----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 16:11:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.044673589999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.122117779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.626552130000000 Atomic positions (fractional): *1 Cs 0.84572549921811 0.75000000000000 0.89806799243022 132.905 2 Cs 0.65427450078189 0.25000000000000 0.39806799243022 132.905 *3 Cs 0.46357658680390 0.25000000000000 0.83187914750117 132.905 4 Cs 0.34572549921811 0.75000000000000 0.60193200756978 132.905 5 Cs 0.03642341319610 0.75000000000000 0.33187914750117 132.905 6 Cs 0.15427450078190 0.25000000000000 0.10193200756978 132.905 7 Cs 0.96357658680390 0.25000000000000 0.66812085249883 132.905 8 Cs 0.53642341319610 0.75000000000000 0.16812085249883 132.905 *9 Mo 0.25296250208879 0.75000000000000 0.92147411692449 95.960 10 Mo 0.24703749791121 0.25000000000000 0.42147411692449 95.960 11 Mo 0.74703749791121 0.25000000000000 0.07852588307551 95.960 12 Mo 0.75296250208879 0.75000000000000 0.57852588307551 95.960 *13 S 0.66414630201917 0.99899774300525 0.64946705724556 32.065 14 S 0.33585369798083 0.00100225699475 0.35053294275444 32.065 *15 S 0.96783744954729 0.75000000000000 0.60721137655074 32.065 16 S 0.83585369798083 0.00100225699475 0.14946705724556 32.065 *17 S 0.21172395609840 0.75000000000000 0.09113380004652 32.065 18 S 0.78827604390160 0.25000000000000 0.90886619995348 32.065 19 S 0.28827604390160 0.25000000000000 0.59113380004652 32.065 20 S 0.16414630201916 0.99899774300525 0.85053294275444 32.065 21 S 0.33585369798083 0.49899774300525 0.35053294275444 32.065 22 S 0.03216255045271 0.25000000000000 0.39278862344926 32.065 23 S 0.46783744954729 0.75000000000000 0.89278862344926 32.065 24 S 0.66414630201917 0.50100225699475 0.64946705724556 32.065 25 S 0.71172395609840 0.75000000000000 0.40886619995348 32.065 26 S 0.16414630201916 0.50100225699475 0.85053294275444 32.065 27 S 0.83585369798083 0.49899774300525 0.14946705724556 32.065 28 S 0.53216255045271 0.25000000000000 0.10721137655074 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.044673589999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.122117779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.626552130000000 Atomic positions (fractional): *1 Cs 0.84572549921811 0.75000000000000 0.89806799243022 132.905 > 1 2 Cs 0.65427450078189 0.25000000000000 0.39806799243022 132.905 > 2 *3 Cs 0.46357658680390 0.25000000000000 0.83187914750117 132.905 > 3 4 Cs 0.34572549921811 0.75000000000000 0.60193200756978 132.905 > 4 5 Cs 0.03642341319610 0.75000000000000 0.33187914750117 132.905 > 5 6 Cs 0.15427450078190 0.25000000000000 0.10193200756978 132.905 > 6 7 Cs 0.96357658680390 0.25000000000000 0.66812085249883 132.905 > 7 8 Cs 0.53642341319610 0.75000000000000 0.16812085249883 132.905 > 8 *9 Mo 0.25296250208879 0.75000000000000 0.92147411692449 95.960 > 9 10 Mo 0.24703749791121 0.25000000000000 0.42147411692449 95.960 > 10 11 Mo 0.74703749791121 0.25000000000000 0.07852588307551 95.960 > 11 12 Mo 0.75296250208879 0.75000000000000 0.57852588307551 95.960 > 12 *13 S 0.66414630201917 0.99899774300525 0.64946705724556 32.065 > 13 14 S 0.33585369798083 0.00100225699475 0.35053294275444 32.065 > 14 *15 S 0.96783744954729 0.75000000000000 0.60721137655074 32.065 > 15 16 S 0.83585369798083 0.00100225699475 0.14946705724556 32.065 > 16 *17 S 0.21172395609840 0.75000000000000 0.09113380004652 32.065 > 17 18 S 0.78827604390160 0.25000000000000 0.90886619995348 32.065 > 18 19 S 0.28827604390160 0.25000000000000 0.59113380004652 32.065 > 19 20 S 0.16414630201916 0.99899774300525 0.85053294275444 32.065 > 20 21 S 0.33585369798083 0.49899774300525 0.35053294275444 32.065 > 21 22 S 0.03216255045271 0.25000000000000 0.39278862344926 32.065 > 22 23 S 0.46783744954729 0.75000000000000 0.89278862344926 32.065 > 23 24 S 0.66414630201917 0.50100225699475 0.64946705724556 32.065 > 24 25 S 0.71172395609840 0.75000000000000 0.40886619995348 32.065 > 25 26 S 0.16414630201916 0.50100225699475 0.85053294275444 32.065 > 26 27 S 0.83585369798083 0.49899774300525 0.14946705724556 32.065 > 27 28 S 0.53216255045271 0.25000000000000 0.10721137655074 32.065 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 20.089347179999997 0.000000000000000 0.000000000000000 b 0.000000000000000 14.244235559999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.626552130000000 Atomic positions (fractional): *1 Cs 0.42286274960905 0.37500000000000 0.89806799243022 132.905 > 1 2 Cs 0.92286274960905 0.37500000000000 0.89806799243022 132.905 > 1 3 Cs 0.42286274960905 0.87500000000000 0.89806799243022 132.905 > 1 4 Cs 0.92286274960905 0.87500000000000 0.89806799243022 132.905 > 1 5 Cs 0.32713725039095 0.12500000000000 0.39806799243022 132.905 > 2 6 Cs 0.82713725039095 0.12500000000000 0.39806799243022 132.905 > 2 7 Cs 0.32713725039095 0.62500000000000 0.39806799243022 132.905 > 2 8 Cs 0.82713725039095 0.62500000000000 0.39806799243022 132.905 > 2 *9 Cs 0.23178829340195 0.12500000000000 0.83187914750117 132.905 > 3 10 Cs 0.73178829340195 0.12500000000000 0.83187914750117 132.905 > 3 11 Cs 0.23178829340195 0.62500000000000 0.83187914750117 132.905 > 3 12 Cs 0.73178829340195 0.62500000000000 0.83187914750117 132.905 > 3 13 Cs 0.17286274960905 0.37500000000000 0.60193200756978 132.905 > 4 14 Cs 0.67286274960905 0.37500000000000 0.60193200756978 132.905 > 4 15 Cs 0.17286274960905 0.87500000000000 0.60193200756978 132.905 > 4 16 Cs 0.67286274960905 0.87500000000000 0.60193200756978 132.905 > 4 17 Cs 0.01821170659805 0.37500000000000 0.33187914750117 132.905 > 5 18 Cs 0.51821170659805 0.37500000000000 0.33187914750117 132.905 > 5 19 Cs 0.01821170659805 0.87500000000000 0.33187914750117 132.905 > 5 20 Cs 0.51821170659805 0.87500000000000 0.33187914750117 132.905 > 5 21 Cs 0.07713725039095 0.12500000000000 0.10193200756978 132.905 > 6 22 Cs 0.57713725039095 0.12500000000000 0.10193200756978 132.905 > 6 23 Cs 0.07713725039095 0.62500000000000 0.10193200756978 132.905 > 6 24 Cs 0.57713725039095 0.62500000000000 0.10193200756978 132.905 > 6 25 Cs 0.48178829340195 0.12500000000000 0.66812085249883 132.905 > 7 26 Cs 0.98178829340195 0.12500000000000 0.66812085249883 132.905 > 7 27 Cs 0.48178829340195 0.62500000000000 0.66812085249883 132.905 > 7 28 Cs 0.98178829340195 0.62500000000000 0.66812085249883 132.905 > 7 29 Cs 0.26821170659805 0.37500000000000 0.16812085249883 132.905 > 8 30 Cs 0.76821170659805 0.37500000000000 0.16812085249883 132.905 > 8 31 Cs 0.26821170659805 0.87500000000000 0.16812085249883 132.905 > 8 32 Cs 0.76821170659805 0.87500000000000 0.16812085249883 132.905 > 8 *33 Mo 0.12648125104439 0.37500000000000 0.92147411692449 95.960 > 9 34 Mo 0.62648125104439 0.37500000000000 0.92147411692449 95.960 > 9 35 Mo 0.12648125104439 0.87500000000000 0.92147411692449 95.960 > 9 36 Mo 0.62648125104439 0.87500000000000 0.92147411692449 95.960 > 9 37 Mo 0.12351874895561 0.12500000000000 0.42147411692449 95.960 > 10 38 Mo 0.62351874895561 0.12500000000000 0.42147411692449 95.960 > 10 39 Mo 0.12351874895561 0.62500000000000 0.42147411692449 95.960 > 10 40 Mo 0.62351874895561 0.62500000000000 0.42147411692449 95.960 > 10 41 Mo 0.37351874895561 0.12500000000000 0.07852588307551 95.960 > 11 42 Mo 0.87351874895561 0.12500000000000 0.07852588307551 95.960 > 11 43 Mo 0.37351874895561 0.62500000000000 0.07852588307551 95.960 > 11 44 Mo 0.87351874895561 0.62500000000000 0.07852588307551 95.960 > 11 45 Mo 0.37648125104439 0.37500000000000 0.57852588307551 95.960 > 12 46 Mo 0.87648125104439 0.37500000000000 0.57852588307551 95.960 > 12 47 Mo 0.37648125104439 0.87500000000000 0.57852588307551 95.960 > 12 48 Mo 0.87648125104439 0.87500000000000 0.57852588307551 95.960 > 12 *49 S 0.33207315100958 0.49949887150263 0.64946705724556 32.065 > 13 50 S 0.83207315100958 0.49949887150263 0.64946705724556 32.065 > 13 51 S 0.33207315100958 0.99949887150263 0.64946705724556 32.065 > 13 52 S 0.83207315100958 0.99949887150263 0.64946705724556 32.065 > 13 53 S 0.16792684899042 0.00050112849737 0.35053294275444 32.065 > 14 54 S 0.66792684899042 0.00050112849737 0.35053294275444 32.065 > 14 55 S 0.16792684899042 0.50050112849737 0.35053294275444 32.065 > 14 56 S 0.66792684899042 0.50050112849737 0.35053294275444 32.065 > 14 *57 S 0.48391872477364 0.37500000000000 0.60721137655074 32.065 > 15 58 S 0.98391872477364 0.37500000000000 0.60721137655074 32.065 > 15 59 S 0.48391872477364 0.87500000000000 0.60721137655074 32.065 > 15 60 S 0.98391872477364 0.87500000000000 0.60721137655074 32.065 > 15 61 S 0.41792684899042 0.00050112849737 0.14946705724556 32.065 > 16 62 S 0.91792684899042 0.00050112849737 0.14946705724556 32.065 > 16 63 S 0.41792684899042 0.50050112849737 0.14946705724556 32.065 > 16 64 S 0.91792684899042 0.50050112849737 0.14946705724556 32.065 > 16 *65 S 0.10586197804920 0.37500000000000 0.09113380004652 32.065 > 17 66 S 0.60586197804920 0.37500000000000 0.09113380004652 32.065 > 17 67 S 0.10586197804920 0.87500000000000 0.09113380004652 32.065 > 17 68 S 0.60586197804920 0.87500000000000 0.09113380004652 32.065 > 17 69 S 0.39413802195080 0.12500000000000 0.90886619995348 32.065 > 18 70 S 0.89413802195080 0.12500000000000 0.90886619995348 32.065 > 18 71 S 0.39413802195080 0.62500000000000 0.90886619995348 32.065 > 18 72 S 0.89413802195080 0.62500000000000 0.90886619995348 32.065 > 18 73 S 0.14413802195080 0.12500000000000 0.59113380004652 32.065 > 19 74 S 0.64413802195080 0.12500000000000 0.59113380004652 32.065 > 19 75 S 0.14413802195080 0.62500000000000 0.59113380004652 32.065 > 19 76 S 0.64413802195080 0.62500000000000 0.59113380004652 32.065 > 19 77 S 0.08207315100958 0.49949887150263 0.85053294275444 32.065 > 20 78 S 0.58207315100958 0.49949887150263 0.85053294275444 32.065 > 20 79 S 0.08207315100958 0.99949887150263 0.85053294275444 32.065 > 20 80 S 0.58207315100958 0.99949887150263 0.85053294275444 32.065 > 20 81 S 0.16792684899042 0.24949887150263 0.35053294275444 32.065 > 21 82 S 0.66792684899042 0.24949887150263 0.35053294275444 32.065 > 21 83 S 0.16792684899042 0.74949887150263 0.35053294275444 32.065 > 21 84 S 0.66792684899042 0.74949887150263 0.35053294275444 32.065 > 21 85 S 0.01608127522636 0.12500000000000 0.39278862344926 32.065 > 22 86 S 0.51608127522636 0.12500000000000 0.39278862344926 32.065 > 22 87 S 0.01608127522636 0.62500000000000 0.39278862344926 32.065 > 22 88 S 0.51608127522636 0.62500000000000 0.39278862344926 32.065 > 22 89 S 0.23391872477364 0.37500000000000 0.89278862344926 32.065 > 23 90 S 0.73391872477364 0.37500000000000 0.89278862344926 32.065 > 23 91 S 0.23391872477364 0.87500000000000 0.89278862344926 32.065 > 23 92 S 0.73391872477364 0.87500000000000 0.89278862344926 32.065 > 23 93 S 0.33207315100958 0.25050112849737 0.64946705724556 32.065 > 24 94 S 0.83207315100958 0.25050112849737 0.64946705724556 32.065 > 24 95 S 0.33207315100958 0.75050112849737 0.64946705724556 32.065 > 24 96 S 0.83207315100958 0.75050112849737 0.64946705724556 32.065 > 24 97 S 0.35586197804920 0.37500000000000 0.40886619995348 32.065 > 25 98 S 0.85586197804920 0.37500000000000 0.40886619995348 32.065 > 25 99 S 0.35586197804920 0.87500000000000 0.40886619995348 32.065 > 25 100 S 0.85586197804920 0.87500000000000 0.40886619995348 32.065 > 25 101 S 0.08207315100958 0.25050112849737 0.85053294275444 32.065 > 26 102 S 0.58207315100958 0.25050112849737 0.85053294275444 32.065 > 26 103 S 0.08207315100958 0.75050112849737 0.85053294275444 32.065 > 26 104 S 0.58207315100958 0.75050112849737 0.85053294275444 32.065 > 26 105 S 0.41792684899042 0.24949887150263 0.14946705724556 32.065 > 27 106 S 0.91792684899042 0.24949887150263 0.14946705724556 32.065 > 27 107 S 0.41792684899042 0.74949887150263 0.14946705724556 32.065 > 27 108 S 0.91792684899042 0.74949887150263 0.14946705724556 32.065 > 27 109 S 0.26608127522636 0.12500000000000 0.10721137655074 32.065 > 28 110 S 0.76608127522636 0.12500000000000 0.10721137655074 32.065 > 28 111 S 0.26608127522636 0.62500000000000 0.10721137655074 32.065 > 28 112 S 0.76608127522636 0.62500000000000 0.10721137655074 32.065 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2069536 