281 4.981) 4.989 3.196 ( 1.152 0.337 -1.840) 2.197 3.210 ( -0.356 -0.216 -2.895) 2.924 3.255 ( 0.273 0.510 3.073) 3.127 3.336 ( 0.636 1.923 -4.098) 4.572 3.399 ( 1.169 -0.825 0.551) 1.533 3.406 ( 1.547 -0.666 0.128) 1.689 3.429 ( -0.175 0.668 1.594) 1.737 3.455 ( 0.063 -2.001 -1.146) 2.307 3.551 ( -0.145 0.494 0.531) 0.740 3.571 ( -1.276 2.042 -1.346) 2.759 3.616 ( -0.398 0.198 -0.014) 0.445 3.634 ( 0.776 -0.437 -1.421) 1.677 3.652 ( -0.679 -0.720 0.429) 1.079 3.662 ( -1.269 -0.620 -0.791) 1.619 3.888 ( -0.947 -0.788 0.980) 1.574 3.903 ( -1.724 -1.593 -0.644) 2.434 3.926 ( -1.922 0.766 4.773) 5.202 3.983 ( -2.026 -2.646 5.906) 6.781 4.032 ( -2.007 0.808 -5.689) 6.087 4.099 ( 0.480 -1.225 -4.938) 5.110 4.178 ( 3.695 0.600 3.778) 5.318 4.211 ( -0.168 0.708 2.198) 2.316 4.239 ( -0.485 -0.048 -0.631) 0.797 4.261 ( 2.739 1.558 -0.933) 3.286 4.311 ( 3.301 -0.612 -1.628) 3.731 4.332 ( 0.657 3.564 -2.671) 4.502 4.448 ( -1.326 -0.842 1.704) 2.317 4.461 ( -0.319 -0.213 0.618) 0.727 4.658 ( -0.733 -0.486 0.226) 0.908 4.663 ( -1.029 -0.626 -0.239) 1.228 4.715 ( 0.158 0.274 0.524) 0.612 4.732 ( 1.001 0.543 -1.058) 1.554 4.788 ( -0.173 -0.105 0.590) 0.623 4.798 ( -0.445 -0.390 -0.319) 0.672 4.829 ( -0.423 -0.477 0.057) 0.640 4.832 ( -0.439 -0.631 -0.192) 0.792 4.867 ( 1.080 0.958 0.632) 1.576 4.879 ( 1.300 0.852 -0.547) 1.648 5.057 ( -0.298 -0.081 0.596) 0.671 5.068 ( -0.407 -0.210 -0.540) 0.708 5.104 ( 0.865 0.482 0.037) 0.991 5.105 ( 0.459 0.220 -0.042) 0.511 5.143 ( -0.271 -0.147 0.686) 0.752 5.154 ( -0.623 -0.347 -0.372) 0.805 5.216 ( -2.497 -1.382 0.613) 2.919 5.229 ( -2.375 -1.333 -0.607) 2.790 5.305 ( -0.128 -0.143 0.287) 0.345 5.312 ( 0.147 0.046 -0.435) 0.461 5.383 ( -0.447 -0.439 0.445) 0.768 5.391 ( -0.182 -0.173 -0.288) 0.382 5.420 ( -0.246 0.066 0.460) 0.526 5.429 ( 0.333 0.276 -0.392) 0.583 5.522 ( -0.920 -0.197 0.554) 1.091 5.524 ( -0.348 -0.604 0.790) 1.054 5.533 ( -0.814 0.056 -0.463) 0.938 5.542 ( 0.036 -0.436 -0.836) 0.943 6.380 ( -1.503 -0.817 0.650) 1.830 6.395 ( -0.866 -0.555 -0.833) 1.323 6.497 ( -2.212 -1.299 0.607) 2.636 6.507 ( -1.879 -1.083 -0.427) 2.211 6.606 ( -0.291 -0.061 0.124) 0.322 6.609 ( -0.337 -0.106 -0.188) 0.400 6.635 ( 0.549 0.217 0.120) 0.603 6.638 ( 0.659 0.281 -0.127) 0.728 6.953 ( -0.132 -0.135 0.079) 0.205 6.954 ( -0.201 -0.122 -0.050) 0.241 6.969 ( 0.266 0.163 0.083) 0.322 6.970 ( 0.211 0.191 -0.083) 0.296 7.067 ( -0.292 -0.172 0.138) 0.366 7.070 ( -0.177 -0.113 -0.123) 0.243 7.314 ( -0.373 -0.218 0.124) 0.449 7.317 ( -0.219 -0.133 -0.164) 0.304 7.413 ( -0.027 0.033 0.756) 0.757 7.428 ( -0.127 0.002 -0.763) 0.774 7.450 ( 1.169 0.594 0.931) 1.608 7.470 ( 1.257 0.646 -0.978) 1.719 7.588 ( -0.696 -0.383 1.474) 1.675 7.606 ( -0.256 -0.088 -0.422) 0.502 7.610 ( -1.151 -0.720 1.776) 2.236 7.671 ( -0.312 -0.175 0.266) 0.446 7.672 ( -2.432 -1.426 -2.950) 4.081 7.686 ( -0.211 -0.100 -0.601) 0.645 7.802 ( -0.427 -0.289 1.219) 1.324 7.827 ( -0.317 -0.267 -1.237) 1.305 7.882 ( 0.434 0.266 3.086) 3.128 7.931 ( 0.174 -0.040 -0.710) 0.732 7.937 ( -0.076 0.187 -0.247) 0.318 7.943 ( -0.168 -0.050 -1.494) 1.504 7.972 ( 0.750 0.383 0.287) 0.890 7.977 ( 0.698 0.460 -0.243) 0.870 8.631 ( -1.165 -0.660 0.030) 1.339 8.632 ( -1.173 -0.661 -0.029) 1.347 8.909 ( -0.426 -0.256 0.186) 0.531 8.912 ( -0.528 -0.325 -0.150) 0.638 8.964 ( 0.756 0.408 0.770) 1.153 8.981 ( 0.889 0.695 -0.951) 1.476 9.004 ( -0.669 -0.543 0.470) 0.981 9.016 ( -0.542 -0.592 -0.833) 1.157 9.094 ( -0.182 -0.025 1.030) 1.046 9.098 ( 0.908 0.773 0.274) 1.223 9.118 ( 0.379 0.274 -0.054) 0.470 9.129 ( -0.195 -0.200 -0.930) 0.971 9.165 ( 0.842 0.862 0.907) 1.508 9.187 ( 1.150 0.572 -1.146) 1.721 9.207 ( 0.755 0.212 0.452) 0.905 9.222 ( 0.894 0.419 -1.126) 1.498 9.316 ( 1.459 0.699 2.531) 3.004 9.362 ( 1.520 0.477 -1.863) 2.451 9.371 ( 0.854 0.842 0.687) 1.382 9.390 ( 1.030 0.742 -0.869) 1.539 9.517 ( 3.968 2.361 2.566) 5.282 9.570 ( 2.641 1.528 -2.747) 4.105 10.181 ( -2.855 -1.652 0.549) 3.344 10.194 ( -2.460 -1.424 -0.735) 2.936 10.733 ( 0.023 0.064 1.770) 1.772 10.767 ( 0.586 0.058 1.554) 1.662 10.780 ( 0.048 0.403 -2.532) 2.564 10.806 ( 0.049 -0.155 -1.407) 1.417 10.893 ( -0.134 0.370 1.391) 1.445 10.900 ( 0.191 -0.374 1.848) 1.895 10.926 ( -0.086 -0.041 -1.932) 1.935 10.939 ( 0.124 0.151 -1.538) 1.550 11.129 ( 0.162 0.085 3.235) 3.240 11.187 ( -1.381 -0.804 -2.672) 3.113 11.354 ( -0.769 -0.449 1.949) 2.143 11.387 ( -1.364 -0.785 -1.373) 2.089 15.496 ( 0.025 0.015 0.074) 0.079 15.497 ( 0.028 0.017 -0.074) 0.081 15.503 ( 0.140 0.075 0.028) 0.162 15.504 ( 0.128 0.078 -0.065) 0.163 21.135 ( -0.152 -0.088 0.605) 0.630 21.145 ( -0.469 -0.271 -0.438) 0.696 ======================= Grid point 46 (12/16) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 