0.0000000 0.0000000 0.0000000 4.5533987 0.0000000 0.0000000 0.0000000 4.3824506 -------------------------- Born effective charges -------------------------- 1 Cs 1.4560976 0.0000000 -0.0276490 0.0000000 1.2667457 0.0000000 0.0013341 0.0000000 1.2775289 2 Cs 1.4560976 0.0000000 0.0276490 0.0000000 1.2667457 0.0000000 -0.0013341 0.0000000 1.2775289 3 Cs 1.3236466 0.0000000 0.0850354 0.0000000 1.5240564 0.0000000 0.1275650 0.0000000 1.4502399 4 Cs 1.4560976 0.0000000 0.0276490 0.0000000 1.2667457 0.0000000 -0.0013341 0.0000000 1.2775289 5 Cs 1.3236466 0.0000000 -0.0850354 0.0000000 1.5240564 0.0000000 -0.1275650 0.0000000 1.4502399 6 Cs 1.4560976 0.0000000 -0.0276490 0.0000000 1.2667457 0.0000000 0.0013341 0.0000000 1.2775289 7 Cs 1.3236466 0.0000000 -0.0850354 0.0000000 1.5240564 0.0000000 -0.1275650 0.0000000 1.4502399 8 Cs 1.3236466 0.0000000 0.0850354 0.0000000 1.5240564 0.0000000 0.1275650 0.0000000 1.4502399 9 Mo 2.1712299 0.0000000 -0.0864820 0.0000000 2.4335614 0.0000000 -0.0663008 0.0000000 2.0815906 10 Mo 2.1712299 0.0000000 0.0864820 0.0000000 2.4335614 0.0000000 0.0663008 0.0000000 2.0815906 11 Mo 2.1712299 0.0000000 -0.0864820 0.0000000 2.4335614 0.0000000 -0.0663008 0.0000000 2.0815906 12 Mo 2.1712299 0.0000000 0.0864820 0.0000000 2.4335614 0.0000000 0.0663008 0.0000000 2.0815906 13 S -0.8710608 0.6697305 0.3806558 0.7984897 -2.1128250 -0.7982362 0.3054122 -0.7277901 -0.8005485 14 S -0.8710608 0.6697305 0.3806558 0.7984897 -2.1128250 -0.7982362 0.3054122 -0.7277901 -0.8005485 15 S -2.6486043 0.0000000 -0.2358183 0.0000000 -0.4577620 0.0000000 -0.3146910 0.0000000 -0.5569842 16 S -0.8710608 0.6697305 -0.3806558 0.7984897 -2.1128250 0.7982362 -0.3054122 0.7277901 -0.8005485 17 S -0.5602483 0.0000000 0.4593942 0.0000000 -0.5409516 0.0000000 0.3849242 0.0000000 -2.6512781 18 S -0.5602483 0.0000000 0.4593942 0.0000000 -0.5409516 0.0000000 0.3849242 0.0000000 -2.6512781 19 S -0.5602483 0.0000000 -0.4593942 0.0000000 -0.5409516 0.0000000 -0.3849242 0.0000000 -2.6512781 20 S -0.8710608 0.6697305 -0.3806558 0.7984897 -2.1128250 0.7982362 -0.3054122 0.7277901 -0.8005485 21 S -0.8710608 -0.6697305 0.3806558 -0.7984897 -2.1128250 0.7982362 0.3054122 0.7277901 -0.8005485 22 S -2.6486043 0.0000000 -0.2358183 0.0000000 -0.4577620 0.0000000 -0.3146910 0.0000000 -0.5569842 23 S -2.6486043 0.0000000 0.2358183 0.0000000 -0.4577620 0.0000000 0.3146910 0.0000000 -0.5569842 24 S -0.8710608 -0.6697305 0.3806558 -0.7984897 -2.1128250 0.7982362 0.3054122 0.7277901 -0.8005485 25 S -0.5602483 0.0000000 -0.4593942 0.0000000 -0.5409516 0.0000000 -0.3849242 0.0000000 -2.6512781 26 S -0.8710608 -0.6697305 -0.3806558 -0.7984897 -2.1128250 -0.7982362 -0.3054122 -0.7277901 -0.8005485 27 S -0.8710608 -0.6697305 -0.3806558 -0.7984897 -2.1128250 -0.7982362 -0.3054122 -0.7277901 -0.8005485 28 S -2.6486043 0.0000000 0.2358183 0.0000000 -0.4577620 0.0000000 0.3146910 0.0000000 -0.5569842 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1898 Number of blocks in projector: 1898 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.031 Solver_block: 200 / 480 - Time: 3.049 Solver_block: 300 / 480 - Time: 3.048 Solver_block: 400 / 480 - Time: 3.049 Solver_block: 480 / 480 - Time: 2.471 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.702 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1898 Number of blocks in projector: 1898 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 16:11:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 16:11:39]------------------------- 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): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.044673589999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.122117779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.626552130000000 Atomic positions (fractional): 1 Cs 0.84572549921811 0.75000000000000 0.89806799243022 132.905 2 Cs 0.65427450078189 0.25000000000000 0.39806799243022 132.905 3 Cs 0.46357658680390 0.25000000000000 0.83187914750117 132.905 4 Cs 0.34572549921811 0.75000000000000 0.60193200756978 132.905 5 Cs 0.03642341319610 0.75000000000000 0.33187914750117 132.905 6 Cs 0.15427450078190 0.25000000000000 0.10193200756978 132.905 7 Cs 0.96357658680390 0.25000000000000 0.66812085249883 132.905 8 Cs 0.53642341319610 0.75000000000000 0.16812085249883 132.905 9 Mo 0.25296250208879 0.75000000000000 0.92147411692449 95.960 10 Mo 0.24703749791121 0.25000000000000 0.42147411692449 95.960 11 Mo 0.74703749791121 0.25000000000000 0.07852588307551 95.960 12 Mo 0.75296250208879 0.75000000000000 0.57852588307551 95.960 13 S 0.66414630201917 0.99899774300525 0.64946705724556 32.065 14 S 0.33585369798083 0.00100225699475 0.35053294275444 32.065 15 S 0.96783744954729 0.75000000000000 0.60721137655074 32.065 16 S 0.83585369798083 0.00100225699475 0.14946705724556 32.065 17 S 0.21172395609840 0.75000000000000 0.09113380004652 32.065 18 S 0.78827604390160 0.25000000000000 0.90886619995348 32.065 19 S 0.28827604390160 0.25000000000000 0.59113380004652 32.065 20 S 0.16414630201916 0.99899774300525 0.85053294275444 32.065 21 S 0.33585369798083 0.49899774300525 0.35053294275444 32.065 22 S 0.03216255045271 0.25000000000000 0.39278862344926 32.065 23 S 0.46783744954729 0.75000000000000 0.89278862344926 32.065 24 S 0.66414630201917 0.50100225699475 0.64946705724556 32.065 25 S 0.71172395609840 0.75000000000000 0.40886619995348 32.065 26 S 0.16414630201916 0.50100225699475 0.85053294275444 32.065 27 S 0.83585369798083 0.49899774300525 0.14946705724556 32.065 28 S 0.53216255045271 0.25000000000000 0.10721137655074 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.089347179999997 0.000000000000000 0.000000000000000 b 0.000000000000000 14.244235559999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.626552130000000 Atomic positions (fractional): 1 Cs 0.42286274960905 0.37500000000000 0.89806799243022 132.905 > 1 2 Cs 0.92286274960905 0.37500000000000 0.89806799243022 132.905 > 1 3 Cs 0.42286274960905 0.87500000000000 0.89806799243022 132.905 > 1 4 Cs 0.92286274960905 0.87500000000000 0.89806799243022 132.905 > 1 5 Cs 0.32713725039095 0.12500000000000 0.39806799243022 132.905 > 5 6 Cs 0.82713725039095 0.12500000000000 0.39806799243022 132.905 > 5 7 Cs 0.32713725039095 0.62500000000000 0.39806799243022 132.905 > 5 8 Cs 0.82713725039095 0.62500000000000 0.39806799243022 132.905 > 5 9 Cs 0.23178829340195 0.12500000000000 0.83187914750117 132.905 > 9 10 Cs 0.73178829340195 0.12500000000000 0.83187914750117 132.905 > 9 11 Cs 0.23178829340195 0.62500000000000 0.83187914750117 132.905 > 9 12 Cs 0.73178829340195 0.62500000000000 0.83187914750117 132.905 > 9 13 Cs 0.17286274960905 0.37500000000000 0.60193200756978 132.905 > 13 14 Cs 0.67286274960905 0.37500000000000 0.60193200756978 132.905 > 13 15 Cs 0.17286274960905 0.87500000000000 0.60193200756978 132.905 > 13 16 Cs 0.67286274960905 0.87500000000000 0.60193200756978 132.905 > 13 17 Cs 0.01821170659805 0.37500000000000 0.33187914750117 132.905 > 17 18 Cs 0.51821170659805 0.37500000000000 0.33187914750117 132.905 > 17 19 Cs 0.01821170659805 0.87500000000000 0.33187914750117 132.905 > 17 20 Cs 0.51821170659805 0.87500000000000 0.33187914750117 132.905 > 17 21 Cs 0.07713725039095 0.12500000000000 0.10193200756978 132.905 > 21 22 Cs 0.57713725039095 0.12500000000000 0.10193200756978 132.905 > 21 23 Cs 0.07713725039095 0.62500000000000 0.10193200756978 132.905 > 21 24 Cs 0.57713725039095 0.62500000000000 0.10193200756978 132.905 > 21 25 Cs 0.48178829340195 0.12500000000000 0.66812085249883 132.905 > 25 26 Cs 0.98178829340195 0.12500000000000 0.66812085249883 132.905 > 25 27 Cs 0.48178829340195 0.62500000000000 0.66812085249883 132.905 > 25 28 Cs 0.98178829340195 0.62500000000000 0.66812085249883 132.905 > 25 29 Cs 0.26821170659805 0.37500000000000 0.16812085249883 132.905 > 29 30 Cs 0.76821170659805 0.37500000000000 0.16812085249883 132.905 > 29 31 Cs 0.26821170659805 0.87500000000000 0.16812085249883 132.905 > 29 32 Cs 0.76821170659805 0.87500000000000 0.16812085249883 132.905 > 29 33 Mo 0.12648125104439 0.37500000000000 0.92147411692449 95.960 > 33 34 Mo 0.62648125104439 0.37500000000000 0.92147411692449 95.960 > 33 35 Mo 0.12648125104439 0.87500000000000 0.92147411692449 95.960 > 33 36 Mo 0.62648125104439 0.87500000000000 0.92147411692449 95.960 > 33 37 Mo 0.12351874895561 0.12500000000000 0.42147411692449 95.960 > 37 38 Mo 0.62351874895561 0.12500000000000 0.42147411692449 95.960 > 37 39 Mo 0.12351874895561 0.62500000000000 0.42147411692449 95.960 > 37 40 Mo 0.62351874895561 0.62500000000000 0.42147411692449 95.960 > 37 41 Mo 0.37351874895561 0.12500000000000 0.07852588307551 95.960 > 41 42 Mo 0.87351874895561 0.12500000000000 0.07852588307551 95.960 > 41 43 Mo 0.37351874895561 0.62500000000000 0.07852588307551 95.960 > 41 44 Mo 0.87351874895561 0.62500000000000 0.07852588307551 95.960 > 41 45 Mo 0.37648125104439 0.37500000000000 0.57852588307551 95.960 > 45 46 Mo 0.87648125104439 0.37500000000000 0.57852588307551 95.960 > 45 47 Mo 0.37648125104439 0.87500000000000 0.57852588307551 95.960 > 45 48 Mo 0.87648125104439 0.87500000000000 0.57852588307551 95.960 > 45 49 S 0.33207315100958 0.49949887150263 0.64946705724556 32.065 > 49 50 S 0.83207315100958 0.49949887150263 0.64946705724556 32.065 > 49 51 S 0.33207315100958 0.99949887150263 0.64946705724556 32.065 > 49 52 S 0.83207315100958 0.99949887150263 0.64946705724556 32.065 > 49 53 S 0.16792684899042 0.00050112849737 0.35053294275444 32.065 > 53 54 S 0.66792684899042 0.00050112849737 0.35053294275444 32.065 > 53 55 S 0.16792684899042 0.50050112849737 0.35053294275444 32.065 > 53 56 S 0.66792684899042 0.50050112849737 0.35053294275444 32.065 > 53 57 S 0.48391872477364 0.37500000000000 0.60721137655074 32.065 > 57 58 S 0.98391872477364 0.37500000000000 0.60721137655074 32.065 > 57 59 S 0.48391872477364 0.87500000000000 0.60721137655074 32.065 > 57 60 S 0.98391872477364 0.87500000000000 0.60721137655074 32.065 > 57 61 S 0.41792684899042 0.00050112849737 0.14946705724556 32.065 > 61 62 S 0.91792684899042 0.00050112849737 0.14946705724556 32.065 > 61 63 S 0.41792684899042 0.50050112849737 0.14946705724556 32.065 > 61 64 S 0.91792684899042 0.50050112849737 0.14946705724556 32.065 > 61 65 S 0.10586197804920 0.37500000000000 0.09113380004652 32.065 > 65 66 S 0.60586197804920 0.37500000000000 0.09113380004652 32.065 > 65 67 S 0.10586197804920 0.87500000000000 0.09113380004652 32.065 > 65 68 S 0.60586197804920 0.87500000000000 0.09113380004652 32.065 > 65 69 S 0.39413802195080 0.12500000000000 0.90886619995348 32.065 > 69 70 S 0.89413802195080 0.12500000000000 0.90886619995348 32.065 > 69 71 S 0.39413802195080 0.62500000000000 0.90886619995348 32.065 > 69 72 S 0.89413802195080 0.62500000000000 0.90886619995348 32.065 > 69 73 S 0.14413802195080 0.12500000000000 0.59113380004652 32.065 > 73 74 S 0.64413802195080 0.12500000000000 0.59113380004652 32.065 > 73 75 S 0.14413802195080 0.62500000000000 0.59113380004652 32.065 > 73 76 S 0.64413802195080 0.62500000000000 0.59113380004652 32.065 > 73 77 S 0.08207315100958 0.49949887150263 0.85053294275444 32.065 > 77 78 S 0.58207315100958 0.49949887150263 0.85053294275444 32.065 > 77 79 S 0.08207315100958 0.99949887150263 0.85053294275444 32.065 > 77 80 S 0.58207315100958 0.99949887150263 0.85053294275444 32.065 > 77 81 S 0.16792684899042 0.24949887150263 0.35053294275444 32.065 > 81 82 S 0.66792684899042 0.24949887150263 0.35053294275444 32.065 > 81 83 S 0.16792684899042 0.74949887150263 0.35053294275444 32.065 > 81 84 S 0.66792684899042 0.74949887150263 0.35053294275444 32.065 > 81 85 S 0.01608127522636 0.12500000000000 0.39278862344926 32.065 > 85 86 S 0.51608127522636 0.12500000000000 0.39278862344926 32.065 > 85 87 S 0.01608127522636 0.62500000000000 0.39278862344926 32.065 > 85 88 S 0.51608127522636 0.62500000000000 0.39278862344926 32.065 > 85 89 S 0.23391872477364 0.37500000000000 0.89278862344926 32.065 > 89 90 S 0.73391872477364 0.37500000000000 0.89278862344926 32.065 > 89 91 S 0.23391872477364 0.87500000000000 0.89278862344926 32.065 > 89 92 S 0.73391872477364 0.87500000000000 0.89278862344926 32.065 > 89 93 S 0.33207315100958 0.25050112849737 0.64946705724556 32.065 > 93 94 S 0.83207315100958 0.25050112849737 0.64946705724556 32.065 > 93 95 S 0.33207315100958 0.75050112849737 0.64946705724556 32.065 > 93 96 S 0.83207315100958 0.75050112849737 0.64946705724556 32.065 > 93 97 S 0.35586197804920 0.37500000000000 0.40886619995348 32.065 > 97 98 S 0.85586197804920 0.37500000000000 0.40886619995348 32.065 > 97 99 S 0.35586197804920 0.87500000000000 0.40886619995348 32.065 > 97 100 S 0.85586197804920 0.87500000000000 0.40886619995348 32.065 > 97 101 S 0.08207315100958 0.25050112849737 0.85053294275444 32.065 > 101 102 S 0.58207315100958 0.25050112849737 0.85053294275444 32.065 > 101 103 S 0.08207315100958 0.75050112849737 0.85053294275444 32.065 > 101 104 S 0.58207315100958 0.75050112849737 0.85053294275444 32.065 > 101 105 S 0.41792684899042 0.24949887150263 0.14946705724556 32.065 > 105 106 S 0.91792684899042 0.24949887150263 0.14946705724556 32.065 > 105 107 S 0.41792684899042 0.74949887150263 0.14946705724556 32.065 > 105 108 S 0.91792684899042 0.74949887150263 0.14946705724556 32.065 > 105 109 S 0.26608127522636 0.12500000000000 0.10721137655074 32.065 > 109 110 S 0.76608127522636 0.12500000000000 0.10721137655074 32.065 > 109 111 S 0.26608127522636 0.62500000000000 0.10721137655074 32.065 > 109 112 S 0.76608127522636 0.62500000000000 0.10721137655074 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2069536 0.0000000 0.0000000 0.0000000 4.5533987 0.0000000 0.0000000 0.0000000 4.3824506 -------------------------- Born effective charges -------------------------- 1 Cs 1.4560976 0.0000000 -0.0276490 0.0000000 1.2667457 0.0000000 0.0013341 0.0000000 1.2775289 2 Cs 1.4560976 0.0000000 0.0276490 0.0000000 1.2667457 0.0000000 -0.0013341 0.0000000 1.2775289 3 Cs 1.3236466 0.0000000 0.0850354 0.0000000 1.5240564 0.0000000 0.1275650 0.0000000 1.4502399 4 Cs 1.4560976 0.0000000 0.0276490 0.0000000 1.2667457 0.0000000 -0.0013341 0.0000000 1.2775289 5 Cs 1.3236466 0.0000000 -0.0850354 0.0000000 1.5240564 0.0000000 -0.1275650 0.0000000 1.4502399 6 Cs 1.4560976 0.0000000 -0.0276490 0.0000000 1.2667457 0.0000000 0.0013341 0.0000000 1.2775289 7 Cs 1.3236466 0.0000000 -0.0850354 0.0000000 1.5240564 0.0000000 -0.1275650 0.0000000 1.4502399 8 Cs 1.3236466 0.0000000 0.0850354 0.0000000 1.5240564 0.0000000 0.1275650 0.0000000 1.4502399 9 Mo 2.1712299 0.0000000 -0.0864820 0.0000000 2.4335614 0.0000000 -0.0663008 0.0000000 2.0815906 10 Mo 2.1712299 0.0000000 0.0864820 0.0000000 2.4335614 0.0000000 0.0663008 0.0000000 2.0815906 11 Mo 2.1712299 0.0000000 -0.0864820 0.0000000 2.4335614 0.0000000 -0.0663008 0.0000000 2.0815906 12 Mo 2.1712299 0.0000000 0.0864820 0.0000000 2.4335614 0.0000000 0.0663008 0.0000000 2.0815906 13 S -0.8710608 0.6697305 0.3806558 0.7984897 -2.1128250 -0.7982362 0.3054122 -0.7277901 -0.8005485 14 S -0.8710608 0.6697305 0.3806558 0.7984897 -2.1128250 -0.7982362 0.3054122 -0.7277901 -0.8005485 15 S -2.6486043 0.0000000 -0.2358183 0.0000000 -0.4577620 0.0000000 -0.3146910 0.0000000 -0.5569842 16 S -0.8710608 0.6697305 -0.3806558 0.7984897 -2.1128250 0.7982362 -0.3054122 0.7277901 -0.8005485 17 S -0.5602483 0.0000000 0.4593942 0.0000000 -0.5409516 0.0000000 0.3849242 0.0000000 -2.6512781 18 S -0.5602483 0.0000000 0.4593942 0.0000000 -0.5409516 0.0000000 0.3849242 0.0000000 -2.6512781 19 S -0.5602483 0.0000000 -0.4593942 0.0000000 -0.5409516 0.0000000 -0.3849242 0.0000000 -2.6512781 20 S -0.8710608 0.6697305 -0.3806558 0.7984897 -2.1128250 0.7982362 -0.3054122 0.7277901 -0.8005485 21 S -0.8710608 -0.6697305 0.3806558 -0.7984897 -2.1128250 0.7982362 0.3054122 0.7277901 -0.8005485 22 S -2.6486043 0.0000000 -0.2358183 0.0000000 -0.4577620 0.0000000 -0.3146910 0.0000000 -0.5569842 23 S -2.6486043 0.0000000 0.2358183 0.0000000 -0.4577620 0.0000000 0.3146910 0.0000000 -0.5569842 24 S -0.8710608 -0.6697305 0.3806558 -0.7984897 -2.1128250 0.7982362 0.3054122 0.7277901 -0.8005485 25 S -0.5602483 0.0000000 -0.4593942 0.0000000 -0.5409516 0.0000000 -0.3849242 0.0000000 -2.6512781 26 S -0.8710608 -0.6697305 -0.3806558 -0.7984897 -2.1128250 -0.7982362 -0.3054122 -0.7277901 -0.8005485 27 S -0.8710608 -0.6697305 -0.3806558 -0.7984897 -2.1128250 -0.7982362 -0.3054122 -0.7277901 -0.8005485 28 S -2.6486043 0.0000000 0.2358183 0.0000000 -0.4577620 0.0000000 0.3146910 0.0000000 -0.5569842 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (xxx) 0.00000002 (xxx) 0.00000002 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) 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 16:12:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 16:12:03]------------------------- 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): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.044673589999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.122117779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.626552130000000 Atomic positions (fractional): 1 Cs 0.84572549921811 0.75000000000000 0.89806799243022 132.905 2 Cs 0.65427450078189 0.25000000000000 0.39806799243022 132.905 3 Cs 0.46357658680390 0.25000000000000 0.83187914750117 132.905 4 Cs 0.34572549921811 0.75000000000000 0.60193200756978 132.905 5 Cs 0.03642341319610 0.75000000000000 0.33187914750117 132.905 6 Cs 0.15427450078190 0.25000000000000 0.10193200756978 132.905 7 Cs 0.96357658680390 0.25000000000000 0.66812085249883 132.905 8 Cs 0.53642341319610 0.75000000000000 0.16812085249883 132.905 9 Mo 0.25296250208879 0.75000000000000 0.92147411692449 95.960 10 Mo 0.24703749791121 0.25000000000000 0.42147411692449 95.960 11 Mo 0.74703749791121 0.25000000000000 0.07852588307551 95.960 12 Mo 0.75296250208879 0.75000000000000 0.57852588307551 95.960 13 S 0.66414630201917 0.99899774300525 0.64946705724556 32.065 14 S 0.33585369798083 0.00100225699475 0.35053294275444 32.065 15 S 0.96783744954729 0.75000000000000 0.60721137655074 32.065 16 S 0.83585369798083 0.00100225699475 0.14946705724556 32.065 17 S 0.21172395609840 0.75000000000000 0.09113380004652 32.065 18 S 0.78827604390160 0.25000000000000 0.90886619995348 32.065 19 S 0.28827604390160 0.25000000000000 0.59113380004652 32.065 20 S 0.16414630201916 0.99899774300525 0.85053294275444 32.065 21 S 0.33585369798083 0.49899774300525 0.35053294275444 32.065 22 S 0.03216255045271 0.25000000000000 0.39278862344926 32.065 23 S 0.46783744954729 0.75000000000000 0.89278862344926 32.065 24 S 0.66414630201917 0.50100225699475 0.64946705724556 32.065 25 S 0.71172395609840 0.75000000000000 0.40886619995348 32.065 26 S 0.16414630201916 0.50100225699475 0.85053294275444 32.065 27 S 0.83585369798083 0.49899774300525 0.14946705724556 32.065 28 S 0.53216255045271 0.25000000000000 0.10721137655074 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.089347179999997 0.000000000000000 0.000000000000000 b 0.000000000000000 14.244235559999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.626552130000000 Atomic positions (fractional): 1 Cs 0.42286274960905 0.37500000000000 0.89806799243022 132.905 > 1 2 Cs 0.92286274960905 0.37500000000000 0.89806799243022 132.905 > 1 3 Cs 0.42286274960905 0.87500000000000 0.89806799243022 132.905 > 1 4 Cs 0.92286274960905 0.87500000000000 0.89806799243022 132.905 > 1 5 Cs 0.32713725039095 0.12500000000000 0.39806799243022 132.905 > 5 6 Cs 0.82713725039095 0.12500000000000 0.39806799243022 132.905 > 5 7 Cs 0.32713725039095 0.62500000000000 0.39806799243022 132.905 > 5 8 Cs 0.82713725039095 0.62500000000000 0.39806799243022 132.905 > 5 9 Cs 0.23178829340195 0.12500000000000 0.83187914750117 132.905 > 9 10 Cs 0.73178829340195 0.12500000000000 0.83187914750117 132.905 > 9 11 Cs 0.23178829340195 0.62500000000000 0.83187914750117 132.905 > 9 12 Cs 0.73178829340195 0.62500000000000 0.83187914750117 132.905 > 9 13 Cs 0.17286274960905 0.37500000000000 0.60193200756978 132.905 > 13 14 Cs 0.67286274960905 0.37500000000000 0.60193200756978 132.905 > 13 15 Cs 0.17286274960905 0.87500000000000 0.60193200756978 132.905 > 13 16 Cs 0.67286274960905 0.87500000000000 0.60193200756978 132.905 > 13 17 Cs 0.01821170659805 0.37500000000000 0.33187914750117 132.905 > 17 18 Cs 0.51821170659805 0.37500000000000 0.33187914750117 132.905 > 17 19 Cs 0.01821170659805 0.87500000000000 0.33187914750117 132.905 > 17 20 Cs 0.51821170659805 0.87500000000000 0.33187914750117 132.905 > 17 21 Cs 0.07713725039095 0.12500000000000 0.10193200756978 132.905 > 21 22 Cs 0.57713725039095 0.12500000000000 0.10193200756978 132.905 > 21 23 Cs 0.07713725039095 0.62500000000000 0.10193200756978 132.905 > 21 24 Cs 0.57713725039095 0.62500000000000 0.10193200756978 132.905 > 21 25 Cs 0.48178829340195 0.12500000000000 0.66812085249883 132.905 > 25 26 Cs 0.98178829340195 0.12500000000000 0.66812085249883 132.905 > 25 27 Cs 0.48178829340195 0.62500000000000 0.66812085249883 132.905 > 25 28 Cs 0.98178829340195 0.62500000000000 0.66812085249883 132.905 > 25 29 Cs 0.26821170659805 0.37500000000000 0.16812085249883 132.905 > 29 30 Cs 0.76821170659805 0.37500000000000 0.16812085249883 132.905 > 29 31 Cs 0.26821170659805 0.87500000000000 0.16812085249883 132.905 > 29 32 Cs 0.76821170659805 0.87500000000000 0.16812085249883 132.905 > 29 33 Mo 0.12648125104439 0.37500000000000 0.92147411692449 95.960 > 33 34 Mo 0.62648125104439 0.37500000000000 0.92147411692449 95.960 > 33 35 Mo 0.12648125104439 0.87500000000000 0.92147411692449 95.960 > 33 36 Mo 0.62648125104439 0.87500000000000 0.92147411692449 95.960 > 33 37 Mo 0.12351874895561 0.12500000000000 0.42147411692449 95.960 > 37 38 Mo 0.62351874895561 0.12500000000000 0.42147411692449 95.960 > 37 39 Mo 0.12351874895561 0.62500000000000 0.42147411692449 95.960 > 37 40 Mo 0.62351874895561 0.62500000000000 0.42147411692449 95.960 > 37 41 Mo 0.37351874895561 0.12500000000000 0.07852588307551 95.960 > 41 42 Mo 0.87351874895561 0.12500000000000 0.07852588307551 95.960 > 41 43 Mo 0.37351874895561 0.62500000000000 0.07852588307551 95.960 > 41 44 Mo 0.87351874895561 0.62500000000000 0.07852588307551 95.960 > 41 45 Mo 0.37648125104439 0.37500000000000 0.57852588307551 95.960 > 45 46 Mo 0.87648125104439 0.37500000000000 0.57852588307551 95.960 > 45 47 Mo 0.37648125104439 0.87500000000000 0.57852588307551 95.960 > 45 48 Mo 0.87648125104439 0.87500000000000 0.57852588307551 95.960 > 45 49 S 0.33207315100958 0.49949887150263 0.64946705724556 32.065 > 49 50 S 0.83207315100958 0.49949887150263 0.64946705724556 32.065 > 49 51 S 0.33207315100958 0.99949887150263 0.64946705724556 32.065 > 49 52 S 0.83207315100958 0.99949887150263 0.64946705724556 32.065 > 49 53 S 0.16792684899042 0.00050112849737 0.35053294275444 32.065 > 53 54 S 0.66792684899042 0.00050112849737 0.35053294275444 32.065 > 53 55 S 0.16792684899042 0.50050112849737 0.35053294275444 32.065 > 53 56 S 0.66792684899042 0.50050112849737 0.35053294275444 32.065 > 53 57 S 0.48391872477364 0.37500000000000 0.60721137655074 32.065 > 57 58 S 0.98391872477364 0.37500000000000 0.60721137655074 32.065 > 57 59 S 0.48391872477364 0.87500000000000 0.60721137655074 32.065 > 57 60 S 0.98391872477364 0.87500000000000 0.60721137655074 32.065 > 57 61 S 0.41792684899042 0.00050112849737 0.14946705724556 32.065 > 61 62 S 0.91792684899042 0.00050112849737 0.14946705724556 32.065 > 61 63 S 0.41792684899042 0.50050112849737 0.14946705724556 32.065 > 61 64 S 0.91792684899042 0.50050112849737 0.14946705724556 32.065 > 61 65 S 0.10586197804920 0.37500000000000 0.09113380004652 32.065 > 65 66 S 0.60586197804920 0.37500000000000 0.09113380004652 32.065 > 65 67 S 0.10586197804920 0.87500000000000 0.09113380004652 32.065 > 65 68 S 0.60586197804920 0.87500000000000 0.09113380004652 32.065 > 65 69 S 0.39413802195080 0.12500000000000 0.90886619995348 32.065 > 69 70 S 0.89413802195080 0.12500000000000 0.90886619995348 32.065 > 69 71 S 0.39413802195080 0.62500000000000 0.90886619995348 32.065 > 69 72 S 0.89413802195080 0.62500000000000 0.90886619995348 32.065 > 69 73 S 0.14413802195080 0.12500000000000 0.59113380004652 32.065 > 73 74 S 0.64413802195080 0.12500000000000 0.59113380004652 32.065 > 73 75 S 0.14413802195080 0.62500000000000 0.59113380004652 32.065 > 73 76 S 0.64413802195080 0.62500000000000 0.59113380004652 