0.000 0.000 0.565) 0.565 0.577 ( 0.000 0.000 -2.101) 2.101 0.609 ( 0.000 0.000 2.610) 2.610 0.647 ( -0.000 -0.000 -1.277) 1.277 0.893 ( 0.000 0.000 -0.364) 0.364 0.911 ( -0.000 -0.000 -2.185) 2.185 1.007 ( -0.000 -0.000 1.082) 1.082 1.028 ( 0.000 0.000 -0.929) 0.929 1.172 ( 0.000 -0.000 2.719) 2.719 1.210 ( 0.000 0.000 -1.166) 1.166 1.239 ( 0.000 0.000 0.391) 0.391 1.247 ( 0.000 0.000 -0.331) 0.331 1.968 ( 0.000 0.000 0.730) 0.730 1.987 ( 0.000 0.000 -0.890) 0.890 1.997 ( 0.000 0.000 1.004) 1.004 2.018 ( 0.000 0.000 -0.849) 0.849 2.109 ( 0.000 0.000 5.812) 5.812 2.227 ( 0.000 0.000 -5.859) 5.859 2.733 ( 0.000 0.000 3.972) 3.972 2.756 ( 0.000 0.000 3.834) 3.834 2.823 ( 0.000 0.000 -5.871) 5.871 2.860 ( 0.000 0.000 -6.104) 6.104 3.109 ( 0.000 0.000 6.172) 6.172 3.132 ( 0.000 0.000 4.359) 4.359 3.201 ( 0.000 0.000 -3.575) 3.575 3.207 ( 0.000 0.000 -2.874) 2.874 3.267 ( 0.000 0.000 4.536) 4.536 3.335 ( 0.000 0.000 -1.988) 1.988 3.401 ( 0.000 0.000 1.310) 1.310 3.439 ( 0.000 0.000 -2.260) 2.260 3.449 ( 0.000 0.000 -0.073) 0.073 3.460 ( 0.000 0.000 -0.730) 0.730 3.561 ( 0.000 0.000 1.330) 1.330 3.575 ( 0.000 0.000 1.302) 1.302 3.584 ( 0.000 0.000 -1.442) 1.442 3.624 ( -0.000 -0.000 -3.311) 3.311 3.648 ( 0.000 0.000 -0.287) 0.287 3.648 ( 0.000 0.000 -0.154) 0.154 3.873 ( 0.000 0.000 0.550) 0.550 3.875 ( 0.000 0.000 0.018) 0.018 3.907 ( 0.000 0.000 4.726) 4.726 3.950 ( 0.000 0.000 6.645) 6.645 4.012 ( 0.000 0.000 -5.727) 5.727 4.087 ( 0.000 0.000 -7.048) 7.048 4.201 ( 0.000 0.000 2.160) 2.160 4.227 ( 0.000 0.000 -0.829) 0.829 4.278 ( -0.000 0.000 4.386) 4.386 4.288 ( 0.000 -0.000 1.303) 1.303 4.333 ( 0.000 0.000 -0.453) 0.453 4.375 ( 0.000 0.000 0.451) 0.451 4.419 ( 0.000 0.000 -1.988) 1.988 4.445 ( 0.000 -0.000 -1.805) 1.805 4.649 ( 0.000 -0.000 0.098) 0.098 4.652 ( 0.000 0.000 -0.135) 0.135 4.721 ( 0.000 0.000 1.207) 1.207 4.746 ( 0.000 0.000 -1.285) 1.285 4.776 ( 0.000 0.000 1.184) 1.184 4.793 ( 0.000 0.000 -0.360) 0.360 4.818 ( 0.000 -0.000 -0.096) 0.096 4.820 ( 0.000 0.000 -0.379) 0.379 4.890 ( 0.000 0.000 0.636) 0.636 4.902 ( 0.000 0.000 -0.560) 0.560 5.053 ( 0.000 0.000 0.519) 0.519 5.063 ( 0.000 0.000 -0.472) 0.472 5.111 ( 0.000 0.000 0.156) 0.156 5.116 ( 0.000 0.000 -0.379) 0.379 5.140 ( 0.000 0.000 0.441) 0.441 5.145 ( 0.000 0.000 -0.006) 0.006 5.181 ( 0.000 0.000 0.679) 0.679 5.195 ( 0.000 0.000 -0.698) 0.698 5.303 ( 0.000 0.000 0.525) 0.525 5.315 ( 0.000 0.000 -0.621) 0.621 5.375 ( 0.000 0.000 0.670) 0.670 5.388 ( 0.000 0.000 -0.609) 0.609 5.416 ( 0.000 0.000 0.636) 0.636 5.433 ( 0.000 0.000 -1.025) 1.025 5.513 ( 0.000 0.000 1.076) 1.076 5.517 ( 0.000 0.000 0.822) 0.822 5.523 ( 0.000 -0.000 -0.370) 0.370 5.541 ( 0.000 0.000 -1.097) 1.097 6.359 ( 0.000 0.000 0.916) 0.916 6.381 ( 0.000 0.000 -1.358) 1.358 6.468 ( 0.000 0.000 0.971) 0.971 6.483 ( 0.000 0.000 -0.590) 0.590 6.602 ( 0.000 0.000 0.101) 0.101 6.604 ( 0.000 0.000 -0.125) 0.125 6.642 ( 0.000 0.000 0.177) 0.177 6.646 ( 0.000 0.000 -0.182) 0.182 6.950 ( 0.000 0.000 0.022) 0.022 6.951 ( 0.000 0.000 -0.003) 0.003 6.972 ( 0.000 0.000 0.043) 0.043 6.973 ( 0.000 0.000 -0.044) 0.044 7.063 ( 0.000 0.000 0.223) 0.223 7.068 ( 0.000 0.000 -0.198) 0.198 7.309 ( 0.000 0.000 0.222) 0.222 7.314 ( 0.000 0.000 -0.261) 0.261 7.412 ( 0.000 0.000 0.691) 0.691 7.427 ( 0.000 0.000 -0.689) 0.689 7.468 ( 0.000 0.000 1.014) 1.014 7.489 ( 0.000 0.000 -1.038) 1.038 7.565 ( 0.000 0.000 2.671) 2.671 7.600 ( 0.000 -0.000 0.178) 0.178 7.611 ( 0.000 0.000 -0.467) 0.467 7.630 ( 0.000 0.000 -3.336) 3.336 7.672 ( 0.000 0.000 0.718) 0.718 7.683 ( 0.000 0.000 -0.401) 0.401 7.795 ( 0.000 0.000 1.227) 1.227 7.822 ( 0.000 0.000 -1.309) 1.309 7.887 ( 0.000 0.000 2.724) 2.724 7.934 ( 0.000 0.000 -1.593) 1.593 7.935 ( 0.000 0.000 0.289) 0.289 7.941 ( 0.000 0.000 -0.638) 0.638 7.981 ( 0.000 0.000 0.272) 0.272 7.987 ( 0.000 0.000 -0.261) 0.261 8.616 ( 0.000 0.000 0.027) 0.027 8.617 ( 0.000 0.000 -0.023) 0.023 8.903 ( 0.000 0.000 0.119) 0.119 8.905 ( -0.000 0.000 -0.080) 0.080 8.972 ( 0.000 0.000 0.847) 0.847 8.993 ( -0.000 0.000 -1.189) 1.189 8.995 ( 0.000 -0.000 0.545) 0.545 9.009 ( 0.000 0.000 -0.843) 0.843 9.092 ( 0.000 0.000 1.369) 1.369 9.111 ( 0.000 0.000 -0.393) 0.393 9.124 ( 0.000 -0.000 0.065) 0.065 9.128 ( 0.000 0.000 -0.504) 0.504 9.179 ( 0.000 0.000 1.182) 1.182 9.205 ( 0.000 0.000 -1.334) 1.334 9.213 ( 0.000 0.000 0.703) 0.703 9.233 ( 0.000 0.000 -1.446) 1.446 9.335 ( 0.000 0.000 2.486) 2.486 9.380 ( 0.000 0.000 -2.168) 2.168 9.384 ( -0.000 0.000 1.145) 1.145 9.405 ( 0.000 0.000 -0.929) 0.929 9.573 ( 0.000 0.000 1.769) 1.769 9.606 ( 0.000 0.000 -1.484) 1.484 10.139 ( 0.000 0.000 0.858) 0.858 10.159 ( 0.000 0.000 -1.029) 1.029 10.734 ( 