32.065 > 73 77 S 0.08207315100958 0.49949887150263 0.85053294275444 32.065 > 77 78 S 0.58207315100958 0.49949887150263 0.85053294275444 32.065 > 77 79 S 0.08207315100958 0.99949887150263 0.85053294275444 32.065 > 77 80 S 0.58207315100958 0.99949887150263 0.85053294275444 32.065 > 77 81 S 0.16792684899042 0.24949887150263 0.35053294275444 32.065 > 81 82 S 0.66792684899042 0.24949887150263 0.35053294275444 32.065 > 81 83 S 0.16792684899042 0.74949887150263 0.35053294275444 32.065 > 81 84 S 0.66792684899042 0.74949887150263 0.35053294275444 32.065 > 81 85 S 0.01608127522636 0.12500000000000 0.39278862344926 32.065 > 85 86 S 0.51608127522636 0.12500000000000 0.39278862344926 32.065 > 85 87 S 0.01608127522636 0.62500000000000 0.39278862344926 32.065 > 85 88 S 0.51608127522636 0.62500000000000 0.39278862344926 32.065 > 85 89 S 0.23391872477364 0.37500000000000 0.89278862344926 32.065 > 89 90 S 0.73391872477364 0.37500000000000 0.89278862344926 32.065 > 89 91 S 0.23391872477364 0.87500000000000 0.89278862344926 32.065 > 89 92 S 0.73391872477364 0.87500000000000 0.89278862344926 32.065 > 89 93 S 0.33207315100958 0.25050112849737 0.64946705724556 32.065 > 93 94 S 0.83207315100958 0.25050112849737 0.64946705724556 32.065 > 93 95 S 0.33207315100958 0.75050112849737 0.64946705724556 32.065 > 93 96 S 0.83207315100958 0.75050112849737 0.64946705724556 32.065 > 93 97 S 0.35586197804920 0.37500000000000 0.40886619995348 32.065 > 97 98 S 0.85586197804920 0.37500000000000 0.40886619995348 32.065 > 97 99 S 0.35586197804920 0.87500000000000 0.40886619995348 32.065 > 97 100 S 0.85586197804920 0.87500000000000 0.40886619995348 32.065 > 97 101 S 0.08207315100958 0.25050112849737 0.85053294275444 32.065 > 101 102 S 0.58207315100958 0.25050112849737 0.85053294275444 32.065 > 101 103 S 0.08207315100958 0.75050112849737 0.85053294275444 32.065 > 101 104 S 0.58207315100958 0.75050112849737 0.85053294275444 32.065 > 101 105 S 0.41792684899042 0.24949887150263 0.14946705724556 32.065 > 105 106 S 0.91792684899042 0.24949887150263 0.14946705724556 32.065 > 105 107 S 0.41792684899042 0.74949887150263 0.14946705724556 32.065 > 105 108 S 0.91792684899042 0.74949887150263 0.14946705724556 32.065 > 105 109 S 0.26608127522636 0.12500000000000 0.10721137655074 32.065 > 109 110 S 0.76608127522636 0.12500000000000 0.10721137655074 32.065 > 109 111 S 0.26608127522636 0.62500000000000 0.10721137655074 32.065 > 109 112 S 0.76608127522636 0.62500000000000 0.10721137655074 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2069536 0.0000000 0.0000000 0.0000000 4.5533987 0.0000000 0.0000000 0.0000000 4.3824506 -------------------------- Born effective charges -------------------------- 1 Cs 1.4560976 0.0000000 -0.0276490 0.0000000 1.2667457 0.0000000 0.0013341 0.0000000 1.2775289 2 Cs 1.4560976 0.0000000 0.0276490 0.0000000 1.2667457 0.0000000 -0.0013341 0.0000000 1.2775289 3 Cs 1.3236466 0.0000000 0.0850354 0.0000000 1.5240564 0.0000000 0.1275650 0.0000000 1.4502399 4 Cs 1.4560976 0.0000000 0.0276490 0.0000000 1.2667457 0.0000000 -0.0013341 0.0000000 1.2775289 5 Cs 1.3236466 0.0000000 -0.0850354 0.0000000 1.5240564 0.0000000 -0.1275650 0.0000000 1.4502399 6 Cs 1.4560976 0.0000000 -0.0276490 0.0000000 1.2667457 0.0000000 0.0013341 0.0000000 1.2775289 7 Cs 1.3236466 0.0000000 -0.0850354 0.0000000 1.5240564 0.0000000 -0.1275650 0.0000000 1.4502399 8 Cs 1.3236466 0.0000000 0.0850354 0.0000000 1.5240564 0.0000000 0.1275650 0.0000000 1.4502399 9 Mo 2.1712299 0.0000000 -0.0864820 0.0000000 2.4335614 0.0000000 -0.0663008 0.0000000 2.0815906 10 Mo 2.1712299 0.0000000 0.0864820 0.0000000 2.4335614 0.0000000 0.0663008 0.0000000 2.0815906 11 Mo 2.1712299 0.0000000 -0.0864820 0.0000000 2.4335614 0.0000000 -0.0663008 0.0000000 2.0815906 12 Mo 2.1712299 0.0000000 0.0864820 0.0000000 2.4335614 0.0000000 0.0663008 0.0000000 2.0815906 13 S -0.8710608 0.6697305 0.3806558 0.7984897 -2.1128250 -0.7982362 0.3054122 -0.7277901 -0.8005485 14 S -0.8710608 0.6697305 0.3806558 0.7984897 -2.1128250 -0.7982362 0.3054122 -0.7277901 -0.8005485 15 S -2.6486043 0.0000000 -0.2358183 0.0000000 -0.4577620 0.0000000 -0.3146910 0.0000000 -0.5569842 16 S -0.8710608 0.6697305 -0.3806558 0.7984897 -2.1128250 0.7982362 -0.3054122 0.7277901 -0.8005485 17 S -0.5602483 0.0000000 0.4593942 0.0000000 -0.5409516 0.0000000 0.3849242 0.0000000 -2.6512781 18 S -0.5602483 0.0000000 0.4593942 0.0000000 -0.5409516 0.0000000 0.3849242 0.0000000 -2.6512781 19 S -0.5602483 0.0000000 -0.4593942 0.0000000 -0.5409516 0.0000000 -0.3849242 0.0000000 -2.6512781 20 S -0.8710608 0.6697305 -0.3806558 0.7984897 -2.1128250 0.7982362 -0.3054122 0.7277901 -0.8005485 21 S -0.8710608 -0.6697305 0.3806558 -0.7984897 -2.1128250 0.7982362 0.3054122 0.7277901 -0.8005485 22 S -2.6486043 0.0000000 -0.2358183 0.0000000 -0.4577620 0.0000000 -0.3146910 0.0000000 -0.5569842 23 S -2.6486043 0.0000000 0.2358183 0.0000000 -0.4577620 0.0000000 0.3146910 0.0000000 -0.5569842 24 S -0.8710608 -0.6697305 0.3806558 -0.7984897 -2.1128250 0.7982362 0.3054122 0.7277901 -0.8005485 25 S -0.5602483 0.0000000 -0.4593942 0.0000000 -0.5409516 0.0000000 -0.3849242 0.0000000 -2.6512781 26 S -0.8710608 -0.6697305 -0.3806558 -0.7984897 -2.1128250 -0.7982362 -0.3054122 -0.7277901 -0.8005485 27 S -0.8710608 -0.6697305 -0.3806558 -0.7984897 -2.1128250 -0.7982362 -0.3054122 -0.7277901 -0.8005485 28 S -2.6486043 0.0000000 0.2358183 0.0000000 -0.4577620 0.0000000 0.3146910 0.0000000 -0.5569842 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (xxx) 0.00000002 (xxx) 0.00000002 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 7 4 ] 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: 0.43, Number of G-points: 293, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.691 ( 0.000 0.000 0.000) 0.000 0.837 ( 0.000 0.000 0.000) 0.000 0.877 ( 0.000 0.000 0.000) 0.000 0.899 ( 0.000 0.000 0.000) 0.000 0.919 ( 0.000 0.000 0.000) 0.000 1.015 ( 0.000 0.000 0.000) 0.000 1.210 ( 0.000 0.000 0.000) 0.000 1.213 ( 0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.335 ( 0.000 0.000 0.000) 0.000 1.350 ( 0.000 0.000 0.000) 0.000 1.359 ( 0.000 0.000 0.000) 0.000 1.386 ( 0.000 0.000 0.000) 0.000 1.409 ( 0.000 0.000 0.000) 0.000 1.418 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.516 ( 0.000 0.000 0.000) 0.000 1.704 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.812 ( 0.000 0.000 0.000) 0.000 1.819 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 1.968 ( 0.000 0.000 0.000) 0.000 2.077 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.234 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.333 ( 0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.491 ( 0.000 0.000 0.000) 0.000 2.526 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 2.798 ( 0.000 0.000 0.000) 0.000 5.028 ( 0.000 0.000 0.000) 0.000 5.031 ( 0.000 0.000 0.000) 0.000 5.038 ( 0.000 0.000 0.000) 0.000 5.053 ( 0.000 0.000 0.000) 0.000 5.106 ( 0.000 0.000 0.000) 0.000 5.119 ( 0.000 0.000 0.000) 0.000 5.126 ( 0.000 0.000 0.000) 0.000 5.143 ( 0.000 0.000 0.000) 0.000 5.339 ( 0.000 0.000 0.000) 0.000 5.348 ( 0.000 0.000 0.000) 0.000 5.373 ( 0.000 0.000 0.000) 0.000 5.377 ( 0.000 0.000 0.000) 0.000 5.379 ( 0.000 0.000 0.000) 0.000 5.387 ( 0.000 0.000 0.000) 0.000 5.406 ( 0.000 0.000 0.000) 0.000 5.435 ( 0.000 0.000 0.000) 0.000 5.548 ( 0.000 0.000 0.000) 0.000 5.552 ( 0.000 0.000 0.000) 0.000 5.563 ( 0.000 0.000 0.000) 0.000 5.618 ( 0.000 0.000 0.000) 0.000 13.757 ( 0.000 0.000 0.000) 0.000 13.759 ( 0.000 0.000 0.000) 0.000 13.763 ( 0.000 0.000 0.000) 0.000 13.770 ( 0.000 0.000 0.000) 0.000 14.275 ( 0.000 0.000 0.000) 0.000 14.295 ( 0.000 0.000 0.000) 0.000 14.341 ( 0.000 0.000 0.000) 0.000 14.370 ( 0.000 0.000 0.000) 0.000 14.434 ( 0.000 0.000 0.000) 0.000 14.435 ( 0.000 0.000 0.000) 0.000 14.446 ( 0.000 0.000 0.000) 0.000 14.448 ( 0.000 0.000 0.000) 0.000 14.516 ( 0.000 0.000 0.000) 0.000 14.596 ( 0.000 0.000 0.000) 0.000 14.760 ( 0.000 0.000 0.000) 0.000 15.019 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.285 ( 14.007 0.000 0.000) 14.007 0.303 ( 14.647 0.000 0.000) 14.647 0.491 ( 23.699 0.000 0.000) 23.699 0.734 ( 2.969 0.000 0.000) 2.969 0.842 ( 0.427 0.000 0.000) 0.427 0.845 ( -0.435 0.000 0.000) 0.435 0.895 ( -0.445 0.000 0.000) 0.445 0.951 ( -6.009 0.000 0.000) 6.009 1.009 ( 6.182 0.000 0.000) 6.182 1.149 ( -6.150 0.000 0.000) 6.150 1.246 ( -0.850 0.000 0.000) 0.850 1.275 ( -3.617 0.000 0.000) 3.617 1.311 ( 0.534 0.000 0.000) 0.534 1.345 ( -3.775 0.000 0.000) 3.775 1.353 ( -0.504 0.000 0.000) 0.504 1.360 ( 0.735 0.000 0.000) 0.735 1.386 ( -0.135 0.000 0.000) 0.135 1.467 ( 2.083 0.000 0.000) 2.083 1.500 ( 2.311 0.000 0.000) 2.311 1.502 ( 0.347 0.000 0.000) 0.347 1.602 ( 0.685 0.000 0.000) 0.685 1.685 ( -10.626 0.000 0.000) 10.626 1.719 ( 3.490 0.000 0.000) 3.490 1.788 ( 0.258 0.000 0.000) 0.258 1.817 ( 0.471 0.000 0.000) 0.471 1.833 ( -0.947 0.000 0.000) 0.947 1.867 ( -0.695 0.000 0.000) 0.695 1.872 ( -0.229 0.000 0.000) 0.229 1.919 ( 2.207 0.000 0.000) 2.207 1.956 ( -0.305 0.000 0.000) 0.305 2.024 ( -0.234 0.000 0.000) 0.234 2.093 ( 0.087 0.000 0.000) 0.087 2.172 ( 1.541 0.000 0.000) 1.541 2.260 ( 1.204 0.000 0.000) 1.204 2.262 ( 2.953 0.000 0.000) 2.953 2.289 ( -1.197 0.000 0.000) 1.197 2.323 ( -0.491 0.000 0.000) 0.491 2.330 ( -0.702 0.000 0.000) 0.702 2.484 ( 0.177 0.000 0.000) 0.177 2.491 ( 0.232 0.000 0.000) 0.232 2.520 ( -1.685 0.000 0.000) 1.685 2.533 ( 0.353 0.000 0.000) 0.353 2.537 ( 0.827 0.000 0.000) 0.827 2.569 ( -0.837 0.000 0.000) 0.837 2.665 ( 2.793 0.000 0.000) 2.793 2.775 ( -0.539 0.000 0.000) 0.539 2.815 ( 1.841 0.000 0.000) 1.841 3.061 ( -3.332 0.000 0.000) 3.332 5.029 ( 0.115 0.000 0.000) 0.115 5.031 ( 0.049 0.000 0.000) 0.049 5.040 ( 0.125 0.000 0.000) 0.125 5.051 ( -0.159 0.000 0.000) 0.159 5.108 ( 0.134 0.000 0.000) 0.134 5.118 ( -0.102 0.000 0.000) 0.102 5.129 ( 0.268 0.000 0.000) 0.268 5.143 ( -0.009 0.000 0.000) 0.009 5.342 ( 0.223 0.000 0.000) 0.223 5.350 ( 0.179 0.000 0.000) 0.179 5.370 ( -0.281 0.000 0.000) 0.281 5.372 ( -0.630 0.000 0.000) 0.630 5.387 ( 0.632 0.000 0.000) 0.632 5.389 ( 0.175 0.000 0.000) 0.175 5.404 ( -0.197 0.000 0.000) 0.197 5.432 ( -0.388 0.000 0.000) 0.388 5.539 ( -0.827 0.000 0.000) 0.827 5.541 ( -0.970 0.000 0.000) 0.970 5.565 ( 0.132 0.000 0.000) 0.132 5.609 ( -0.842 0.000 0.000) 0.842 13.759 ( 0.149 0.000 0.000) 0.149 13.763 ( 0.030 0.000 0.000) 0.030 13.772 ( 0.185 0.000 0.000) 0.185 13.783 ( -0.166 0.000 0.000) 0.166 14.290 ( 1.488 0.000 0.000) 1.488 14.349 ( 0.788 0.000 0.000) 0.788 14.377 ( 0.694 0.000 0.000) 0.694 14.424 ( -0.941 0.000 0.000) 0.941 14.428 ( -0.687 0.000 0.000) 0.687 14.439 ( -0.723 0.000 0.000) 0.723 14.441 ( -0.718 0.000 0.000) 0.718 14.505 ( -1.020 0.000 0.000) 1.020 14.621 ( 2.534 0.000 0.000) 2.534 14.786 ( -1.237 0.000 0.000) 1.237 14.789 ( 2.691 0.000 0.000) 2.691 15.007 ( -2.620 0.000 0.000) 2.620 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 12.616 0.000 0.000) 12.616 0.570 ( 11.665 0.000 0.000) 11.665 0.735 ( -3.994 0.000 0.000) 3.994 0.778 ( -9.732 0.000 0.000) 9.732 0.865 ( 0.525 0.000 0.000) 0.525 0.882 ( -0.867 0.000 0.000) 0.867 0.882 ( 4.099 0.000 0.000) 4.099 0.922 ( 17.876 0.000 0.000) 17.876 1.004 ( -6.508 0.000 0.000) 6.508 1.130 ( 5.115 0.000 0.000) 5.115 1.189 ( -6.335 0.000 0.000) 6.335 1.212 ( -2.650 0.000 0.000) 2.650 1.315 ( 1.185 0.000 0.000) 1.185 1.326 ( 0.845 0.000 0.000) 0.845 1.341 ( -0.635 0.000 0.000) 0.635 1.372 ( 0.457 0.000 0.000) 0.457 1.380 ( -0.393 0.000 0.000) 0.393 1.429 ( -9.568 0.000 0.000) 9.568 1.509 ( 0.233 0.000 0.000) 0.233 1.511 ( -0.879 0.000 0.000) 0.879 1.541 ( 1.449 0.000 0.000) 1.449 1.575 ( -1.993 0.000 0.000) 1.993 1.796 ( 0.612 0.000 0.000) 0.612 1.813 ( -0.988 0.000 0.000) 0.988 1.819 ( 4.944 0.000 0.000) 4.944 1.830 ( 0.845 0.000 0.000) 0.845 1.849 ( -0.994 0.000 0.000) 0.994 1.881 ( -0.163 0.000 0.000) 0.163 1.929 ( -1.296 0.000 0.000) 1.296 1.935 ( -0.416 0.000 0.000) 0.416 2.039 ( 1.550 0.000 0.000) 1.550 2.074 ( -1.638 0.000 0.000) 1.638 2.212 ( 2.246 0.000 0.000) 2.246 2.256 ( -2.046 0.000 0.000) 2.046 2.287 ( 1.365 0.000 0.000) 1.365 2.311 ( -1.084 0.000 0.000) 1.084 2.325 ( 2.240 0.000 0.000) 2.240 2.330 ( 0.992 0.000 0.000) 0.992 2.475 ( -0.852 0.000 0.000) 0.852 2.479 ( -1.718 0.000 0.000) 1.718 2.505 ( 1.135 0.000 0.000) 1.135 2.530 ( -0.980 0.000 0.000) 0.980 2.551 ( 0.448 0.000 0.000) 0.448 2.556 ( -0.247 0.000 0.000) 0.247 2.721 ( 2.439 0.000 0.000) 2.439 2.757 ( -1.290 0.000 0.000) 1.290 2.876 ( 4.298 0.000 0.000) 4.298 2.974 ( -5.043 0.000 0.000) 5.043 5.031 ( 0.093 0.000 0.000) 0.093 5.032 ( 0.027 0.000 0.000) 0.027 5.043 ( 0.188 0.000 0.000) 0.188 5.047 ( -0.228 0.000 0.000) 0.228 5.111 ( 0.198 0.000 0.000) 0.198 5.115 ( -0.160 0.000 0.000) 0.160 5.136 ( 0.343 0.000 0.000) 0.343 5.142 ( -0.204 0.000 0.000) 0.204 5.348 ( 0.411 0.000 0.000) 0.411 5.355 ( 0.329 0.000 0.000) 0.329 5.358 ( -0.624 0.000 0.000) 0.624 5.363 ( -0.386 0.000 0.000) 0.386 5.393 ( 0.274 0.000 0.000) 0.274 5.399 ( -0.293 0.000 0.000) 0.293 5.403 ( 0.894 0.000 0.000) 0.894 5.420 ( -0.780 0.000 0.000) 0.780 5.524 ( -0.512 0.000 0.000) 0.512 5.524 ( -0.500 0.000 0.000) 0.500 5.571 ( 0.569 0.000 0.000) 0.569 5.588 ( -1.091 0.000 0.000) 1.091 13.762 ( 0.159 0.000 0.000) 0.159 13.764 ( -0.009 0.000 0.000) 0.009 13.775 ( 0.158 0.000 0.000) 0.158 13.779 ( -0.195 0.000 0.000) 0.195 14.332 ( 2.589 0.000 0.000) 2.589 14.371 ( 1.340 0.000 0.000) 1.340 14.387 ( -2.791 0.000 0.000) 2.791 14.396 ( 1.149 0.000 0.000) 1.149 14.399 ( -1.429 0.000 0.000) 1.429 14.420 ( -1.173 0.000 0.000) 1.173 14.448 ( 1.187 0.000 0.000) 1.187 14.478 ( -1.587 0.000 0.000) 1.587 14.685 ( 3.512 0.000 0.000) 3.512 14.748 ( -2.596 0.000 0.000) 2.596 14.857 ( 3.945 0.000 0.000) 3.945 14.939 ( -3.995 0.000 0.000) 3.995 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.257 ( 0.000 13.689 0.000) 13.689 0.269 ( 0.000 13.733 0.000) 13.733 0.585 ( 0.000 27.379 0.000) 27.379 0.711 ( 0.000 2.899 0.000) 2.899 0.871 ( 0.000 2.267 0.000) 2.267 0.881 ( 0.000 0.752 0.000) 0.752 0.986 ( 0.000 6.232 0.000) 6.232 1.015 ( 0.000 6.425 0.000) 6.425 1.134 ( 0.000 10.247 0.000) 10.247 1.205 ( 0.000 -0.119 0.000) 0.119 1.222 ( 0.000 4.804 0.000) 4.804 1.289 ( 0.000 -1.003 0.000) 1.003 1.320 ( 0.000 -0.673 0.000) 0.673 1.379 ( 0.000 1.373 0.000) 1.373 1.385 ( 0.000 0.692 0.000) 0.692 1.410 ( 0.000 -1.890 0.000) 1.890 1.459 ( 0.000 -0.326 0.000) 0.326 1.462 ( 0.000 -1.856 0.000) 1.856 1.478 ( 0.000 4.872 0.000) 4.872 1.495 ( 0.000 2.570 0.000) 2.570 1.508 ( 0.000 3.027 0.000) 3.027 1.698 ( 0.000 -0.170 0.000) 0.170 1.746 ( 0.000 -3.273 0.000) 3.273 1.756 ( 0.000 -4.789 0.000) 4.789 1.814 ( 0.000 -5.019 0.000) 5.019 1.829 ( 0.000 0.351 0.000) 0.351 1.831 ( 0.000 -3.600 0.000) 3.600 1.883 ( 0.000 1.120 0.000) 1.120 1.953 ( 0.000 -0.213 0.000) 0.213 1.984 ( 0.000 2.871 0.000) 2.871 1.985 ( 0.000 5.897 0.000) 5.897 2.081 ( 0.000 0.069 0.000) 0.069 2.185 ( 0.000 2.065 0.000) 2.065 2.221 ( 0.000 -0.330 0.000) 0.330 2.257 ( 0.000 0.818 0.000) 0.818 2.317 ( 0.000 -1.432 0.000) 1.432 2.327 ( 0.000 -1.336 0.000) 1.336 2.365 ( 0.000 -2.936 0.000) 2.936 2.475 ( 0.000 -2.618 0.000) 2.618 2.543 ( 0.000 4.029 0.000) 4.029 2.557 ( 0.000 2.178 0.000) 2.178 2.564 ( 0.000 0.844 0.000) 0.844 2.591 ( 0.000 0.720 0.000) 0.720 2.690 ( 0.000 5.116 0.000) 5.116 2.710 ( 0.000 -3.979 0.000) 3.979 2.802 ( 0.000 0.683 0.000) 0.683 2.805 ( 0.000 2.503 0.000) 2.503 2.812 ( 0.000 3.647 0.000) 3.647 5.041 ( 0.000 0.965 0.000) 0.965 5.041 ( 0.000 1.242 0.000) 1.242 5.049 ( 0.000 0.934 0.000) 0.934 5.061 ( 0.000 0.720 0.000) 0.720 5.097 ( 0.000 -0.883 0.000) 0.883 5.101 ( 0.000 -1.865 0.000) 1.865 5.106 ( 0.000 -1.942 0.000) 1.942 5.128 ( 0.000 -1.614 0.000) 1.614 5.304 ( 0.000 -2.940 0.000) 2.940 5.347 ( 0.000 -3.053 0.000) 3.053 5.355 ( 0.000 -2.234 0.000) 2.234 5.355 ( 0.000 -0.134 0.000) 0.134 5.387 ( 0.000 0.991 0.000) 0.991 5.400 ( 0.000 1.034 0.000) 1.034 5.417 ( 0.000 -1.168 0.000) 1.168 5.417 ( 0.000 0.938 0.000) 0.938 5.523 ( 0.000 -1.914 0.000) 1.914 5.536 ( 0.000 -1.302 0.000) 1.302 5.547 ( 0.000 -1.464 0.000) 1.464 5.597 ( 0.000 -1.845 0.000) 1.845 13.754 ( 0.000 -0.436 0.000) 0.436 13.755 ( 0.000 -0.254 0.000) 0.254 13.759 ( 0.000 -0.416 0.000) 0.416 13.766 ( 0.000 -0.340 0.000) 0.340 14.274 ( 0.000 -0.030 0.000) 0.030 14.279 ( 0.000 -0.769 0.000) 0.769 14.370 ( 0.000 1.854 0.000) 1.854 14.411 ( 0.000 -1.426 0.000) 1.426 14.428 ( 0.000 -0.882 0.000) 0.882 14.455 ( 0.000 0.716 0.000) 0.716 14.489 ( 0.000 2.978 0.000) 2.978 14.492 ( 0.000 -2.258 0.000) 2.258 14.603 ( 0.000 1.068 0.000) 1.068 14.735 ( 0.000 -2.152 0.000) 2.152 14.968 ( 0.000 0.436 0.000) 0.436 14.997 ( 0.000 -1.846 0.000) 1.846 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.20 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 10.976 8.523 0.000) 13.897 0.394 ( 10.208 8.357 0.000) 13.193 0.732 ( 6.597 6.031 0.000) 8.938 0.765 ( 10.002 16.700 0.000) 19.466 0.848 ( 0.284 2.063 0.000) 2.083 0.953 ( 3.680 5.848 0.000) 6.909 1.009 ( 2.769 2.150 0.000) 3.506 1.022 ( 0.477 4.804 0.000) 4.828 1.065 ( -6.536 9.470 0.000) 11.506 1.084 ( -6.608 1.175 0.000) 6.711 1.234 ( -1.004 2.979 0.000) 3.144 1.248 ( -2.790 -1.277 0.000) 3.069 1.335 ( -3.035 -0.571 0.000) 3.089 1.338 ( 1.114 0.726 0.000) 1.330 1.387 ( 0.596 1.638 0.000) 1.743 1.409 ( 0.018 2.700 0.000) 2.700 1.460 ( -0.076 -1.664 0.000) 1.665 1.465 ( -0.296 4.016 0.000) 4.027 1.480 ( -0.528 -0.647 0.000) 0.835 1.505 ( 1.531 1.603 0.000) 2.217 1.567 ( -0.783 -1.890 0.000) 2.045 1.667 ( 1.964 -2.967 0.000) 3.559 1.682 ( -6.459 0.841 0.000) 6.514 1.797 ( -0.077 -2.633 0.000) 2.634 1.800 ( 3.251 -0.236 0.000) 3.260 1.842 ( 0.567 -2.995 0.000) 3.048 1.847 ( 1.220 1.670 0.000) 2.068 1.891 ( 0.000 1.552 0.000) 1.552 1.971 ( -1.007 1.333 0.000) 1.671 1.976 ( 0.574 -1.292 0.000) 1.414 1.992 ( 1.044 4.457 0.000) 4.577 2.082 ( -0.403 -0.595 0.000) 0.719 2.186 ( 1.274 1.009 0.000) 1.625 2.263 ( 2.873 0.297 0.000) 2.889 2.265 ( 1.060 0.554 0.000) 1.196 2.284 ( -1.371 -1.284 0.000) 1.878 2.322 ( -0.494 -1.078 0.000) 1.186 2.365 ( -1.374 -0.254 0.000) 1.397 2.478 ( -0.100 -2.485 0.000) 2.487 2.505 ( -3.112 1.232 0.000) 3.347 2.522 ( -0.995 2.028 0.000) 2.259 2.565 ( -0.324 1.486 0.000) 1.521 2.571 ( -1.019 1.765 0.000) 2.038 2.617 ( -2.155 4.543 0.000) 5.029 2.712 ( 1.884 4.562 0.000) 4.936 2.799 ( -0.328 2.757 0.000) 2.777 2.822 ( 1.975 1.038 0.000) 2.231 2.938 ( 2.478 -6.543 0.000) 6.996 5.042 ( 0.092 0.998 0.000) 1.002 5.042 ( 0.107 1.230 0.000) 1.235 5.052 ( 0.145 0.948 0.000) 0.959 5.060 ( -0.117 0.787 0.000) 0.796 5.098 ( 0.041 -0.987 0.000) 0.988 5.100 ( -0.027 -1.795 0.000) 1.795 5.109 ( 0.268 -1.979 0.000) 1.997 5.127 ( -0.099 -1.705 0.000) 1.708 5.306 ( 0.307 -2.972 0.000) 2.987 5.344 ( -0.664 -2.104 0.000) 2.207 5.355 ( 0.680 -3.140 0.000) 3.212 5.362 ( 0.307 -0.223 0.000) 0.379 5.386 ( 0.009 1.163 0.000) 1.163 5.406 ( 0.197 1.188 0.000) 1.204 5.411 ( -0.442 -0.886 0.000) 0.990 5.416 ( -0.198 0.611 0.000) 0.643 5.512 ( -0.805 -1.903 0.000) 2.067 5.523 ( -1.097 -1.380 0.000) 1.764 5.542 ( -0.187 -1.729 0.000) 1.739 5.587 ( -0.918 -1.908 0.000) 2.117 13.756 ( 0.116 -0.281 0.000) 0.304 13.759 ( 0.034 -0.402 0.000) 0.404 13.768 ( 0.164 -0.375 0.000) 0.409 13.769 ( 0.668 -0.864 0.000) 1.092 14.277 ( 1.258 -0.955 0.000) 1.579 14.328 ( 2.441 -1.578 0.000) 2.907 14.379 ( 0.885 1.483 0.000) 1.727 14.397 ( -1.019 -1.558 0.000) 1.862 14.416 ( -1.557 -1.352 0.000) 2.062 14.446 ( -0.742 1.085 0.000) 1.315 14.491 ( 0.026 2.980 0.000) 2.980 14.492 ( 0.003 -1.351 0.000) 1.351 14.631 ( 2.736 1.267 0.000) 3.015 14.764 ( 2.646 -2.176 0.000) 3.426 14.870 ( -5.578 3.976 0.000) 6.850 14.981 ( -2.478 -2.031 0.000) 3.204 ======================= Grid point 7 (6/36) ======================= q-point: ( 0.40 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 10.063 3.964 0.000) 10.816 0.626 ( 12.592 5.598 0.000) 13.781 0.756 ( -3.216 2.725 0.000) 4.215 0.845 ( -5.605 3.442 0.000) 6.578 0.923 ( -2.641 5.725 0.000) 6.305 0.963 ( -4.222 -0.780 0.000) 4.294 1.002 ( 1.757 11.079 0.000) 11.217 1.004 ( 5.325 8.383 0.000) 9.931 1.062 ( 6.377 10.465 0.000) 12.255 1.096 ( 4.877 -2.467 0.000) 5.466 1.185 ( -3.868 1.172 0.000) 4.042 1.188 ( -3.761 0.725 0.000) 3.830 1.312 ( 1.578 0.364 0.000) 1.620 1.357 ( -0.050 1.204 0.000) 1.205 1.394 ( 0.432 1.669 0.000) 1.723 1.415 ( 0.623 4.973 0.000) 5.012 1.428 ( -2.121 3.071 0.000) 3.732 1.453 ( -1.338 0.328 0.000) 1.377 1.492 ( 0.744 -0.678 0.000) 1.007 1.515 ( -0.674 -0.417 0.000) 0.793 1.519 ( -1.722 -4.243 0.000) 4.579 1.532 ( -5.873 3.425 0.000) 6.798 1.745 ( 3.757 -2.768 0.000) 4.667 1.795 ( -1.075 -1.613 0.000) 1.938 1.844 ( 1.285 1.310 0.000) 1.835 1.858 ( 0.444 -1.398 0.000) 1.467 1.877 ( 1.167 1.873 0.000) 2.206 1.883 ( -0.213 1.939 0.000) 1.951 1.955 ( -0.165 2.125 0.000) 2.131 1.968 ( -0.883 2.446 0.000) 2.600 2.021 ( 1.712 -0.143 0.000) 1.718 2.059 ( -1.776 -0.667 0.000) 1.897 2.229 ( 2.335 0.841 0.000) 2.482 2.266 ( -1.223 -0.171 0.000) 1.235 2.288 ( 1.255 -0.018 0.000) 1.255 2.311 ( -0.859 -0.464 0.000) 0.977 2.320 ( 2.052 -0.240 0.000) 2.066 2.334 ( -0.483 0.411 0.000) 0.635 2.464 ( -0.814 -1.383 0.000) 1.605 2.470 ( -1.164 -0.564 0.000) 1.294 2.518 ( 0.649 0.622 0.000) 0.899 2.544 ( -1.611 0.695 0.000) 1.755 2.565 ( 0.577 0.974 0.000) 1.132 2.585 ( -1.293 2.353 0.000) 2.685 2.752 ( 1.948 3.476 0.000) 3.985 2.784 ( -1.220 2.991 0.000) 3.230 2.873 ( 2.873 0.289 0.000) 2.888 2.927 ( -2.295 -2.925 0.000) 3.718 5.044 ( 0.095 1.089 0.000) 1.093 5.045 ( 0.068 1.191 0.000) 1.193 5.054 ( 0.112 0.956 0.000) 0.962 5.057 ( -0.176 0.876 0.000) 0.893 5.099 ( 0.055 -1.249 0.000) 1.250 5.100 ( -0.022 -1.557 0.000) 1.557 5.116 ( 0.388 -1.997 0.000) 2.034 5.123 ( -0.301 -1.883 0.000) 1.907 5.316 ( 0.617 -2.824 0.000) 2.890 5.329 ( -0.737 -2.530 0.000) 2.635 5.367 ( 0.263 -0.237 0.000) 0.354 5.368 ( 0.387 -2.298 0.000) 2.330 5.388 ( 0.294 0.850 0.000) 0.899 5.399 ( -0.720 -0.912 0.000) 1.161 5.408 ( 0.084 1.174 0.000) 1.177 5.411 ( -0.210 0.968 0.000) 0.991 5.499 ( -0.352 -1.834 0.000) 1.868 5.503 ( -0.706 -1.610 0.000) 1.758 5.545 ( 0.596 -2.094 0.000) 2.177 5.564 ( -1.211 -2.048 0.000) 2.379 13.758 ( 0.116 -0.342 0.000) 0.361 13.759 ( 0.010 -0.391 0.000) 0.391 13.771 ( 0.150 -0.391 0.000) 0.419 13.774 ( -0.050 -0.475 0.000) 0.478 14.316 ( 2.489 -1.317 0.000) 2.816 14.360 ( 1.038 -1.447 0.000) 1.781 14.370 ( -2.756 -1.478 0.000) 3.127 14.378 ( -0.852 -1.774 0.000) 1.968 14.403 ( 1.363 1.192 0.000) 1.811 14.428 ( -1.074 1.294 0.000) 1.681 14.490 ( -0.016 2.596 0.000) 2.596 14.491 ( -0.078 0.847 0.000) 0.851 14.701 ( 3.887 1.566 0.000) 4.190 14.779 ( -3.989 2.561 0.000) 4.740 14.831 ( 3.930 -2.171 0.000) 4.490 14.913 ( -4.025 -2.099 0.000) 4.539 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 0.000 14.520 0.000) 14.520 0.546 ( 0.000 13.476 0.000) 13.476 0.769 ( 0.000 4.690 0.000) 4.690 0.919 ( 0.000 3.310 0.000) 3.310 0.925 ( 0.000 2.699 0.000) 2.699 1.059 ( 0.000 0.549 0.000) 0.549 1.090 ( 0.000 3.046 0.000) 3.046 1.122 ( 0.000 23.240 0.000) 23.240 1.216 ( 0.000 1.113 0.000) 1.113 1.276 ( 0.000 0.212 0.000) 0.212 1.300 ( 0.000 -2.608 0.000) 2.608 1.312 ( 0.000 -0.629 0.000) 0.629 1.321 ( 0.000 -5.470 0.000) 5.470 1.349 ( 0.000 8.600 0.000) 8.600 1.389 ( 0.000 -0.041 0.000) 0.041 1.408 ( 0.000 -3.097 0.000) 3.097 1.432 ( 0.000 3.398 0.000) 3.398 1.462 ( 0.000 -0.349 0.000) 0.349 1.509 ( 0.000 -1.667 0.000) 1.667 1.511 ( 0.000 -1.881 0.000) 1.881 1.619 ( 0.000 6.335 0.000) 6.335 1.657 ( 0.000 -6.853 0.000) 6.853 1.715 ( 0.000 4.280 0.000) 4.280 1.737 ( 0.000 -5.141 0.000) 5.141 1.745 ( 0.000 4.335 0.000) 4.335 1.805 ( 0.000 6.384 0.000) 6.384 1.817 ( 0.000 -0.072 0.000) 0.072 1.939 ( 0.000 3.922 0.000) 3.922 1.975 ( 0.000 1.151 0.000) 1.151 2.024 ( 0.000 0.812 0.000) 0.812 2.079 ( 0.000 -0.237 0.000) 0.237 2.088 ( 0.000 3.937 0.000) 3.937 2.221 ( 0.000 1.456 0.000) 1.456 2.235 ( 0.000 1.399 0.000) 1.399 2.271 ( 0.000 -4.208 0.000) 4.208 2.275 ( 0.000 1.118 0.000) 1.118 2.282 ( 0.000 -1.949 0.000) 1.949 2.310 ( 0.000 -2.085 0.000) 2.085 2.430 ( 0.000 -2.028 0.000) 2.028 2.538 ( 0.000 -5.997 0.000) 5.997 2.578 ( 0.000 0.677 0.000) 0.677 2.597 ( 0.000 -0.050 0.000) 0.050 2.605 ( 0.000 1.477 0.000) 1.477 2.631 ( 0.000 -2.090 0.000) 2.090 2.811 ( 0.000 6.312 0.000) 6.312 2.843 ( 0.000 3.567 0.000) 3.567 2.891 ( 0.000 5.630 0.000) 5.630 2.912 ( 0.000 5.582 0.000) 5.582 5.040 ( 0.000 -3.562 0.000) 3.562 5.043 ( 