0.000 0.000 1.787) 1.787 10.771 ( 0.000 0.000 0.502) 0.502 10.784 ( 0.000 0.000 -1.747) 1.747 10.805 ( 0.000 0.000 -0.855) 0.855 10.894 ( 0.000 -0.000 0.526) 0.526 10.899 ( -0.000 0.000 2.636) 2.636 10.925 ( 0.000 0.000 -1.924) 1.924 10.941 ( 0.000 0.000 -1.551) 1.551 11.139 ( 0.000 0.000 1.646) 1.646 11.165 ( 0.000 0.000 -0.981) 0.981 11.346 ( 0.000 0.000 1.016) 1.016 11.366 ( 0.000 0.000 -0.951) 0.951 15.496 ( 0.000 0.000 0.076) 0.076 15.497 ( 0.000 0.000 -0.076) 0.076 15.505 ( 0.000 0.000 0.033) 0.033 15.505 ( 0.000 0.000 -0.048) 0.048 21.134 ( 0.000 0.000 0.277) 0.277 21.139 ( 0.000 0.000 -0.226) 0.226 ======================= Grid point 51 (13/16) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 1.403 3.944 8.270) 9.269 0.549 ( 5.694 9.729 3.077) 11.685 0.595 ( 2.026 7.805 -0.988) 8.124 0.644 ( -0.376 -1.259 -5.799) 5.946 0.738 ( 8.761 8.153 -0.992) 12.009 0.762 ( 4.298 9.449 -3.440) 10.936 0.892 ( 3.744 6.649 2.434) 8.010 0.936 ( 2.165 3.485 -2.066) 4.593 1.065 ( 3.769 7.444 1.977) 8.575 1.104 ( 2.815 5.624 -1.371) 6.437 1.140 ( 2.325 3.092 3.405) 5.154 1.209 ( -0.372 -0.499 -2.896) 2.962 1.931 ( 0.970 1.346 2.049) 2.637 1.959 ( 1.392 2.590 1.516) 3.308 1.983 ( 0.120 0.356 -3.158) 3.181 1.990 ( 0.363 0.590 -1.434) 1.592 2.159 ( 1.046 1.163 2.689) 3.111 2.184 ( -2.107 -2.811 -0.010) 3.513 2.738 ( 0.336 0.116 4.072) 4.088 2.838 ( -0.577 -0.007 -6.010) 6.038 2.875 ( -1.583 -0.332 -1.354) 2.109 2.894 ( 1.614 -0.845 -3.190) 3.673 3.125 ( -0.343 -0.391 5.042) 5.068 3.147 ( -1.295 -2.216 4.344) 5.046 3.157 ( 0.457 1.226 3.850) 4.066 3.210 ( -0.142 -0.670 -3.442) 3.510 3.265 ( -2.499 -0.710 -2.083) 3.330 3.280 ( 2.123 -0.902 -2.564) 3.449 3.398 ( -1.196 0.391 1.315) 1.820 3.410 ( 0.286 0.560 0.145) 0.645 3.427 ( 0.373 0.105 0.799) 0.888 3.457 ( -2.131 -1.334 -1.777) 3.079 3.566 ( 0.415 0.806 1.100) 1.425 3.579 ( 2.642 -0.725 0.090) 2.741 3.608 ( 0.394 -0.030 -0.944) 1.024 3.623 ( -1.204 0.932 -2.282) 2.743 3.666 ( -0.679 -0.661 -0.043) 0.948 3.668 ( -0.068 -0.933 -0.080) 0.939 3.894 ( -1.020 -1.479 1.461) 2.316 3.914 ( -1.831 -2.357 -0.411) 3.013 3.929 ( 0.098 -1.511 5.116) 5.335 4.043 ( -0.275 -0.175 -3.071) 3.088 4.056 ( 0.887 -2.163 2.386) 3.340 4.062 ( 0.208 3.253 2.781) 4.285 4.175 ( -3.225 0.474 -3.322) 4.654 4.196 ( 2.957 0.625 -4.463) 5.390 4.218 ( 0.039 0.671 0.904) 1.126 4.247 ( -0.406 -0.906 -1.071) 1.460 4.291 ( 1.339 2.616 2.947) 4.161 4.341 ( 2.062 2.349 -2.169) 3.804 4.445 ( 0.481 0.888 2.398) 2.602 4.468 ( -1.084 -1.901 -0.234) 2.201 4.666 ( -0.566 -0.943 0.346) 1.153 4.673 ( -0.593 -1.073 -0.292) 1.260 4.711 ( 0.151 -0.031 0.170) 0.229 4.720 ( 0.408 0.817 -0.693) 1.146 4.790 ( 0.301 0.530 0.633) 0.879 4.802 ( -0.247 -0.285 -0.535) 0.655 4.837 ( 0.415 1.630 0.263) 1.702 4.843 ( 0.299 1.655 -0.256) 1.701 4.857 ( 0.015 -0.998 0.383) 1.069 4.864 ( -0.194 -1.024 -0.264) 1.075 5.054 ( -0.284 -0.613 0.455) 0.815 5.064 ( -0.521 -0.937 -0.504) 1.185 5.100 ( 0.558 1.009 0.436) 1.233 5.108 ( 0.471 0.842 -0.262) 1.000 5.145 ( -0.179 -0.324 0.778) 0.862 5.158 ( -0.354 -0.621 -0.529) 0.889 5.239 ( -1.226 -2.238 0.385) 2.581 5.247 ( -1.345 -2.357 -0.372) 2.739 5.303 ( -0.396 -0.573 0.118) 0.707 5.307 ( -0.163 -0.229 -0.299) 0.411 5.391 ( -0.350 0.094 0.264) 0.448 5.393 ( -0.048 -0.372 0.005) 0.375 5.421 ( 0.319 -0.053 0.147) 0.356 5.423 ( 0.086 0.298 0.036) 0.313 5.523 ( -0.653 -1.206 0.342) 1.413 5.529 ( -0.486 -0.630 0.330) 0.861 5.534 ( 0.074 -0.548 -0.052) 0.555 5.547 ( -0.455 -0.268 -0.706) 0.882 6.392 ( -0.772 -1.488 0.304) 1.704 6.399 ( -0.645 -0.952 -0.384) 1.212 6.513 ( -1.530 -2.603 0.331) 3.037 6.519 ( -1.428 -2.493 -0.195) 2.880 6.610 ( 0.106 -0.038 0.101) 0.151 6.613 ( 0.115 -0.061 -0.163) 0.209 6.629 ( 0.037 0.349 0.045) 0.354 6.631 ( 0.187 0.524 -0.089) 0.564 6.953 ( -0.154 -0.166 0.124) 0.258 6.956 ( -0.102 -0.180 -0.099) 0.229 6.967 ( 0.131 0.299 0.062) 0.332 6.968 ( 0.218 0.191 -0.052) 0.294 7.070 ( -0.176 -0.303 0.069) 0.358 7.071 ( -0.142 -0.230 -0.064) 0.278 7.318 ( -0.232 -0.418 0.003) 0.478 7.318 ( -0.158 -0.246 -0.049) 0.297 7.415 ( 0.136 0.147 0.774) 0.800 7.430 ( 0.087 0.013 -0.585) 0.592 7.442 ( 0.540 1.065 0.653) 1.361 7.459 ( 0.514 1.027 -0.891) 1.453 7.590 ( -0.033 -0.081 0.843) 0.847 7.606 ( 0.030 0.042 -0.877) 0.879 7.623 ( -1.393 -2.401 3.123) 4.179 7.671 ( 0.039 0.063 0.977) 0.980 7.687 ( -0.143 -0.219 -0.668) 0.717 7.692 ( -1.762 -3.084 -3.648) 5.091 7.804 ( -0.356 -0.559 1.045) 1.237 7.825 ( -0.451 -0.642 -1.029) 1.293 7.880 ( 0.378 0.629 3.214) 3.297 7.930 ( 0.012 0.206 -0.831) 0.856 7.937 ( 0.207 0.025 -0.004) 0.209 7.945 ( 0.039 0.012 -1.857) 1.858 7.966 ( 0.477 0.890 0.303) 1.054 7.973 ( 0.536 0.849 -0.315) 1.052 8.639 ( -0.799 -1.407 0.029) 1.618 8.640 ( -0.806 -1.420 -0.030) 1.633 8.912 ( -0.300 -0.477 0.180) 0.591 8.915 ( -0.364 -0.630 -0.100) 0.735 8.959 ( 0.522 1.019 0.583) 1.284 8.973 ( 0.756 1.019 -0.708) 1.454 9.016 ( -0.402 -0.421 0.283) 0.647 9.026 ( -0.523 -0.370 -0.711) 0.957 9.085 ( 0.620 0.543 0.354) 0.897 9.093 ( 0.120 -0.047 -0.104) 0.166 9.114 ( 0.050 0.172 0.899) 0.916 9.136 ( 0.126 0.215 -0.904) 0.938 9.155 ( 0.634 0.708 0.682) 1.170 9.175 ( 0.534 0.897 -1.228) 1.612 9.202 ( 0.308 0.928 0.589) 1.141 9.217 ( 0.529 1.050 -1.002) 1.545 9.305 ( 0.788 1.569 2.584) 3.124 9.352 ( 0.785 1.713 -2.286) 2.963 9.372 ( 1.127 1.656 0.795) 2.155 9.387 ( 1.005 1.568 -0.641) 1.970 9.486 ( 2.495 4.186 2.907) 5.674 9.549 ( 1.739 3.020 -3.522) 4.954 10.201 ( -1.726 -2.985 0.356) 3.466 10.210 ( -1.599 -2.766 -0.529) 3.238 10.735 ( 0.139 0.145 1.781) 1.792 10.761 ( 0.192 0.650 1.718) 1.847 10.781 ( 0.413 0.224 -2.668) 2.709 10.803 ( -0.239 -0.091 -1.638) 1.658 10.891 ( 0.057 -0.245 0.825) 0.862 10.903 ( 0.017 0.494 2.243) 2.297 10.919 ( -0.292 -0.630 -1.473) 1.628 10.946 ( 0.428 0.675 -1.771) 1.943 11.129 ( -0.195 -0.326 3.834) 3.853 11.197 ( -0.934 -1.607 -3.167) 3.672 11.359 ( -0.572 -0.984 2.235) 2.508 11.396 ( -0.839 -1.455 -1.471) 2.233 15.496 ( 0.043 0.073 0.065) 0.107 15.497 ( 0.039 0.065 -0.057) 0.095 15.501 ( 0.068 0.132 0.015) 0.149 15.502 ( 0.074 0.117 -0.077) 0.158 21.136 ( -0.150 -0.260 0.759) 0.816 21.149 ( -0.324 -0.562 -0.499) 0.819 ======================= Grid point 52 (14/16) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 1.805 3.113 1.767) 4.008 0.597 ( -1.298 -0.280 -2.814) 3.111 0.696 ( -2.009 11.171 3.030) 11.747 0.735 ( -1.051 9.463 -0.488) 9.533 0.918 ( 3.076 4.492 -0.865) 5.512 0.941 ( 2.795 5.241 -2.872) 6.597 1.000 ( 1.610 2.852 1.057) 3.441 1.017 ( 2.487 3.622 -0.657) 4.443 1.137 ( 0.376 -2.236 1.181) 2.557 1.154 ( 0.611 -3.824 -0.584) 3.917 1.195 ( 3.135 -0.972 1.607) 3.654 1.219 ( 2.486 -0.544 -0.736) 2.649 1.964 ( 1.067 0.767 0.466) 1.394 1.977 ( 0.073 -0.288 -0.898) 0.946 1.996 ( -0.158 0.062 0.747) 0.766 2.018 ( 1.014 1.526 -1.568) 2.411 2.135 ( -1.674 0.662 3.700) 4.114 2.191 ( 1.914 -1.222 -1.771) 2.880 2.752 ( 0.640 0.815 3.602) 3.748 2.812 ( -4.154 2.391 2.087) 5.228 2.838 ( -0.276 1.462 -5.423) 5.623 2.891 ( -2.007 0.087 -5.647) 5.993 3.111 ( -0.623 -0.340 5.316) 5.363 3.115 ( 0.348 -1.214 5.706) 5.844 3.181 ( 2.551 -3.097 1.756) 4.380 3.206 ( 0.204 -0.393 -3.127) 3.158 3.225 ( -0.661 -1.085 -0.135) 1.278 3.300 ( 2.165 -3.739 -3.915) 5.831 3.389 ( -0.592 -0.293 0.261) 0.710 3.400 ( 0.792 -0.302 -0.681) 1.087 3.453 ( 0.603 1.912 0.053) 2.005 3.457 ( 1.200 2.299 -0.175) 2.600 3.571 ( -0.682 0.354 1.759) 1.920 3.600 ( 0.041 -0.809 -0.458) 0.930 3.615 ( 0.435 -0.976 -1.040) 1.491 3.618 ( -1.599 0.190 -2.007) 2.574 3.638 ( -0.471 -1.020 -0.076) 1.126 3.645 ( -0.060 0.327 -0.886) 0.946 3.866 ( -0.197 -0.820 0.279) 0.888 3.873 ( -0.661 -1.005 -0.379) 1.261 3.935 ( 0.888 -0.430 6.862) 6.933 3.980 ( -4.565 2.856 5.399) 7.625 4.070 ( 0.326 -0.845 -6.674) 6.735 4.083 ( -2.105 2.720 -4.396) 5.582 4.166 ( 3.027 -1.087 3.755) 4.944 4.213 ( -0.014 -0.060 0.490) 0.494 4.230 ( -0.240 -0.825 -0.395) 0.945 4.263 ( 3.268 -1.300 -4.350) 5.594 4.356 ( 1.645 3.636 3.548) 5.340 4.405 ( -1.243 0.800 -0.174) 1.488 4.420 ( 0.161 0.387 0.026) 0.420 4.446 ( -0.751 -1.158 -0.888) 1.641 4.650 ( -0.154 -0.226 0.024) 0.274 4.652 ( -0.500 -0.318 -0.198) 0.625 4.714 ( 0.287 -0.431 0.893) 1.032 4.735 ( 0.625 -0.326 -1.078) 1.288 4.788 ( -0.684 0.263 0.542) 0.912 4.794 ( 0.053 0.083 -0.033) 0.104 4.830 ( -0.954 0.692 0.289) 1.214 4.840 ( -1.135 1.075 -0.639) 1.689 4.878 ( 1.140 -0.189 0.391) 1.220 4.884 ( 1.412 -0.357 -0.247) 1.477 5.044 ( 0.102 -0.889 0.223) 0.922 5.049 ( 0.195 -1.071 -0.307) 1.131 5.115 ( 0.117 0.527 0.376) 0.658 5.123 ( 0.094 0.871 -0.404) 0.965 5.141 ( -0.119 -0.011 0.527) 0.540 5.147 ( -0.258 -0.190 -0.134) 0.347 5.198 ( -1.377 -0.288 0.289) 1.436 5.205 ( -1.010 -0.754 -0.373) 1.315 5.292 ( 0.246 -0.921 0.467) 1.061 5.303 ( 0.385 -0.824 -0.588) 1.083 5.382 ( -0.437 0.341 0.708) 0.899 5.395 ( -0.113 0.608 -0.461) 0.771 5.416 ( -0.236 -0.389 0.343) 0.570 5.428 ( 0.268 -0.481 -0.769) 0.946 5.504 ( -0.028 -0.926 1.224) 1.535 5.518 ( -0.227 -0.022 0.035) 0.231 5.533 ( -0.152 -0.047 -0.267) 0.310 5.535 ( -0.066 -0.349 -0.669) 0.758 6.365 ( -0.741 -0.403 0.571) 1.018 6.379 ( -0.251 -0.775 -0.827) 1.160 6.469 ( -0.769 -1.039 0.579) 1.416 6.479 ( -0.407 -1.327 -0.389) 1.441 6.610 ( -0.325 0.499 0.045) 0.597 6.612 ( -0.428 0.425 -0.066) 0.607 6.635 ( 0.457 -0.268 0.138) 0.548 6.638 ( 0.447 -0.284 -0.154) 0.551 6.950 ( -0.029 -0.125 0.075) 0.148 6.951 ( -0.116 -0.146 -0.056) 0.195 6.971 ( 0.125 0.026 0.030) 0.131 6.972 ( 0.083 