0.000 -3.671 0.000) 3.671 5.053 ( 0.000 -1.827 0.000) 1.827 5.062 ( 0.000 -0.078 0.000) 0.078 5.071 ( 0.000 1.554 0.000) 1.554 5.077 ( 0.000 -2.404 0.000) 2.404 5.082 ( 0.000 0.275 0.000) 0.275 5.087 ( 0.000 0.812 0.000) 0.812 5.243 ( 0.000 -2.591 0.000) 2.591 5.266 ( 0.000 -4.068 0.000) 4.068 5.302 ( 0.000 -2.475 0.000) 2.475 5.316 ( 0.000 -2.831 0.000) 2.831 5.408 ( 0.000 0.977 0.000) 0.977 5.418 ( 0.000 0.616 0.000) 0.616 5.423 ( 0.000 1.203 0.000) 1.203 5.436 ( 0.000 0.821 0.000) 0.821 5.494 ( 0.000 -0.724 0.000) 0.724 5.514 ( 0.000 -0.594 0.000) 0.594 5.515 ( 0.000 -1.495 0.000) 1.495 5.558 ( 0.000 -1.736 0.000) 1.736 13.745 ( 0.000 -0.403 0.000) 0.403 13.747 ( 0.000 -0.407 0.000) 0.407 13.750 ( 0.000 -0.406 0.000) 0.406 13.757 ( 0.000 -0.533 0.000) 0.533 14.275 ( 0.000 0.361 0.000) 0.361 14.278 ( 0.000 0.500 0.000) 0.500 14.382 ( 0.000 -1.343 0.000) 1.343 14.389 ( 0.000 -0.269 0.000) 0.269 14.402 ( 0.000 -1.599 0.000) 1.599 14.434 ( 0.000 -3.254 0.000) 3.254 14.464 ( 0.000 0.292 0.000) 0.292 14.535 ( 0.000 0.602 0.000) 0.602 14.645 ( 0.000 2.827 0.000) 2.827 14.699 ( 0.000 -0.656 0.000) 0.656 14.966 ( 0.000 -0.907 0.000) 0.907 14.976 ( 0.000 0.261 0.000) 0.261 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.20 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 5.537 12.237 0.000) 13.431 0.601 ( 5.145 11.326 0.000) 12.440 0.803 ( 3.072 4.488 0.000) 5.439 0.921 ( 0.905 4.804 0.000) 4.888 0.976 ( 3.374 -0.127 0.000) 3.376 1.032 ( -2.985 0.411 0.000) 3.013 1.119 ( 2.823 3.904 0.000) 4.818 1.142 ( -3.475 3.801 0.000) 5.150 1.189 ( 3.090 16.091 0.000) 16.385 1.213 ( -6.428 0.128 0.000) 6.430 1.254 ( -3.802 4.428 0.000) 5.836 1.282 ( 2.232 0.036 0.000) 2.232 1.336 ( 0.412 0.388 0.000) 0.566 1.388 ( 1.542 -3.658 0.000) 3.969 1.410 ( -1.351 0.994 0.000) 1.678 1.411 ( 1.595 -0.896 0.000) 1.830 1.434 ( 0.673 2.054 0.000) 2.161 1.455 ( -0.070 -0.314 0.000) 0.322 1.490 ( -1.715 2.196 0.000) 2.787 1.518 ( 0.564 -1.275 0.000) 1.395 1.591 ( -2.824 3.148 0.000) 4.229 1.681 ( 1.042 -3.186 0.000) 3.352 1.704 ( 0.764 7.568 0.000) 7.607 1.756 ( 2.084 -4.294 0.000) 4.773 1.807 ( 4.209 1.264 0.000) 4.394 1.816 ( 0.415 5.329 0.000) 5.345 1.853 ( 2.643 -0.179 0.000) 2.650 1.931 ( -0.574 2.919 0.000) 2.975 1.970 ( -0.318 0.619 0.000) 0.696 1.998 ( -1.763 1.056 0.000) 2.055 2.078 ( -0.347 -0.128 0.000) 0.370 2.087 ( -0.236 3.698 0.000) 3.706 2.210 ( 0.280 1.391 0.000) 1.419 2.255 ( -0.810 -1.748 0.000) 1.926 2.266 ( 1.119 -0.240 0.000) 1.145 2.275 ( 0.180 -3.113 0.000) 3.119 2.286 ( 1.575 1.573 0.000) 2.226 2.331 ( 0.674 -2.029 0.000) 2.138 2.430 ( -0.135 -2.254 0.000) 2.258 2.490 ( -3.224 -3.608 0.000) 4.839 2.547 ( -2.064 0.761 0.000) 2.200 2.583 ( -1.559 -0.311 0.000) 1.590 2.591 ( -1.358 0.555 0.000) 1.467 2.634 ( -0.688 -2.381 0.000) 2.478 2.827 ( 1.333 6.198 0.000) 6.340 2.870 ( 2.212 3.646 0.000) 4.264 2.890 ( -0.200 5.688 0.000) 5.692 2.921 ( 0.668 4.023 0.000) 4.079 5.042 ( 0.147 -3.580 0.000) 3.583 5.045 ( 0.186 -3.624 0.000) 3.629 5.051 ( -0.162 -2.189 0.000) 2.195 5.060 ( -0.139 -1.201 0.000) 1.209 5.072 ( 0.095 1.517 0.000) 1.520 5.075 ( -0.063 -0.888 0.000) 0.890 5.086 ( 0.168 0.100 0.000) 0.195 5.086 ( -0.049 0.780 0.000) 0.781 5.245 ( 0.328 -2.520 0.000) 2.541 5.273 ( 0.658 -4.116 0.000) 4.168 5.293 ( -0.790 -2.373 0.000) 2.501 5.316 ( -0.148 -3.173 0.000) 3.176 5.410 ( 0.305 1.151 0.000) 1.190 5.423 ( 0.018 1.373 0.000) 1.373 5.425 ( 0.434 0.561 0.000) 0.709 5.434 ( -0.203 0.810 0.000) 0.835 5.484 ( -0.823 -0.771 0.000) 1.127 5.501 ( -1.203 -0.596 0.000) 1.342 5.508 ( -0.482 -1.442 0.000) 1.521 5.547 ( -1.026 -1.798 0.000) 2.070 13.749 ( 0.096 -0.389 0.000) 0.401 13.750 ( 0.053 -0.387 0.000) 0.391 13.754 ( 0.648 -0.637 0.000) 0.909 13.758 ( 0.120 -0.568 0.000) 0.580 14.264 ( 0.436 -0.142 0.000) 0.459 14.314 ( 1.634 -0.212 0.000) 1.648 14.368 ( -1.181 -1.277 0.000) 1.739 14.383 ( -1.776 -1.719 0.000) 2.472 14.387 ( 0.503 -0.732 0.000) 0.888 14.461 ( -0.396 0.476 0.000) 0.619 14.461 ( 2.103 -1.729 0.000) 2.722 14.535 ( -0.054 0.590 0.000) 0.593 14.672 ( 2.559 2.515 0.000) 3.588 14.729 ( 2.778 -0.533 0.000) 2.829 14.916 ( -4.102 0.998 0.000) 4.222 14.952 ( -2.591 -0.484 0.000) 2.636 ======================= Grid point 12 (9/36) ======================= q-point: ( 0.40 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 6.871 7.744 0.000) 10.352 0.753 ( 8.924 7.058 0.000) 11.378 0.841 ( -1.538 5.241 0.000) 5.462 0.913 ( -3.728 3.611 0.000) 5.190 0.976 ( -0.261 1.650 0.000) 1.670 1.016 ( -1.709 -0.859 0.000) 1.913 1.077 ( -2.142 5.487 0.000) 5.890 1.095 ( -1.545 2.846 0.000) 3.238 1.206 ( 5.275 3.501 0.000) 6.331 1.208 ( -0.011 3.267 0.000) 3.267 1.216 ( -0.969 1.648 0.000) 1.912 1.315 ( -5.121 0.573 0.000) 5.153 1.346 ( 1.292 0.438 0.000) 1.364 1.366 ( 2.091 3.712 0.000) 4.260 1.411 ( -1.118 0.246 0.000) 1.145 1.425 ( -0.979 1.442 0.000) 1.743 1.440 ( 0.852 -0.598 0.000) 1.041 1.458 ( -1.022 -0.116 0.000) 1.029 1.513 ( 6.443 6.967 0.000) 9.490 1.530 ( 0.496 1.048 0.000) 1.159 1.543 ( -1.024 3.136 0.000) 3.299 1.648 ( -4.874 5.503 0.000) 7.351 1.741 ( 2.349 3.728 0.000) 4.406 1.788 ( -2.247 1.718 0.000) 2.828 1.815 ( 2.883 -1.577 0.000) 3.287 1.853 ( -0.112 -0.258 0.000) 0.282 1.906 ( 2.088 0.656 0.000) 2.189 1.928 ( -0.288 1.848 0.000) 1.870 1.974 ( 0.839 0.247 0.000) 0.874 1.982 ( 0.147 0.909 0.000) 0.920 2.067 ( -0.404 0.852 0.000) 0.943 2.075 ( -0.893 2.903 0.000) 3.037 2.232 ( 1.515 -0.155 0.000) 1.523 2.249 ( -0.170 -1.269 0.000) 1.280 2.279 ( 0.445 -1.119 0.000) 1.204 2.283 ( 0.238 -2.210 0.000) 2.223 2.320 ( 1.190 0.347 0.000) 1.240 2.330 ( -0.274 -0.600 0.000) 0.659 2.424 ( -0.191 -2.421 0.000) 2.428 2.439 ( -1.781 -2.950 0.000) 3.446 2.521 ( -0.225 0.023 0.000) 0.226 2.543 ( -2.066 -0.429 0.000) 2.110 2.574 ( 0.201 -0.396 0.000) 0.444 2.601 ( -2.078 -1.174 0.000) 2.387 2.855 ( 1.347 6.057 0.000) 6.205 2.878 ( -0.933 5.798 0.000) 5.873 2.911 ( 1.632 3.425 0.000) 3.794 2.929 ( -0.107 3.162 0.000) 3.164 5.044 ( 0.119 -3.305 0.000) 3.307 5.047 ( -0.174 -2.831 0.000) 2.836 5.051 ( 0.345 -3.621 0.000) 3.637 5.057 ( -0.221 -2.872 0.000) 2.880 5.074 ( 0.054 1.346 0.000) 1.347 5.074 ( 0.014 0.612 0.000) 0.612 5.086 ( 0.037 0.810 0.000) 0.811 5.087 ( -0.067 0.536 0.000) 0.540 5.257 ( 0.785 -2.471 0.000) 2.593 5.275 ( -0.958 -2.387 0.000) 2.572 5.290 ( 0.933 -4.050 0.000) 4.156 5.307 ( -0.706 -3.700 0.000) 3.767 5.418 ( 0.350 1.437 0.000) 1.479 5.423 ( -0.148 1.583 0.000) 1.590 5.431 ( 0.168 0.943 0.000) 0.958 5.432 ( 0.024 0.960 0.000) 0.960 5.471 ( -0.326 -0.892 0.000) 0.950 5.477 ( -0.928 -0.783 0.000) 1.214 5.505 ( 0.325 -1.738 0.000) 1.768 5.522 ( -1.280 -1.881 0.000) 2.276 13.751 ( 0.082 -0.368 0.000) 0.377 13.751 ( 0.027 -0.370 0.000) 0.371 13.761 ( 0.138 -0.594 0.000) 0.610 13.762 ( 0.117 -0.649 0.000) 0.659 14.290 ( 2.011 -0.976 0.000) 2.235 14.332 ( 0.519 -1.424 0.000) 1.516 14.337 ( -2.414 -1.501 0.000) 2.842 14.346 ( -1.065 -1.488 0.000) 1.830 14.415 ( 1.837 0.232 0.000) 1.851 14.446 ( -1.143 0.605 0.000) 1.293 14.502 ( 1.806 -0.286 0.000) 1.828 14.528 ( -0.772 0.469 0.000) 0.903 14.740 ( 4.010 2.019 0.000) 4.489 14.799 ( 4.048 -0.391 0.000) 4.066 14.826 ( -4.580 1.859 0.000) 4.943 14.882 ( -4.079 -0.453 0.000) 4.104 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 0.000 9.705 0.000) 9.705 0.806 ( 0.000 9.986 0.000) 9.986 0.865 ( 0.000 3.395 0.000) 3.395 0.922 ( 0.000 -3.803 0.000) 3.803 1.022 ( 0.000 6.827 0.000) 6.827 1.081 ( 0.000 1.903 0.000) 1.903 1.134 ( 0.000 -0.520 0.000) 0.520 1.167 ( 0.000 -5.695 0.000) 5.695 1.225 ( 0.000 -2.868 0.000) 2.868 1.230 ( 0.000 -2.788 0.000) 2.788 1.262 ( 0.000 -1.134 0.000) 1.134 1.289 ( 0.000 0.590 0.000) 0.590 1.371 ( 0.000 -1.294 0.000) 1.294 1.393 ( 0.000 -3.718 0.000) 3.718 1.394 ( 0.000 1.119 0.000) 1.119 1.403 ( 0.000 0.367 0.000) 0.367 1.432 ( 0.000 -1.837 0.000) 1.837 1.443 ( 0.000 -3.945 0.000) 3.945 1.517 ( 0.000 7.662 0.000) 7.662 1.586 ( 0.000 11.945 0.000) 11.945 1.607 ( 0.000 2.326 0.000) 2.326 1.610 ( 0.000 -3.520 0.000) 3.520 1.656 ( 0.000 -2.668 0.000) 2.668 1.780 ( 0.000 -3.924 0.000) 3.924 1.849 ( 0.000 4.917 0.000) 4.917 1.926 ( 0.000 0.693 0.000) 0.693 1.951 ( 0.000 6.652 0.000) 6.652 1.997 ( 0.000 8.496 0.000) 8.496 2.002 ( 0.000 1.756 0.000) 1.756 2.025 ( 0.000 -0.273 0.000) 0.273 2.054 ( 0.000 -2.738 0.000) 2.738 2.123 ( 0.000 -1.041 0.000) 1.041 2.201 ( 0.000 -0.849 0.000) 0.849 2.244 ( 0.000 0.803 0.000) 0.803 2.247 ( 0.000 -1.892 0.000) 1.892 2.252 ( 0.000 0.054 0.000) 0.054 2.288 ( 0.000 -0.060 0.000) 0.060 2.320 ( 0.000 3.327 0.000) 3.327 2.362 ( 0.000 -9.169 0.000) 9.169 2.384 ( 0.000 -2.713 0.000) 2.713 2.592 ( 0.000 0.784 0.000) 0.784 2.597 ( 0.000 0.222 0.000) 0.222 2.608 ( 0.000 -0.802 0.000) 0.802 2.608 ( 0.000 -0.664 0.000) 0.664 2.912 ( 0.000 3.003 0.000) 3.003 2.915 ( 0.000 2.489 0.000) 2.489 2.991 ( 0.000 3.368 0.000) 3.368 3.001 ( 0.000 2.459 0.000) 2.459 4.973 ( 0.000 -2.180 0.000) 2.180 4.975 ( 0.000 -2.336 0.000) 2.336 5.000 ( 0.000 -2.129 0.000) 2.129 5.001 ( 0.000 -2.371 0.000) 2.371 5.087 ( 0.000 0.645 0.000) 0.645 5.091 ( 0.000 0.193 0.000) 0.193 5.096 ( 0.000 0.796 0.000) 0.796 5.101 ( 0.000 0.326 0.000) 0.326 5.210 ( 0.000 -0.712 0.000) 0.712 5.213 ( 0.000 -1.176 0.000) 1.176 5.269 ( 0.000 -0.727 0.000) 0.727 5.273 ( 0.000 -1.173 0.000) 1.173 5.422 ( 0.000 0.386 0.000) 0.386 5.424 ( 0.000 0.077 0.000) 0.077 5.441 ( 0.000 0.512 0.000) 0.512 5.446 ( 0.000 0.084 0.000) 0.084 5.489 ( 0.000 -0.004 0.000) 0.004 5.493 ( 0.000 -0.580 0.000) 0.580 5.515 ( 0.000 0.543 0.000) 0.543 5.531 ( 0.000 -1.015 0.000) 1.015 13.739 ( 0.000 -0.120 0.000) 0.120 13.740 ( 0.000 -0.241 0.000) 0.241 13.744 ( 0.000 -0.075 0.000) 0.075 13.747 ( 0.000 -0.355 0.000) 0.355 14.292 ( 0.000 1.064 0.000) 1.064 14.294 ( 0.000 0.885 0.000) 0.885 14.364 ( 0.000 -0.290 0.000) 0.290 14.367 ( 0.000 -1.307 0.000) 1.307 14.373 ( 0.000 -1.087 0.000) 1.087 14.374 ( 0.000 -2.247 0.000) 2.247 14.477 ( 0.000 1.191 0.000) 1.191 14.512 ( 0.000 -2.038 0.000) 2.038 14.696 ( 0.000 1.724 0.000) 1.724 14.707 ( 0.000 0.491 0.000) 0.491 14.964 ( 0.000 0.514 0.000) 0.514 14.975 ( 0.000 -0.379 0.000) 0.379 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.20 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 3.056 9.468 0.000) 9.949 0.824 ( 2.017 8.766 0.000) 8.995 0.885 ( 1.985 2.278 0.000) 3.021 0.950 ( 2.420 -3.404 0.000) 4.177 1.014 ( -0.781 4.183 0.000) 4.255 1.061 ( -1.813 2.911 0.000) 3.430 1.102 ( -2.373 -4.418 0.000) 5.015 1.166 ( -0.218 -6.198 0.000) 6.202 1.204 ( -0.401 2.544 0.000) 2.575 1.244 ( -0.105 4.777 0.000) 4.778 1.282 ( 3.480 -4.945 0.000) 6.046 1.312 ( -2.898 0.515 0.000) 2.943 1.350 ( 1.875 0.620 0.000) 1.975 1.357 ( -3.836 -0.039 0.000) 3.836 1.387 ( 1.695 -1.691 0.000) 2.394 1.390 ( -2.848 -2.233 0.000) 3.619 1.447 ( 0.986 -0.537 0.000) 1.123 1.485 ( 3.326 -2.973 0.000) 4.462 1.547 ( 1.509 4.934 0.000) 5.160 1.609 ( -0.726 -1.110 0.000) 1.326 1.632 ( 3.892 12.216 0.000) 12.821 1.635 ( 3.243 0.862 0.000) 3.356 1.678 ( 2.447 -2.912 0.000) 3.803 1.811 ( 2.618 -3.023 0.000) 3.999 1.845 ( 0.249 3.403 0.000) 3.412 1.907 ( -1.860 0.500 0.000) 1.926 1.945 ( -0.836 5.513 0.000) 5.576 1.982 ( -1.948 1.278 0.000) 2.330 1.994 ( 0.028 6.705 0.000) 6.705 2.015 ( -0.352 1.044 0.000) 1.102 2.058 ( 0.032 -2.238 0.000) 2.238 2.115 ( -0.924 -1.748 0.000) 1.977 2.204 ( 0.460 -0.776 0.000) 0.902 2.237 ( -0.398 1.121 0.000) 1.189 2.240 ( -0.304 -1.955 0.000) 1.978 2.255 ( -0.023 -0.737 0.000) 0.738 2.306 ( 1.319 -0.014 0.000) 1.319 2.330 ( 0.835 2.733 0.000) 2.858 2.364 ( 0.070 -6.652 0.000) 6.653 2.385 ( -0.058 -2.448 0.000) 2.449 2.563 ( -2.310 0.908 0.000) 2.482 2.580 ( -1.578 0.303 0.000) 1.606 2.584 ( -2.067 -0.989 0.000) 2.291 2.596 ( -1.143 -1.259 0.000) 1.700 2.929 ( 1.462 3.219 0.000) 3.536 2.939 ( 1.906 2.167 0.000) 2.886 2.990 ( -0.208 3.345 0.000) 3.352 3.000 ( -0.095 2.369 0.000) 2.370 4.974 ( 0.121 -2.194 0.000) 2.197 4.976 ( 0.162 -2.360 0.000) 2.365 4.995 ( -0.474 -2.136 0.000) 2.188 4.997 ( -0.366 -2.370 0.000) 2.398 5.090 ( 0.274 0.704 0.000) 0.755 5.095 ( 0.308 0.187 0.000) 0.361 5.097 ( 0.048 0.776 0.000) 0.777 5.101 ( 0.004 0.364 0.000) 0.364 5.214 ( 0.401 -0.663 0.000) 0.775 5.219 ( 0.533 -1.280 0.000) 1.386 5.262 ( -0.663 -0.610 0.000) 0.901 5.269 ( -0.501 -1.332 0.000) 1.423 5.427 ( 0.512 0.466 0.000) 0.692 5.430 ( 0.522 0.056 0.000) 0.525 5.441 ( 0.042 0.404 0.000) 0.407 5.444 ( -0.140 0.161 0.000) 0.213 5.478 ( -0.869 0.095 0.000) 0.874 5.487 ( -0.611 -0.721 0.000) 0.945 5.502 ( -1.180 0.606 0.000) 1.327 5.519 ( -1.115 -1.060 0.000) 1.539 13.743 ( 0.191 -0.138 0.000) 0.236 13.744 ( 0.400 -0.301 0.000) 0.501 13.745 ( 0.074 -0.068 0.000) 0.100 13.748 ( 0.086 -0.366 0.000) 0.376 14.274 ( -0.316 1.101 0.000) 1.145 14.302 ( -0.240 -1.278 0.000) 1.301 14.350 ( -1.306 -0.395 0.000) 1.365 14.355 ( -1.609 -0.929 0.000) 1.858 14.381 ( 2.260 0.886 0.000) 2.427 14.418 ( 2.876 -2.371 0.000) 3.727 14.476 ( -0.187 1.274 0.000) 1.288 14.512 ( -0.038 -2.074 0.000) 2.075 14.719 ( 2.288 1.837 0.000) 2.934 14.735 ( 2.648 0.246 0.000) 2.659 14.933 ( -2.929 0.925 0.000) 3.072 14.948 ( -2.603 -0.395 0.000) 2.633 ======================= Grid point 17 (12/36) ======================= q-point: ( 0.40 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 4.216 5.237 0.000) 6.723 0.894 ( 4.021 7.916 0.000) 8.878 0.927 ( 1.327 1.766 0.000) 2.209 0.971 ( -3.056 1.207 0.000) 3.286 0.990 ( 0.101 0.064 0.000) 0.120 1.014 ( -2.594 3.998 0.000) 4.765 1.093 ( 2.247 -6.937 0.000) 7.292 1.148 ( -2.022 -6.594 0.000) 6.897 1.212 ( 1.160 6.023 0.000) 6.134 1.237 ( -0.937 5.852 0.000) 5.927 1.267 ( -1.081 2.325 0.000) 2.564 1.283 ( -2.756 1.088 0.000) 2.962 1.353 ( -0.021 -2.980 0.000) 2.980 1.357 ( 3.183 -4.764 0.000) 5.729 1.361 ( -0.514 -0.818 0.000) 0.966 1.408 ( -0.840 -3.851 0.000) 3.942 1.474 ( 2.542 3.974 0.000) 4.717 1.530 ( 1.661 -1.336 0.000) 2.132 1.537 ( -2.652 3.370 0.000) 4.289 1.567 ( -2.343 0.119 0.000) 2.346 1.718 ( 3.928 2.173 0.000) 4.488 1.725 ( 3.907 10.228 0.000) 10.949 1.758 ( 4.849 -2.287 0.000) 5.361 1.836 ( -0.748 -0.584 0.000) 0.949 1.853 ( -2.025 3.002 0.000) 3.622 1.894 ( 3.328 -1.720 0.000) 3.746 1.896 ( -3.779 5.163 0.000) 6.399 1.948 ( -1.839 0.022 0.000) 1.839 2.004 ( 0.760 3.355 0.000) 3.440 2.012 ( -0.058 2.020 0.000) 2.021 2.060 ( 0.547 -1.853 0.000) 1.932 2.086 ( -1.788 -2.399 0.000) 2.992 2.221 ( 1.050 -0.710 0.000) 1.267 2.232 ( -0.117 0.229 0.000) 0.257 2.239 ( 0.155 -2.008 0.000) 2.014 2.248 ( -0.630 -1.445 0.000) 1.576 2.328 ( 0.876 0.728 0.000) 1.139 2.340 ( -0.130 1.618 0.000) 1.624 2.366 ( 0.327 -3.206 0.000) 3.223 2.378 ( -0.621 -2.055 0.000) 2.147 2.529 ( -0.589 0.803 0.000) 0.995 2.544 ( -1.728 0.617 0.000) 1.835 2.553 ( -0.454 -1.410 0.000) 1.481 2.567 ( -1.502 -1.620 0.000) 2.210 2.959 ( 1.371 3.492 0.000) 3.752 2.975 ( 1.503 1.841 0.000) 2.376 2.980 ( -0.768 3.466 0.000) 3.550 2.995 ( -0.523 2.004 0.000) 2.071 4.978 ( 0.259 -2.179 0.000) 2.194 4.981 ( 0.318 -2.432 0.000) 2.453 4.985 ( -0.443 -2.135 0.000) 2.180 4.989 ( -0.428 -2.448 0.000) 2.485 5.095 ( 0.215 0.762 0.000) 0.792 5.097 ( -0.026 0.754 0.000) 0.754 5.100 ( 0.149 0.289 0.000) 0.325 5.101 ( 0.004 0.393 0.000) 0.393 5.226 ( 0.830 -0.582 0.000) 1.013 5.234 ( 0.953 -1.454 0.000) 1.739 5.245 ( -0.973 -0.537 0.000) 1.111 5.254 ( -0.956 -1.487 0.000) 1.767 5.439 ( 0.464 0.600 0.000) 0.758 5.442 ( -0.019 0.415 0.000) 0.415 5.443 ( 0.597 0.211 0.000) 0.633 5.444 ( 0.219 0.184 0.000) 0.286 5.463 ( -0.349 0.194 0.000) 0.400 5.475 ( -1.286 0.572 0.000) 1.408 5.477 ( -0.023 -1.044 0.000) 1.044 5.492 ( -1.332 -1.117 0.000) 1.738 13.746 ( 0.113 -0.026 0.000) 0.116 13.747 ( 0.046 -0.041 0.000) 0.062 13.750 ( 0.127 -0.425 0.000) 0.443 13.750 ( 0.118 -0.416 0.000) 0.433 14.283 ( 1.185 0.340 0.000) 1.233 14.302 ( 0.476 -1.400 0.000) 1.479 14.317 ( -1.976 -0.422 0.000) 2.021 14.321 ( -1.369 -0.850 0.000) 1.612 14.431 ( 2.316 1.542 0.000) 2.783 14.465 ( -1.056 1.502 0.000) 1.836 14.472 ( 2.321 -2.252 0.000) 3.234 14.505 ( -0.888 -2.155 0.000) 2.331 14.781 ( 3.688 1.873 0.000) 4.136 14.802 ( 3.828 -0.149 0.000) 3.830 14.860 ( -4.079 1.559 0.000) 4.367 14.880 ( -3.881 -0.362 0.000) 3.898 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.243 ( 0.000 0.000 12.215) 12.215 0.295 ( 0.000 0.000 14.453) 14.453 0.496 ( 0.000 0.000 24.017) 24.017 0.694 ( 0.000 0.000 -9.785) 9.785 0.703 ( 0.000 0.000 -0.364) 0.364 0.839 ( 0.000 0.000 -3.344) 3.344 0.901 ( 0.000 0.000 -1.934) 1.934 0.978 ( 0.000 0.000 3.426) 3.426 1.019 ( 0.000 0.000 0.300) 0.300 1.187 ( 0.000 0.000 -2.406) 2.406 1.217 ( 0.000 0.000 0.082) 0.082 1.314 ( 0.000 0.000 0.703) 0.703 1.326 ( 0.000 0.000 -3.063) 3.063 1.346 ( 0.000 0.000 -0.477) 0.477 1.366 ( 0.000 0.000 0.757) 0.757 1.383 ( 0.000 0.000 -2.289) 2.289 1.388 ( 0.000 0.000 0.042) 0.042 1.392 ( 0.000 0.000 -8.553) 8.553 1.450 ( 0.000 0.000 2.282) 2.282 1.504 ( 0.000 0.000 1.695) 1.695 1.553 ( 0.000 0.000 1.990) 1.990 1.645 ( 0.000 0.000 -4.697) 4.697 1.725 ( 0.000 0.000 -3.607) 3.607 1.778 ( 0.000 0.000 -2.850) 2.850 1.784 ( 0.000 0.000 0.033) 0.033 1.805 ( 0.000 0.000 -0.615) 0.615 1.847 ( 0.000 0.000 0.281) 0.281 1.867 ( 0.000 0.000 -0.593) 0.593 1.927 ( 0.000 0.000 3.435) 3.435 2.076 ( 0.000 0.000 -1.421) 1.421 2.139 ( 0.000 0.000 6.229) 6.229 2.166 ( 0.000 0.000 1.391) 1.391 2.179 ( 0.000 0.000 2.118) 2.118 2.213 ( 0.000 0.000 0.542) 0.542 2.245 ( 0.000 0.000 -0.241) 0.241 2.298 ( 0.000 0.000 -0.224) 0.224 2.314 ( 0.000 0.000 -1.827) 1.827 2.321 ( 0.000 0.000 -1.433) 1.433 2.477 ( 0.000 0.000 6.756) 6.756 2.492 ( 0.000 0.000 0.110) 0.110 2.508 ( 0.000 0.000 -0.790) 0.790 2.548 ( 0.000 0.000 1.004) 1.004 2.575 ( 0.000 0.000 -0.322) 0.322 2.639 ( 0.000 0.000 1.640) 1.640 2.745 ( 0.000 0.000 -2.451) 2.451 2.757 ( 0.000 0.000 -3.163) 3.163 2.808 ( 0.000 0.000 0.443) 0.443 2.830 ( 0.000 0.000 -1.518) 1.518 5.028 ( 0.000 0.000 0.051) 0.051 5.030 ( 0.000 0.000 -0.030) 0.030 5.040 ( 0.000 0.000 0.195) 0.195 5.050 ( 0.000 0.000 -0.210) 0.210 5.108 ( 0.000 0.000 0.193) 0.193 5.123 ( 0.000 0.000 0.346) 0.346 5.125 ( 0.000 0.000 -0.328) 0.328 5.138 ( 0.000 0.000 -0.429) 0.429 5.342 ( 0.000 0.000 0.412) 0.412 5.352 ( 0.000 0.000 0.328) 0.328 5.369 ( 0.000 0.000 -0.355) 0.355 5.372 ( 0.000 0.000 -0.581) 0.581 5.390 ( 0.000 0.000 0.300) 0.300 5.393 ( 0.000 0.000 1.081) 1.081 5.404 ( 0.000 0.000 -0.242) 0.242 5.429 ( 0.000 0.000 -0.594) 0.594 5.550 ( 0.000 0.000 0.239) 0.239 5.561 ( 0.000 0.000 0.774) 0.774 5.561 ( 0.000 0.000 -0.208) 0.208 5.606 ( 0.000 0.000 -1.101) 1.101 13.758 ( 0.000 0.000 0.088) 0.088 13.760 ( 0.000 0.000 0.086) 0.086 13.763 ( 0.000 0.000 0.052) 0.052 13.770 ( 0.000 0.000 -0.120) 0.120 14.293 ( 0.000 0.000 1.574) 1.574 14.306 ( 0.000 0.000 0.940) 0.940 14.345 ( 0.000 0.000 0.359) 0.359 14.365 ( 0.000 0.000 -0.448) 0.448 14.425 ( 0.000 0.000 -0.833) 0.833 14.436 ( 0.000 0.000 0.226) 0.226 14.445 ( 0.000 0.000 -0.140) 0.140 14.457 ( 0.000 0.000 -2.926) 2.926 14.594 ( 0.000 0.000 3.724) 3.724 14.734 ( 0.000 0.000 -2.532) 2.532 15.016 ( 0.000 0.000 0.122) 0.122 15.020 ( 0.000 0.000 -0.011) 0.011 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.305 ( 7.318 0.000 7.769) 10.673 0.370 ( 10.332 0.000 7.547) 12.794 0.684 ( 2.307 0.000 -2.445) 3.361 0.722 ( 2.715 0.000 -8.284) 8.717 0.735 ( 13.862 0.000 15.008) 20.430 0.825 ( -0.102 0.000 -1.671) 1.674 0.944 ( 2.269 0.000 -5.215) 5.687 0.952 ( -2.653 0.000 2.203) 3.448 0.960 ( -5.502 0.000 0.747) 5.553 1.155 ( -3.639 0.000 -0.041) 3.639 1.189 ( -1.225 0.000 -2.867) 3.117 1.262 ( -4.148 0.000 -2.946) 5.088 1.320 ( 0.668 0.000 0.835) 1.070 1.345 ( -1.581 0.000 0.175) 1.591 1.350 ( 0.176 0.000 -0.305) 0.352 1.369 ( 0.269 0.000 0.728) 0.776 1.387 ( -0.167 0.000 0.046) 0.173 1.442 ( 1.869 0.000 -3.087) 3.609 1.461 ( 0.617 0.000 -1.060) 1.227 1.525 ( 1.220 0.000 0.769) 1.442 1.586 ( -3.048 0.000 -1.751) 3.515 1.604 ( 3.658 0.000 -6.684) 7.619 1.732 ( -1.923 0.000 1.956) 2.743 1.786 ( 0.204 0.000 -0.029) 0.206 1.800 ( 2.607 0.000 -0.624) 2.680 1.807 ( 0.130 0.000 -0.767) 0.778 1.838 ( -0.658 0.000 0.408) 0.774 1.860 ( -0.658 0.000 -0.573) 0.872 1.925 ( 0.998 0.000 2.531) 2.721 2.066 ( -3.369 0.000 0.066) 3.370 2.073 ( -2.513 0.000 4.647) 5.283 2.167 ( -0.245 0.000 2.479) 2.491 2.193 ( 1.296 0.000 1.897) 2.297 2.257 ( 1.025 0.000 -0.402) 1.101 2.266 ( 3.837 0.000 1.621) 4.166 2.289 ( -0.954 0.000 0.001) 0.954 2.315 ( -0.562 0.000 -1.314) 1.429 2.316 ( 1.103 0.000 -0.571) 1.242 2.487 ( 0.058 0.000 3.521) 3.521 2.494 ( 0.372 0.000 0.311) 0.485 2.519 ( 0.776 0.000 -0.810) 1.122 2.550 ( 0.137 0.000 0.680) 0.693 2.568 ( -0.716 0.000 -0.182) 0.738 2.598 ( -5.344 0.000 2.989) 6.123 2.679 ( 1.941 0.000 1.525) 2.468 2.777 ( -0.331 0.000 0.329) 0.466 2.789 ( 1.479 0.000 -2.355) 2.781 2.938 ( 1.376 0.000 -8.144) 8.260 5.030 ( 0.114 0.000 0.050) 0.124 5.031 ( 0.079 0.000 -0.002) 0.079 5.041 ( 0.067 0.000 0.139) 0.154 5.049 ( -0.127 0.000 -0.176) 0.217 5.110 ( 0.211 0.000 0.253) 0.329 5.122 ( 0.001 0.000 0.026) 0.026 5.131 ( 0.274 0.000 0.123) 0.300 5.139 ( 0.088 0.000 -0.344) 0.355 5.340 ( 0.126 0.000 0.344) 0.367 5.353 ( 0.155 0.000 0.304) 0.342 5.368 ( -0.136 0.000 -0.225) 0.264 5.372 ( -0.259 0.000 -0.516) 0.578 5.390 ( 0.042 0.000 0.181) 0.186 5.391 ( 0.104 0.000 0.809) 0.816 5.402 ( -0.190 0.000 -0.233) 0.301 5.428 ( -0.270 0.000 -0.539) 0.603 5.535 ( -1.053 0.000 0.013) 1.053 5.543 ( -0.942 0.000 -0.186) 0.961 5.563 ( -0.243 0.000 0.363) 0.437 5.598 ( -0.802 0.000 -1.004) 1.285 13.760 ( 0.184 0.000 0.122) 0.221 13.764 ( 0.098 0.000 0.021) 0.100 13.772 ( 0.305 0.000 -0.041) 0.308 13.776 ( 0.444 0.000 -0.364) 0.574 14.307 ( 1.332 0.000 1.467) 1.981 14.352 ( 0.759 0.000 0.335) 0.830 14.367 ( 2.418 0.000 -2.787) 3.690 14.372 ( 0.674 0.000 -0.452) 0.811 14.427 ( -0.876 0.000 0.277) 0.918 14.430 ( 0.968 0.000 -0.031) 0.969 14.437 ( -0.740 0.000 -0.162) 0.758 14.484 ( 1.217 0.000 -2.227) 2.537 14.620 ( 2.729 0.000 2.251) 3.537 14.743 ( 0.949 0.000 -2.509) 2.682 14.913 ( -5.680 0.000 4.536) 7.269 14.996 ( -2.956 0.000 -0.997) 3.119 ======================= Grid point 37 (15/36) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 11.213 0.000 -1.653) 11.334 0.592 ( 11.183 0.000 3.817) 11.817 0.679 ( -3.706 0.000 -4.607) 5.912 0.778 ( -1.780 0.000 -2.136) 2.781 0.822 ( -3.369 0.000 -0.730) 3.447 0.834 ( 2.103 0.000 -4.259) 4.750 0.886 ( -4.033 0.000 -0.845) 4.120 0.912 ( -4.705 0.000 -7.303) 8.687 1.028 ( 11.684 0.000 7.171) 13.709 1.137 ( 2.193 0.000 0.177) 2.201 1.158 ( -2.442 0.000 -1.964) 3.133 1.193 ( -3.020 0.000 -1.381) 3.320 1.337 ( 0.874 0.000 0.934) 1.279 1.341 ( 1.921 0.000 2.370) 3.051 1.349 ( -0.256 0.000 0.561) 0.617 1.374 ( 0.266 0.000 0.237) 0.357 1.381 ( -0.398 0.000 0.045) 0.401 1.423 ( -3.801 0.000 -0.585) 3.845 1.476 ( 0.522 0.000 -1.377) 1.472 1.504 ( -2.898 0.000 -0.415) 2.928 1.563 ( 2.262 0.000 1.203) 2.562 1.634 ( -4.550 0.000 4.690) 6.535 1.734 ( 6.710 0.000 -6.617) 9.424 1.793 ( 0.503 0.000 -0.217) 0.548 1.805 ( -0.503 0.000 -0.649) 0.821 1.832 ( 0.247 0.000 0.173) 0.301 1.842 ( -1.519 0.000 -2.855) 3.234 1.844 ( -0.817 0.000 -0.387) 0.904 1.950 ( 0.738 0.000 1.880) 2.019 1.967 ( -2.860 0.000 1.969) 3.473 2.087 ( 2.074 0.000 3.309) 3.905 2.137 ( -2.427 0.000 3.520) 4.276 2.226 ( 1.858 0.000 1.313) 2.276 2.262 ( -1.653 0.000 0.589) 1.755 2.280 ( 1.133 0.000 -0.729) 1.347 2.300 ( -0.879 0.000 -1.046) 1.366 2.343 ( 3.592 0.000 1.847) 4.039 2.363 ( 2.492 0.000 2.534) 3.554 2.467 ( -1.329 0.000 0.279) 1.357 2.501 ( -4.236 0.000 1.213) 4.406 2.509 ( 1.036 0.000 0.365) 1.098 2.527 ( -0.334 0.000 -0.299) 0.448 2.550 ( -0.005 0.000 0.011) 0.012 2.555 ( -0.345 0.000 -0.084) 0.355 2.728 ( 2.298 0.000 0.883) 2.462 2.762 ( -1.172 0.000 0.670) 1.350 2.838 ( 3.249 0.000 -3.473) 4.756 2.907 ( -3.265 0.000 -5.694) 6.563 5.032 ( 0.098 0.000 0.053) 0.112 5.033 ( 0.040 0.000 0.043) 0.058 5.043 ( 0.125 0.000 0.016) 0.126 5.046 ( -0.180 0.000 -0.095) 0.204 5.115 ( 0.303 0.000 0.333) 0.450 5.121 ( -0.174 0.000 0.277) 0.327 5.136 ( 0.239 0.000 0.032) 0.242 5.139 ( -0.094 0.000 -0.162) 0.187 5.348 ( 0.576 0.000 0.219) 0.616 5.358 ( 0.271 0.000 0.220) 0.349 5.361 ( -0.680 0.000 0.142) 0.695 5.363 ( -0.272 0.000 0.037) 0.275 5.392 ( 0.182 0.000 -0.049) 0.188 5.397 ( -0.260 0.000 -0.188) 0.321 5.401 ( 0.739 0.000 -0.105) 0.746 5.417 ( -0.773 0.000 -0.401) 0.871 5.520 ( -0.286 0.000 -0.108) 0.306 5.525 ( -0.696 0.000 -0.100) 0.703 5.563 ( 0.375 0.000 -0.438) 0.577 5.578 ( -1.044 0.000 -0.858) 1.351 13.764 ( 0.191 0.000 0.168) 0.255 13.766 ( 0.044 