0.037 -0.020) 0.094 7.066 ( -0.128 0.069 0.134) 0.198 7.068 ( -0.035 0.001 -0.126) 0.131 7.311 ( -0.166 -0.031 0.125) 0.210 7.314 ( -0.049 -0.114 -0.170) 0.210 7.418 ( -0.160 0.425 0.636) 0.781 7.430 ( -0.116 0.084 -0.494) 0.514 7.461 ( 0.562 0.353 0.715) 0.976 7.477 ( 0.760 -0.102 -0.785) 1.097 7.569 ( -0.785 -1.011 2.638) 2.933 7.604 ( -0.136 0.184 0.292) 0.371 7.608 ( 0.231 0.094 -0.625) 0.673 7.635 ( -1.179 -1.495 -3.257) 3.773 7.674 ( 0.028 0.254 0.632) 0.682 7.684 ( -0.084 -0.116 -0.353) 0.381 7.792 ( -0.134 -0.475 0.828) 0.964 7.810 ( 0.097 -1.139 -0.925) 1.470 7.890 ( 0.082 0.358 2.851) 2.875 7.933 ( 0.072 0.230 -0.394) 0.462 7.939 ( -0.073 0.007 -0.209) 0.221 7.943 ( -0.155 -0.015 -1.537) 1.545 7.980 ( 0.245 0.313 0.396) 0.561 7.987 ( 0.213 0.383 -0.331) 0.549 8.617 ( -0.359 -0.595 0.024) 0.696 8.617 ( -0.357 -0.611 -0.021) 0.708 8.902 ( -0.100 -0.310 0.051) 0.330 8.903 ( -0.189 -0.375 -0.019) 0.420 8.975 ( 0.165 0.558 0.727) 0.932 8.988 ( 0.225 -0.058 -0.294) 0.375 9.010 ( -0.540 0.888 -0.240) 1.067 9.019 ( -0.410 0.675 -0.909) 1.204 9.091 ( 0.167 -0.263 0.613) 0.688 9.098 ( 0.509 -0.602 -0.233) 0.822 9.119 ( 0.048 0.415 1.169) 1.241 9.143 ( -0.178 0.764 -1.065) 1.323 9.171 ( 0.578 -0.149 1.145) 1.291 9.194 ( 0.803 -0.124 -1.093) 1.362 9.210 ( 0.102 0.140 0.726) 0.746 9.231 ( 0.222 0.321 -1.467) 1.518 9.330 ( 0.529 0.550 2.571) 2.682 9.377 ( 0.388 0.751 -2.240) 2.394 9.403 ( -0.084 1.796 0.656) 1.914 9.416 ( 0.161 1.307 -0.538) 1.423 9.561 ( 1.690 1.436 2.017) 2.998 9.599 ( 1.045 1.002 -1.764) 2.282 10.144 ( -1.195 -1.493 0.544) 1.988 10.156 ( -0.862 -1.808 -0.717) 2.128 10.738 ( -0.095 0.341 1.852) 1.885 10.769 ( 0.251 0.240 0.893) 0.958 10.789 ( -0.416 0.198 -2.156) 2.205 10.795 ( 0.462 -0.657 -0.711) 1.072 10.888 ( 0.001 -0.300 -0.089) 0.313 10.904 ( 0.175 -0.529 -0.374) 0.671 10.915 ( -0.066 0.277 1.777) 1.800 10.958 ( -0.178 0.907 -1.795) 2.019 11.135 ( 0.474 0.440 1.893) 2.001 11.167 ( -0.662 -0.986 -1.288) 1.752 11.346 ( -0.108 -0.181 1.078) 1.099 11.367 ( -0.615 -1.001 -0.960) 1.517 15.497 ( -0.036 0.141 0.065) 0.160 15.499 ( -0.017 0.124 -0.061) 0.139 15.503 ( 0.076 -0.044 0.032) 0.093 15.504 ( 0.078 -0.049 -0.054) 0.106 21.134 ( 0.004 0.001 0.303) 0.303 21.139 ( -0.174 -0.260 -0.244) 0.397 ======================= Grid point 53 (15/16) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( -2.933 -0.421 1.814) 3.474 0.601 ( 1.427 0.770 -2.392) 2.890 0.704 ( -8.685 7.569 2.196) 11.728 0.739 ( -7.491 6.611 -1.168) 10.058 0.891 ( -6.098 -2.839 1.826) 6.970 0.934 ( -6.253 1.902 -2.351) 6.946 1.008 ( -3.855 0.391 -0.938) 3.986 1.013 ( -4.105 -0.469 -1.187) 4.299 1.139 ( 2.314 -1.526 2.146) 3.505 1.166 ( 3.618 -2.900 -0.734) 4.695 1.195 ( -1.197 -3.082 1.058) 3.471 1.214 ( -1.204 -2.238 -0.743) 2.648 1.958 ( -1.202 -0.317 0.662) 1.408 1.982 ( 0.225 -0.350 -0.920) 1.009 1.998 ( -0.006 0.056 0.617) 0.620 2.018 ( -1.813 -0.091 -1.698) 2.486 2.133 ( 0.086 1.682 4.094) 4.427 2.195 ( 0.363 -2.200 -2.042) 3.023 2.746 ( -1.294 0.373 4.622) 4.814 2.821 ( 0.544 4.444 0.472) 4.502 2.852 ( -1.676 0.194 -5.868) 6.106 2.869 ( 0.905 2.407 -4.585) 5.257 3.108 ( 0.618 0.480 6.407) 6.455 3.118 ( 0.946 -1.103 4.760) 4.977 3.186 ( 1.880 -4.261 2.588) 5.328 3.202 ( -0.006 -0.025 -3.342) 3.342 3.229 ( 1.169 0.618 -1.178) 1.771 3.291 ( 1.332 -3.448 -3.580) 5.146 3.384 ( 0.590 -0.225 1.736) 1.847 3.421 ( 1.684 -1.191 -2.100) 2.944 3.460 ( -1.690 -0.156 -0.062) 1.698 3.464 ( -2.481 -0.073 -0.600) 2.554 3.561 ( -0.062 0.965 1.475) 1.763 3.586 ( -1.568 1.386 -0.564) 2.167 3.598 ( 0.346 -0.204 -0.245) 0.470 3.625 ( 1.696 0.431 -1.944) 2.615 3.644 ( 0.752 -0.363 -0.268) 0.877 3.650 ( 0.221 -0.048 -0.644) 0.683 3.869 ( 1.032 -0.328 0.244) 1.110 3.875 ( 1.534 -0.025 -0.300) 1.563 3.916 ( -1.239 0.603 6.287) 6.436 3.995 ( 0.604 3.880 5.734) 6.950 4.042 ( -1.499 1.669 -5.975) 6.382 4.109 ( 0.542 0.425 -3.722) 3.785 4.180 ( 0.492 -3.175 2.233) 3.912 4.205 ( -0.348 -0.224 0.821) 0.919 4.229 ( 0.596 0.006 -0.302) 0.668 4.273 ( -0.040 -3.781 -4.175) 5.633 4.343 ( -3.360 1.106 2.550) 4.361 4.393 ( -3.163 0.934 -2.346) 4.048 4.421 ( 1.748 1.101 2.475) 3.223 4.452 ( 0.777 -0.305 -0.540) 0.995 4.651 ( 0.401 0.069 0.137) 0.429 4.655 ( 0.502 0.174 -0.211) 0.572 4.712 ( 0.093 -0.425 1.047) 1.134 4.735 ( 0.001 -0.727 -1.196) 1.400 4.789 ( 0.069 0.567 0.451) 0.727 4.796 ( 0.042 0.068 -0.198) 0.213 4.833 ( 0.096 1.367 0.336) 1.411 4.840 ( -0.155 1.511 -0.385) 1.567 4.874 ( -0.671 -1.252 0.538) 1.518 4.885 ( -0.446 -1.410 -0.515) 1.566 5.043 ( 0.634 -0.482 0.238) 0.832 5.049 ( 0.841 -0.716 -0.325) 1.152 5.115 ( -0.509 0.156 0.405) 0.669 5.123 ( -0.773 0.339 -0.387) 0.929 5.141 ( 0.037 0.096 0.480) 0.491 5.147 ( 0.306 0.143 -0.124) 0.360 5.196 ( 0.890 1.014 0.321) 1.387 5.204 ( 1.132 0.550 -0.433) 1.330 5.293 ( 0.725 -0.685 0.466) 1.101 5.304 ( 0.553 -0.753 -0.575) 1.097 5.384 ( 0.050 0.562 0.711) 0.908 5.396 ( -0.433 0.335 -0.395) 0.675 5.414 ( 0.321 0.092 0.307) 0.454 5.426 ( 0.217 -0.479 -0.841) 0.992 5.503 ( 0.715 -0.384 1.225) 1.469 5.521 ( 0.337 0.213 -0.475) 0.620 5.526 ( -0.083 -0.031 0.405) 0.414 5.540 ( 0.435 -0.068 -0.795) 0.909 6.365 ( 0.683 0.429 0.632) 1.025 6.380 ( 0.833 -0.157 -0.897) 1.234 6.470 ( 1.302 0.142 0.576) 1.430 6.479 ( 1.352 -0.316 -0.374) 1.438 6.609 ( -0.327 0.547 0.074) 0.641 6.611 ( -0.229 0.536 -0.092) 0.591 6.636 ( 0.077 -0.508 0.146) 0.534 6.639 ( 0.085 -0.522 -0.167) 0.554 6.950 ( 0.152 -0.041 0.084) 0.178 6.951 ( 0.201 0.015 -0.066) 0.212 6.971 ( -0.082 -0.086 0.035) 0.124 6.972 ( -0.135 -0.042 -0.024) 0.144 7.066 ( 0.007 0.142 0.141) 0.200 7.069 ( 0.025 0.029 -0.132) 0.138 7.311 ( 0.112 0.127 0.127) 0.211 7.314 ( 0.128 -0.015 -0.171) 0.214 7.417 ( -0.324 0.357 0.634) 0.796 7.429 ( -0.067 0.153 -0.469) 0.498 7.462 ( -0.530 -0.330 0.693) 0.933 7.478 ( -0.233 -0.725 -0.801) 1.105 7.568 ( 1.257 0.183 2.645) 2.934 7.603 ( -0.123 0.191 0.182) 0.291 7.609 ( -0.170 -0.123 -0.509) 0.550 7.636 ( 1.893 0.267 -3.247) 3.768 7.674 ( -0.236 0.103 0.616) 0.668 7.684 ( 0.132 0.019 -0.339) 0.364 7.792 ( 0.507 -0.134 0.836) 0.987 7.811 ( 0.993 -0.674 -0.935) 1.521 7.889 ( -0.362 0.111 2.812) 2.837 7.935 ( -0.257 -0.025 -0.817) 0.857 7.937 ( 0.008 0.170 0.039) 0.175 7.943 ( 0.042 0.138 -1.300) 1.308 7.980 ( -0.364 -0.070 0.347) 0.507 7.987 ( -0.473 0.022 -0.307) 0.565 8.617 ( 0.687 0.016 0.020) 0.687 8.617 ( 0.695 0.009 -0.017) 0.696 8.902 ( 0.347 -0.051 0.080) 0.360 8.904 ( 0.413 -0.050 -0.039) 0.418 8.975 ( -0.551 0.151 0.655) 0.869 8.986 ( -0.191 -0.189 -0.244) 0.363 9.011 ( -0.398 0.894 -0.166) 0.992 9.021 ( -0.177 0.639 -0.999) 1.199 9.090 ( 0.071 -0.330 0.568) 0.660 9.097 ( 0.126 -0.691 -0.225) 0.738 9.120 ( -0.395 0.242 1.205) 1.291 9.142 ( -0.547 0.459 -0.959) 1.196 9.169 ( -0.377 -0.405 1.160) 1.285 9.194 ( -0.273 -0.809 -1.242) 1.507 9.212 ( -0.015 -0.084 0.695) 0.701 9.232 ( -0.329 -0.062 -1.378) 1.418 9.331 ( -0.649 -0.225 2.588) 2.678 9.379 ( -0.684 -0.052 -2.253) 2.355 9.402 ( -1.641 1.034 0.671) 2.052 9.415 ( -1.302 0.576 -0.609) 1.549 9.560 ( -2.137 -0.735 2.075) 3.068 9.599 ( -1.394 -0.399 -1.764) 2.284 10.144 ( 1.893 0.287 0.545) 1.991 10.156 ( 2.000 -0.159 -0.720) 2.132 10.738 ( -0.284 0.255 1.842) 1.881 10.773 ( -0.217 -0.220 1.550) 1.581 10.782 ( -0.107 0.260 -2.243) 2.260 10.800 ( 0.428 -0.420 -1.275) 1.409 10.887 ( 0.140 -0.105 0.147) 0.228 10.907 ( 0.841 -0.713 -1.557) 1.908 10.913 ( -0.563 0.446 2.709) 2.803 10.957 ( -0.726 0.622 -1.780) 2.021 11.135 ( -0.613 -0.194 1.893) 2.000 11.167 ( 1.191 0.079 -1.280) 1.751 11.346 ( 0.213 0.001 1.068) 1.089 11.367 ( 1.174 0.034 -0.956) 1.514 15.497 ( -0.105 0.102 0.066) 0.161 15.499 ( -0.098 0.075 -0.059) 0.137 15.503 ( 0.004 -0.084 0.024) 0.088 15.504 ( 0.001 -0.094 -0.048) 0.106 21.134 ( -0.003 -0.004 0.303) 0.304 21.139 ( 0.312 0.021 -0.244) 0.397 ======================= Grid point 58 (16/16) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 6.97e-05 1.84e-05 1.84e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( -0.288 -0.576 -0.062) 0.647 0.589 ( 0.288 0.576 -0.062) 0.647 0.913 ( -0.000 -0.000 2.048) 2.048 0.933 ( -0.858 -1.716 3.837) 4.290 0.933 ( 0.858 1.716 3.837) 4.290 0.965 ( -0.000 -0.000 -3.307) 3.307 1.017 ( -0.540 -1.080 -4.256) 4.424 1.017 ( 0.540 1.080 -4.256) 4.424 1.131 ( -0.000 -0.000 3.028) 3.028 1.136 ( -0.005 -0.010 0.161) 0.161 1.136 ( 0.005 0.010 0.161) 0.161 1.175 ( -0.000 -0.000 -1.539) 1.539 1.974 ( -0.086 -0.172 -0.829) 0.851 1.974 ( 0.086 0.172 -0.829) 0.851 1.992 ( -0.000 -0.000 1.728) 1.728 2.036 ( -0.000 -0.000 -2.629) 2.629 2.161 ( -0.672 -1.344 1.733) 2.294 2.161 ( 0.672 1.344 1.733) 2.294 2.761 ( -0.000 -0.000 4.917) 4.917 2.866 ( -0.000 -0.000 -5.813) 5.813 2.879 ( -0.721 -1.443 -2.537) 3.006 2.879 ( 0.721 1.443 -2.537) 3.006 3.102 ( -0.666 -1.332 5.641) 5.835 3.102 ( 0.666 1.332 5.641) 5.835 3.105 ( -0.000 0.000 5.771) 5.771 3.199 ( -0.000 -0.000 -3.836) 3.836 3.239 ( -0.697 -1.394 -3.562) 3.888 3.239 ( 0.697 1.394 -3.562) 3.888 3.390 ( -0.279 -0.558 -0.430) 0.758 3.390 ( 0.279 0.558 -0.430) 0.758 3.476 ( -0.000 -0.000 1.192) 1.192 3.509 ( -0.000 -0.000 -2.184) 2.184 3.564 ( -0.186 -0.372 0.860) 0.955 3.564 ( 0.186 0.372 0.860) 0.955 3.612 ( -0.248 -0.497 -1.546) 1.643 3.612 ( 0.248 0.497 -1.546) 1.643 3.633 ( 0.000 -0.000 0.887) 0.887 3.653 ( -0.000 -0.000 -1.116) 1.116 3.859 ( -0.066 -0.133 -0.065) 0.162 3.859 ( 0.066 0.133 -0.065) 0.162 3.935 ( -0.000 -0.000 6.588) 6.588 4.060 ( -1.782 -3.563 5.055) 6.436 4.060 ( 1.782 3.563 5.055) 6.436 4.065 ( -0.000 -0.000 -6.398) 6.398 4.189 ( -1.040 -2.079 -3.278) 4.019 4.189 ( 1.040 2.079 -3.278) 4.019 4.232 ( -0.522 -1.043 -1.747) 2.100 4.232 ( 0.522 1.043 -1.747) 2.100 4.379 ( -0.000 -0.000 2.731) 2.731 4.423 ( -0.000 -0.000 -1.753) 1.753 4.434 ( -0.593 -1.187 1.174) 1.771 4.434 ( 0.593 1.187 1.174) 1.771 4.649 ( -0.046 -0.092 -0.187) 0.213 4.649 ( 0.046 0.092 -0.187) 0.213 4.705 ( -0.000 -0.000 1.029) 1.029 4.726 ( -0.000 -0.000 -0.996) 0.996 4.795 ( -0.076 -0.152 0.095) 0.195 4.795 ( 0.076 0.152 0.095) 0.195 4.854 ( -0.422 -0.845 0.177) 0.961 4.854 ( 0.422 0.845 0.177) 0.961 4.869 ( -0.327 -0.653 -0.193) 0.755 4.869 ( 0.327 0.653 -0.193) 0.755 5.035 ( -0.075 -0.150 -0.092) 0.192 5.035 ( 0.075 0.150 -0.092) 0.192 5.121 ( -0.000 -0.000 0.667) 0.667 5.134 ( -0.000 -0.000 -0.575) 0.575 5.143 ( -0.093 -0.185 0.184) 0.277 5.143 ( 0.093 0.185 0.184) 0.277 5.197 ( -0.048 -0.096 -0.110) 0.154 5.197 ( 0.048 0.096 -0.110) 0.154 5.278 ( 0.000 -0.000 0.523) 0.523 5.290 ( -0.000 -0.000 -0.603) 0.603 5.390 ( -0.000 -0.000 1.085) 1.085 5.410 ( -0.063 -0.126 0.006) 0.141 5.410 ( 0.063 0.126 0.006) 0.141 5.414 ( 0.000 -0.000 -1.430) 1.430 5.494 ( -0.000 -0.000 1.607) 1.607 5.521 ( -0.000 -0.000 -1.140) 1.140 5.530 ( -0.105 -0.210 -0.012) 0.235 5.530 ( 0.105 0.210 -0.012) 0.235 6.366 ( -0.193 -0.386 -0.085) 0.440 6.366 ( 0.193 0.386 -0.085) 0.440 6.460 ( -0.123 -0.246 0.050) 0.279 6.460 ( 0.123 0.246 0.050) 0.279 6.622 ( 0.000 0.000 0.203) 0.203 6.626 ( -0.020 -0.040 -0.012) 0.046 6.626 ( 0.020 0.040 -0.012) 0.046 6.626 ( 0.000 0.000 -0.214) 0.214 6.949 ( -0.022 -0.043 0.010) 0.050 6.949 ( 0.022 0.043 0.010) 0.050 6.971 ( -0.000 -0.000 0.095) 0.095 6.973 ( -0.000 -0.000 -0.083) 0.083 7.068 ( -0.036 -0.072 -0.002) 0.080 7.068 ( 0.036 0.072 -0.002) 0.080 7.312 ( -0.039 -0.078 -0.025) 0.090 7.312 ( 0.039 0.078 -0.025) 0.090 7.428 ( -0.163 -0.325 0.223) 0.427 7.428 ( 0.163 0.325 0.223) 0.427 7.468 ( -0.208 -0.416 -0.130) 0.483 7.468 ( 0.208 0.416 -0.130) 0.483 7.557 ( -0.000 -0.000 2.590) 2.590 7.609 ( -0.085 -0.170 -0.084) 0.208 7.609 ( 0.085 0.170 -0.084) 0.208 7.617 ( -0.000 -0.000 -3.360) 3.360 7.680 ( -0.111 -0.223 0.094) 0.266 7.680 ( 0.111 0.223 0.094) 0.266 7.790 ( -0.210 -0.420 -0.070) 0.475 7.790 ( 0.210 0.420 -0.070) 0.475 7.894 ( -0.000 -0.000 2.770) 2.770 7.938 ( -0.034 -0.069 0.009) 0.078 7.938 ( 0.034 0.069 0.009) 0.078 7.942 ( -0.000 -0.000 -2.082) 2.082 7.983 ( -0.000 -0.000 0.443) 0.443 7.992 ( -0.000 -0.000 -0.379) 0.379 8.610 ( -0.005 -0.011 0.002) 0.012 8.610 ( 0.005 0.011 0.002) 0.012 8.898 ( -0.000 -0.000 0.083) 0.083 8.900 ( -0.000 -0.000 -0.069) 0.069 8.984 ( -0.121 -0.242 0.353) 0.444 8.984 ( 0.121 0.242 0.353) 0.444 9.026 ( -0.136 -0.272 -0.747) 0.807 9.026 ( 0.136 0.272 -0.747) 0.807 9.088 ( -0.086 -0.173 -0.105) 0.220 9.088 ( 0.086 0.173 -0.105) 0.220 9.138 ( -0.456 -0.912 1.219) 1.589 9.138 ( 0.456 0.912 1.219) 1.589 9.181 ( -0.416 -0.831 -0.761) 1.201 9.181 ( 0.416 0.831 -0.761) 1.201 9.212 ( -0.000 -0.000 0.804) 0.804 9.234 ( -0.000 -0.000 -1.535) 1.535 9.336 ( -0.000 -0.000 2.651) 2.651 9.386 ( -0.000 -0.000 -2.362) 2.362 9.430 ( -0.147 -0.295 0.035) 0.331 9.430 ( 0.147 0.295 0.035) 0.331 9.575 ( -0.000 -0.000 1.913) 1.913 9.610 ( 0.000 -0.000 -1.505) 1.505 10.130 ( -0.173 -0.346 -0.083) 0.396 10.130 ( 0.173 0.346 -0.083) 0.396 10.743 ( -0.000 -0.000 1.995) 1.995 10.778 ( -0.242 -0.485 0.666) 0.859 10.778 ( 0.242 0.485 0.666) 0.859 10.794 ( -0.000 -0.000 -3.260) 3.260 10.889 ( -0.203 -0.407 -0.915) 1.022 10.889 ( 0.203 0.407 -0.915) 1.022 10.922 ( -0.000 -0.000 3.034) 3.034 10.968 ( -0.000 -0.000 -1.761) 1.761 11.148 ( -0.343 -0.685 0.362) 0.847 11.148 ( 0.343 0.685 0.362) 0.847 11.349 ( -0.238 -0.476 -0.078) 0.538 11.349 ( 0.238 0.476 -0.078) 0.538 15.500 ( -0.000 -0.000 0.086) 0.086 15.501 ( -0.003 -0.006 -0.004) 0.008 15.501 ( 0.003 0.006 -0.004) 0.008 15.502 ( -0.000 -0.000 -0.090) 0.090 21.135 ( -0.059 -0.118 0.015) 0.133 21.135 ( 0.059 0.118 0.015) 0.133 =================== 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 3/16848 10.0 7.116 7.116 4.639 -0.000 0.000 0.000 3/16848 20.0 3.897 3.897 1.982 -0.000 0.000 0.000 3/16848 30.0 2.408 2.408 1.271 -0.000 0.000 0.000 3/16848 40.0 1.634 1.634 0.925 -0.000 0.000 0.000 3/16848 50.0 1.207 1.207 0.723 -0.000 0.000 0.000 3/16848 60.0 0.949 0.949 0.593 -0.000 0.000 0.000 3/16848 70.0 0.782 0.782 0.503 -0.000 0.000 0.000 3/16848 80.0 0.665 0.665 0.438 -0.000 0.000 0.000 3/16848 90.0 0.579 0.579 0.388 -0.000 0.000 0.000 3/16848 100.0 0.514 0.514 0.349 -0.000 0.000 0.000 3/16848 110.0 0.462 0.462 0.318 -0.000 0.000 0.000 3/16848 120.0 0.420 0.420 0.292 -0.000 0.000 0.000 3/16848 130.0 0.386 0.386 0.270 -0.000 0.000 0.000 3/16848 140.0 0.357 0.357 0.251 -0.000 0.000 0.000 3/16848 150.0 0.332 0.332 0.235 -0.000 0.000 0.000 3/16848 160.0 0.310 0.310 0.221 -0.000 0.000 0.000 3/16848 170.0 0.292 0.292 0.209 -0.000 0.000 0.000 3/16848 180.0 0.275 0.275 0.198 -0.000 0.000 0.000 3/16848 190.0 0.260 0.260 0.188 -0.000 0.000 0.000 3/16848 200.0 0.247 0.247 0.179 -0.000 0.000 0.000 3/16848 210.0 0.235 0.235 0.171 -0.000 0.000 0.000 3/16848 220.0 0.224 0.224 0.164 -0.000 0.000 0.000 3/16848 230.0 0.215 0.215 0.157 -0.000 0.000 0.000 3/16848 240.0 0.206 0.206 0.151 -0.000 0.000 0.000 3/16848 250.0 0.197 0.197 0.145 -0.000 0.000 0.000 3/16848 260.0 0.190 0.190 0.140 -0.000 0.000 0.000 3/16848 270.0 0.183 0.183 0.135 -0.000 0.000 0.000 3/16848 280.0 0.176 0.176 0.130 -0.000 0.000 0.000 3/16848 290.0 0.170 0.170 0.126 -0.000 0.000 0.000 3/16848 300.0 0.165 0.165 0.122 -0.000 0.000 0.000 3/16848 310.0 0.159 0.159 0.118 -0.000 0.000 0.000 3/16848 320.0 0.155 0.155 0.115 -0.000 0.000 0.000 3/16848 330.0 0.150 0.150 0.112 -0.000 0.000 0.000 3/16848 340.0 0.146 0.146 0.109 -0.000 0.000 0.000 3/16848 350.0 0.141 0.141 0.106 -0.000 0.000 0.000 3/16848 360.0 0.138 0.138 0.103 -0.000 0.000 0.000 3/16848 370.0 0.134 0.134 0.100 -0.000 0.000 0.000 3/16848 380.0 0.130 0.130 0.098 -0.000 0.000 0.000 3/16848 390.0 0.127 0.127 0.095 -0.000 0.000 0.000 3/16848 400.0 0.124 0.124 0.093 -0.000 0.000 0.000 3/16848 410.0 0.121 0.121 0.091 -0.000 0.000 0.000 3/16848 420.0 0.118 0.118 0.089 -0.000 0.000 0.000 3/16848 430.0 0.115 0.115 0.087 -0.000 0.000 0.000 3/16848 440.0 0.113 0.113 0.085 -0.000 0.000 0.000 3/16848 450.0 0.110 0.110 0.083 -0.000 0.000 0.000 3/16848 460.0 0.108 0.108 0.081 -0.000 0.000 0.000 3/16848 470.0 0.106 0.106 0.080 -0.000 0.000 0.000 3/16848 480.0 0.104 0.104 0.078 -0.000 0.000 0.000 3/16848 490.0 0.101 0.101 0.077 -0.000 0.000 0.000 3/16848 500.0 0.099 0.099 0.075 -0.000 0.000 0.000 3/16848 510.0 0.097 0.097 0.074 -0.000 0.000 0.000 3/16848 520.0 0.096 0.096 0.073 -0.000 0.000 0.000 3/16848 530.0 0.094 0.094 0.071 -0.000 0.000 0.000 3/16848 540.0 0.092 0.092 0.070 -0.000 0.000 0.000 3/16848 550.0 0.090 0.090 0.069 -0.000 0.000 0.000 3/16848 560.0 0.089 0.089 0.068 -0.000 0.000 0.000 3/16848 570.0 0.087 0.087 0.066 -0.000 0.000 0.000 3/16848 580.0 0.086 0.086 0.065 -0.000 0.000 0.000 3/16848 590.0 0.084 0.084 0.064 -0.000 0.000 0.000 3/16848 600.0 0.083 0.083 0.063 -0.000 0.000 0.000 3/16848 610.0 0.082 0.082 0.062 -0.000 0.000 0.000 3/16848 620.0 0.080 0.080 0.061 -0.000 0.000 0.000 3/16848 630.0 0.079 0.079 0.060 -0.000 0.000 0.000 3/16848 640.0 0.078 0.078 0.059 -0.000 0.000 0.000 3/16848 650.0 0.077 0.077 0.059 -0.000 0.000 0.000 3/16848 660.0 0.076 0.076 0.058 -0.000 0.000 0.000 3/16848 670.0 0.074 0.074 0.057 -0.000 0.000 0.000 3/16848 680.0 0.073 0.073 0.056 -0.000 0.000 0.000 3/16848 690.0 0.072 0.072 0.055 -0.000 0.000 0.000 3/16848 700.0 0.071 0.071 0.055 -0.000 0.000 0.000 3/16848 710.0 0.070 0.070 0.054 -0.000 0.000 0.000 3/16848 720.0 0.069 0.069 0.053 -0.000 0.000 0.000 3/16848 730.0 0.068 0.068 0.052 -0.000 0.000 0.000 3/16848 740.0 0.068 0.068 0.052 -0.000 0.000 0.000 3/16848 750.0 0.067 0.067 0.051 -0.000 0.000 0.000 3/16848 760.0 0.066 0.066 0.050 -0.000 0.000 0.000 3/16848 770.0 0.065 0.065 0.050 -0.000 0.000 0.000 3/16848 780.0 0.064 0.064 0.049 -0.000 0.000 0.000 3/16848 790.0 0.063 0.063 0.049 -0.000 0.000 0.000 3/16848 800.0 0.063 0.063 0.048 -0.000 0.000 0.000 3/16848 810.0 0.062 0.062 0.047 -0.000 0.000 0.000 3/16848 820.0 0.061 0.061 0.047 -0.000 0.000 0.000 3/16848 830.0 0.060 0.060 0.046 -0.000 0.000 0.000 3/16848 840.0 0.060 0.060 0.046 -0.000 0.000 0.000 3/16848 850.0 0.059 0.059 0.045 -0.000 0.000 0.000 3/16848 860.0 0.058 0.058 0.045 -0.000 0.000 0.000 3/16848 870.0 0.058 0.058 0.044 -0.000 0.000 0.000 3/16848 880.0 0.057 0.057 0.044 -0.000 0.000 0.000 3/16848 890.0 0.056 0.056 0.043 -0.000 0.000 0.000 3/16848 900.0 0.056 0.056 0.043 -0.000 0.000 0.000 3/16848 910.0 0.055 0.055 0.042 -0.000 0.000 0.000 3/16848 920.0 0.054 0.054 0.042 -0.000 0.000 0.000 3/16848 930.0 0.054 0.054 0.042 -0.000 0.000 0.000 3/16848 940.0 0.053 0.053 0.041 -0.000 0.000 0.000 3/16848 950.0 0.053 0.053 0.041 -0.000 0.000 0.000 3/16848 960.0 0.052 0.052 0.040 -0.000 0.000 0.000 3/16848 970.0 0.052 0.052 0.040 -0.000 0.000 0.000 3/16848 980.0 0.051 0.051 0.040 -0.000 0.000 0.000 3/16848 990.0 0.051 0.051 0.039 -0.000 0.000 0.000 3/16848 1000.0 0.050 0.050 0.039 -0.000 0.000 0.000 3/16848 Thermal conductivity related properties were written into "kappa-m663.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:27:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|