0.000 0.132) 0.139 13.776 ( 0.136 0.000 0.032) 0.140 13.778 ( -0.076 0.000 -0.076) 0.107 14.342 ( 1.993 0.000 0.863) 2.172 14.373 ( 1.233 0.000 0.226) 1.254 14.375 ( -0.995 0.000 -0.868) 1.321 14.388 ( 0.603 0.000 -0.459) 0.757 14.406 ( -0.817 0.000 0.394) 0.907 14.418 ( -1.131 0.000 -0.164) 1.143 14.455 ( 1.366 0.000 0.633) 1.506 14.482 ( -1.115 0.000 -0.035) 1.115 14.689 ( 3.661 0.000 0.757) 3.738 14.748 ( -1.605 0.000 -0.502) 1.682 14.860 ( 1.086 0.000 0.590) 1.236 14.922 ( -3.990 0.000 -1.518) 4.269 ======================= Grid point 40 (16/36) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 0.000 8.479 10.413) 13.428 0.486 ( 0.000 9.394 13.436) 16.394 0.674 ( 0.000 17.209 7.793) 18.891 0.723 ( 0.000 6.156 2.906) 6.807 0.820 ( 0.000 7.809 -5.174) 9.367 0.850 ( 0.000 1.371 -3.030) 3.326 0.917 ( 0.000 3.725 -3.583) 5.169 1.078 ( 0.000 4.937 2.702) 5.628 1.139 ( 0.000 9.333 -0.091) 9.333 1.164 ( 0.000 -0.855 -0.319) 0.913 1.189 ( 0.000 4.204 -2.666) 4.978 1.306 ( 0.000 -0.522 -3.271) 3.312 1.313 ( 0.000 -0.952 1.171) 1.510 1.358 ( 0.000 -0.507 -2.826) 2.871 1.395 ( 0.000 1.629 0.813) 1.820 1.409 ( 0.000 1.560 0.087) 1.563 1.448 ( 0.000 3.432 -3.636) 5.000 1.452 ( 0.000 3.693 -0.445) 3.720 1.487 ( 0.000 0.113 0.864) 0.872 1.490 ( 0.000 3.450 -0.345) 3.467 1.494 ( 0.000 -4.500 0.783) 4.568 1.630 ( 0.000 -0.414 -5.599) 5.615 1.698 ( 0.000 -1.983 -3.643) 4.147 1.709 ( 0.000 -3.691 -1.268) 3.902 1.823 ( 0.000 -1.027 3.700) 3.840 1.844 ( 0.000 1.647 0.272) 1.670 1.847 ( 0.000 -2.567 1.439) 2.942 1.889 ( 0.000 2.561 0.254) 2.574 1.961 ( 0.000 5.792 -0.476) 5.811 2.040 ( 0.000 -3.482 3.512) 4.945 2.056 ( 0.000 -1.530 -2.414) 2.858 2.083 ( 0.000 -4.057 4.516) 6.071 2.211 ( 0.000 0.159 0.863) 0.878 2.212 ( 0.000 1.850 2.133) 2.823 2.256 ( 0.000 0.830 -0.046) 0.831 2.302 ( 0.000 -1.147 -1.547) 1.926 2.328 ( 0.000 -0.214 -0.022) 0.215 2.408 ( 0.000 2.358 -5.068) 5.590 2.419 ( 0.000 -3.715 4.308) 5.688 2.509 ( 0.000 0.151 -1.309) 1.318 2.557 ( 0.000 4.130 1.626) 4.439 2.569 ( 0.000 1.859 0.247) 1.876 2.587 ( 0.000 0.653 -0.320) 0.727 2.665 ( 0.000 1.352 0.432) 1.419 2.753 ( 0.000 -0.386 -2.005) 2.041 2.774 ( 0.000 2.570 -1.964) 3.235 2.806 ( 0.000 1.258 1.182) 1.727 2.822 ( 0.000 2.085 0.276) 2.104 5.041 ( 0.000 0.980 -0.012) 0.980 5.041 ( 0.000 1.170 -0.012) 1.170 5.051 ( 0.000 0.950 0.217) 0.975 5.061 ( 0.000 0.755 -0.115) 0.764 5.098 ( 0.000 -1.052 0.158) 1.064 5.105 ( 0.000 -1.780 0.290) 1.804 5.107 ( 0.000 -1.756 0.007) 1.756 5.121 ( 0.000 -1.625 -0.565) 1.720 5.295 ( 0.000 -3.564 -0.055) 3.564 5.332 ( 0.000 -3.470 -1.177) 3.664 5.361 ( 0.000 -0.211 0.341) 0.401 5.364 ( 0.000 -1.789 0.503) 1.858 5.388 ( 0.000 0.650 0.318) 0.723 5.404 ( 0.000 0.972 0.350) 1.033 5.413 ( 0.000 -0.801 -0.363) 0.879 5.420 ( 0.000 1.106 -0.064) 1.107 5.531 ( 0.000 -1.656 0.627) 1.771 5.540 ( 0.000 -1.482 0.530) 1.574 5.545 ( 0.000 -1.427 -0.174) 1.438 5.585 ( 0.000 -1.754 -1.075) 2.057 13.755 ( 0.000 -0.255 0.084) 0.268 13.756 ( 0.000 -0.360 0.205) 0.414 13.759 ( 0.000 -0.417 0.021) 0.417 13.766 ( 0.000 -0.348 -0.085) 0.358 14.288 ( 0.000 -0.267 1.376) 1.402 14.293 ( 0.000 -0.618 1.336) 1.472 14.363 ( 0.000 0.576 -0.717) 0.920 14.412 ( 0.000 -0.475 -2.991) 3.028 14.412 ( 0.000 -0.125 0.153) 0.197 14.427 ( 0.000 1.221 -0.610) 1.365 14.489 ( 0.000 3.093 -0.005) 3.093 14.491 ( 0.000 1.255 -0.067) 1.256 14.606 ( 0.000 1.362 1.565) 2.075 14.712 ( 0.000 -1.846 -2.241) 2.903 14.975 ( 0.000 -1.876 0.529) 1.949 14.994 ( 0.000 -2.074 -0.304) 2.096 ======================= Grid point 41 (17/36) ======================= q-point: ( 0.20 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( 4.070 9.025 7.098) 12.182 0.575 ( 7.203 10.183 9.109) 15.445 0.711 ( 0.915 2.917 -2.629) 4.032 0.821 ( 2.751 4.847 0.787) 5.629 0.846 ( 5.661 10.088 -0.735) 11.591 0.877 ( 6.052 9.024 1.010) 10.912 0.947 ( 1.381 2.841 -5.065) 5.969 1.060 ( -2.920 5.710 1.787) 6.658 1.080 ( -3.298 8.118 1.137) 8.836 1.112 ( -4.160 0.441 1.814) 4.560 1.173 ( -1.176 0.904 -3.442) 3.748 1.252 ( -3.420 1.294 -2.358) 4.351 1.323 ( -0.234 -0.935 0.054) 0.965 1.354 ( 0.413 0.811 0.443) 1.012 1.389 ( 0.004 1.451 0.330) 1.488 1.413 ( -0.321 2.325 0.861) 2.500 1.435 ( -1.363 2.614 -2.751) 4.032 1.449 ( -0.284 1.056 -0.832) 1.374 1.484 ( -0.579 1.525 -0.800) 1.816 1.505 ( 1.351 -1.355 1.395) 2.368 1.551 ( 0.066 -2.179 -1.834) 2.849 1.581 ( 2.352 0.367 -6.561) 6.979 1.728 ( 0.387 0.207 1.293) 1.366 1.770 ( 3.047 -2.186 -1.109) 3.911 1.795 ( -0.778 -1.162 1.735) 2.229 1.834 ( -0.176 -0.999 2.087) 2.320 1.850 ( 0.595 1.740 0.041) 1.839 1.887 ( -0.599 3.009 -0.647) 3.135 1.969 ( 0.250 4.504 0.318) 4.522 2.021 ( -2.020 -1.959 1.479) 3.179 2.045 ( -0.636 -1.899 1.461) 2.479 2.105 ( 1.170 -3.417 1.373) 3.864 2.207 ( 1.340 0.730 2.167) 2.651 2.261 ( 2.652 -0.009 0.481) 2.695 2.263 ( 0.944 0.370 -0.078) 1.017 2.290 ( -0.628 -1.100 0.021) 1.267 2.325 ( -0.145 0.144 -0.124) 0.240 2.354 ( -2.229 1.021 -1.484) 2.865 2.456 ( 0.936 -2.023 1.039) 2.460 2.511 ( 0.029 -0.745 -0.152) 0.761 2.533 ( -1.292 2.135 1.184) 2.762 2.571 ( -0.301 1.859 0.293) 1.905 2.576 ( -1.232 0.742 0.094) 1.441 2.631 ( -3.778 1.825 0.343) 4.210 2.724 ( 1.178 4.246 1.083) 4.538 2.798 ( 1.119 1.673 -1.166) 2.326 2.801 ( 0.586 2.495 -0.651) 2.644 2.887 ( 1.901 -2.469 -3.793) 4.909 5.042 ( 0.101 1.035 0.001) 1.040 5.043 ( 0.114 1.132 -0.006) 1.137 5.053 ( 0.073 0.957 0.110) 0.966 5.059 ( -0.138 0.818 -0.112) 0.837 5.099 ( 0.089 -1.220 0.140) 1.231 5.104 ( -0.015 -1.732 0.137) 1.737 5.112 ( 0.259 -1.884 0.209) 1.913 5.122 ( 0.034 -1.687 -0.406) 1.736 5.301 ( 0.601 -3.310 0.011) 3.364 5.335 ( 0.225 -3.069 -0.997) 3.235 5.360 ( -0.102 -2.340 0.658) 2.433 5.367 ( 0.318 -0.150 0.244) 0.428 5.387 ( -0.099 0.987 0.180) 1.008 5.404 ( -0.069 0.604 -0.065) 0.611 5.408 ( -0.363 -0.259 -0.286) 0.529 5.418 ( -0.305 0.814 -0.100) 0.875 5.515 ( -1.126 -1.603 0.272) 1.978 5.524 ( -1.169 -1.417 -0.015) 1.837 5.543 ( -0.310 -1.597 0.343) 1.662 5.577 ( -0.828 -1.785 -0.937) 2.180 13.757 ( 0.154 -0.278 0.118) 0.339 13.759 ( 0.097 -0.391 0.053) 0.406 13.767 ( 0.536 -0.482 -0.046) 0.722 13.769 ( 0.304 -0.468 -0.040) 0.560 14.295 ( 1.147 -0.900 1.614) 2.175 14.328 ( 2.150 -1.066 0.269) 2.415 14.368 ( 0.440 0.149 -0.789) 0.916 14.401 ( -0.468 -0.160 0.189) 0.530 14.416 ( -0.523 0.965 -1.670) 1.998 14.420 ( -0.321 -0.834 -0.464) 1.007 14.491 ( 0.110 3.034 0.052) 3.037 14.494 ( 0.160 0.624 0.063) 0.648 14.637 ( 2.880 1.521 1.156) 3.456 14.734 ( 2.168 -1.028 -2.448) 3.428 14.904 ( -5.099 -0.191 2.226) 5.567 14.969 ( -2.862 -2.115 -1.082) 3.719 ======================= Grid point 42 (18/36) ======================= q-point: ( 0.40 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 10.183 5.109 -0.083) 11.393 0.702 ( -3.913 3.478 -2.995) 6.031 0.744 ( 9.079 8.794 5.643) 13.842 0.837 ( 0.998 1.844 -4.041) 4.552 0.872 ( -2.757 2.422 -5.648) 6.735 0.935 ( -8.090 6.702 1.681) 10.639 0.954 ( 3.049 9.928 -3.651) 11.009 1.020 ( -1.990 8.655 -0.451) 8.892 1.087 ( 6.374 6.945 2.294) 9.702 1.102 ( 2.770 -1.653 0.396) 3.250 1.150 ( -1.319 0.853 -1.723) 2.332 1.181 ( -3.548 0.814 -1.437) 3.913 1.333 ( 2.078 0.356 2.026) 2.924 1.371 ( 0.536 1.599 0.655) 1.809 1.390 ( -0.656 1.139 -0.219) 1.332 1.399 ( -1.253 1.074 -1.556) 2.269 1.408 ( 0.245 1.947 0.070) 1.963 1.432 ( -1.476 0.780 -1.118) 2.009 1.481 ( 0.754 0.698 -0.012) 1.027 1.511 ( -1.840 0.211 -0.805) 2.020 1.542 ( 2.477 -0.173 2.620) 3.609 1.628 ( -5.606 1.015 5.248) 7.746 1.706 ( 5.714 -1.172 -3.899) 7.016 1.800 ( -2.421 -1.043 -1.292) 2.935 1.822 ( 1.998 -0.088 -0.090) 2.002 1.839 ( 0.390 0.423 0.534) 0.785 1.865 ( 0.153 1.642 -1.112) 1.990 1.870 ( -0.466 2.985 -0.771) 3.118 1.962 ( 0.135 1.675 0.769) 1.848 1.982 ( -1.594 2.295 0.197) 2.801 2.060 ( 1.986 -1.605 2.656) 3.684 2.100 ( -1.536 -2.326 2.091) 3.484 2.241 ( 1.683 0.535 1.175) 2.121 2.273 ( -1.355 -0.103 0.482) 1.442 2.283 ( 1.192 0.097 -0.295) 1.232 2.301 ( -0.145 -0.479 -0.291) 0.579 2.338 ( 2.185 -0.303 1.043) 2.440 2.352 ( 1.449 -0.842 1.627) 2.336 2.451 ( -0.547 -1.525 -0.192) 1.632 2.487 ( -2.976 -1.167 0.664) 3.265 2.524 ( 0.447 0.726 0.539) 1.009 2.545 ( -1.362 0.874 0.126) 1.623 2.562 ( -0.007 0.685 -0.353) 0.770 2.577 ( -1.429 1.646 -0.862) 2.344 2.759 ( 1.820 3.474 0.873) 4.018 2.789 ( -1.019 2.950 0.599) 3.178 2.844 ( 2.351 1.156 -2.597) 3.688 2.885 ( -1.512 -0.898 -3.615) 4.020 5.044 ( 0.100 1.078 0.009) 1.082 5.045 ( 0.067 1.123 0.005) 1.125 5.054 ( 0.069 0.942 -0.003) 0.945 5.056 ( -0.152 0.879 -0.079) 0.896 5.101 ( 0.146 -1.445 0.180) 1.463 5.103 ( -0.054 -1.677 0.182) 1.688 5.117 ( 0.257 -1.898 0.108) 1.918 5.121 ( -0.156 -1.835 -0.141) 1.847 5.316 ( 0.870 -2.864 0.224) 3.001 5.332 ( -0.611 -2.556 0.090) 2.630 5.363 ( 0.461 -2.209 -0.128) 2.260 5.371 ( -0.122 -0.990 0.037) 0.998 5.387 ( 0.273 0.971 0.039) 1.009 5.397 ( -0.529 -0.438 -0.263) 0.736 5.405 ( 0.067 0.983 -0.183) 1.002 5.409 ( -0.378 0.975 -0.188) 1.062 5.499 ( -0.353 -1.623 0.012) 1.661 5.503 ( -0.732 -1.606 -0.028) 1.766 5.541 ( 0.296 -1.769 -0.182) 1.802 5.556 ( -1.072 -1.833 -0.687) 2.232 13.761 ( 0.153 -0.331 0.180) 0.406 13.762 ( 0.063 -0.376 0.155) 0.412 13.772 ( 0.131 -0.385 0.042) 0.409 13.774 ( 0.007 -0.430 -0.030) 0.431 14.328 ( 1.890 -1.166 1.018) 2.443 14.354 ( -0.039 -1.261 -0.050) 1.263 14.376 ( 0.344 -0.792 -0.073) 0.867 14.389 ( -0.912 -1.067 0.807) 1.620 14.405 ( 0.191 0.697 0.110) 0.731 14.414 ( -0.445 0.260 -1.034) 1.156 14.492 ( 0.034 2.519 0.168) 2.525 14.494 ( -0.113 1.233 0.188) 1.252 14.707 ( 3.891 1.676 0.846) 4.320 14.773 ( -0.822 2.026 -1.019) 2.413 14.831 ( 0.211 -2.286 0.453) 2.340 14.895 ( -4.126 -2.149 -1.634) 4.931 ======================= Grid point 45 (19/36) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 0.000 12.216 5.335) 13.330 0.665 ( 0.000 9.295 10.134) 13.751 0.781 ( 0.000 4.983 0.597) 5.019 0.896 ( 0.000 3.672 -2.207) 4.284 0.916 ( 0.000 3.279 -1.141) 3.472 1.008 ( 0.000 3.099 -3.754) 4.868 1.138 ( 0.000 2.595 2.737) 3.772 1.155 ( 0.000 20.769 2.496) 20.919 1.168 ( 0.000 2.293 -2.073) 3.091 1.219 ( 0.000 -2.867 -5.277) 6.006 1.268 ( 0.000 -0.743 -0.434) 0.861 1.314 ( 0.000 -2.664 -0.239) 2.675 1.342 ( 0.000 -0.682 0.757) 1.019 1.371 ( 0.000 1.820 1.718) 2.503 1.400 ( 0.000 -0.236 0.016) 0.237 1.417 ( 0.000 1.683 0.327) 1.714 1.434 ( 0.000 1.930 -0.857) 2.112 1.451 ( 0.000 0.640 0.111) 0.649 1.474 ( 0.000 -2.775 -1.529) 3.168 1.548 ( 0.000 1.999 1.684) 2.614 1.583 ( 0.000 3.888 -2.941) 4.875 1.654 ( 0.000 3.859 -6.221) 7.321 1.658 ( 0.000 -3.144 0.366) 3.165 1.681 ( 0.000 2.491 -1.146) 2.742 1.781 ( 0.000 0.189 2.817) 2.823 1.843 ( 0.000 -1.241 0.210) 1.258 1.848 ( 0.000 4.487 3.457) 5.664 1.942 ( 0.000 1.952 0.530) 2.022 2.008 ( 0.000 -1.870 0.707) 1.999 2.019 ( 0.000 -0.307 -0.382) 0.490 2.065 ( 0.000 1.344 -0.286) 1.374 2.078 ( 0.000 4.585 -0.740) 4.644 2.219 ( 0.000 0.276 0.016) 0.276 2.242 ( 0.000 1.109 1.612) 1.957 2.268 ( 0.000 0.115 0.020) 0.116 2.272 ( 0.000 -1.575 -0.955) 1.842 2.303 ( 0.000 -1.588 1.355) 2.088 2.344 ( 0.000 -3.366 3.101) 4.577 2.398 ( 0.000 -1.773 -2.925) 3.421 2.484 ( 0.000 -4.713 -3.922) 6.131 2.583 ( 0.000 0.120 0.283) 0.308 2.594 ( 0.000 0.213 -0.200) 0.292 2.616 ( 0.000 1.162 0.958) 1.506 2.642 ( 0.000 -1.588 0.523) 1.672 2.820 ( 0.000 5.585 0.505) 5.608 2.839 ( 0.000 4.166 -0.429) 4.188 2.890 ( 0.000 5.809 0.137) 5.811 2.908 ( 0.000 5.520 -0.399) 5.534 5.042 ( 0.000 -3.399 0.152) 3.403 5.044 ( 0.000 -3.455 0.057) 3.456 5.054 ( 0.000 -2.329 0.142) 2.334 5.060 ( 0.000 -1.054 -0.096) 1.059 5.070 ( 0.000 1.422 -0.122) 1.427 5.073 ( 0.000 -1.407 -0.300) 1.438 5.084 ( 0.000 0.348 0.111) 0.365 5.087 ( 0.000 0.604 -0.042) 0.606 5.227 ( 0.000 -2.583 -0.885) 2.730 5.247 ( 0.000 -3.918 -1.470) 4.184 5.314 ( 0.000 -2.517 0.828) 2.649 5.324 ( 0.000 -2.711 0.442) 2.747 5.407 ( 0.000 0.823 -0.029) 0.823 5.412 ( 0.000 0.460 -0.306) 0.552 5.432 ( 0.000 1.328 0.497) 1.418 5.440 ( 0.000 0.853 0.189) 0.874 5.502 ( 0.000 -0.961 0.632) 1.150 5.514 ( 0.000 -1.418 -0.067) 1.420 5.518 ( 0.000 -0.558 0.401) 0.688 5.551 ( 0.000 -1.402 -0.700) 1.567 13.748 ( 0.000 -0.441 0.253) 0.509 13.748 ( 0.000 -0.402 0.083) 0.410 13.750 ( 0.000 -0.366 0.054) 0.370 13.757 ( 0.000 -0.520 -0.048) 0.523 14.286 ( 0.000 0.155 0.911) 0.924 14.289 ( 0.000 0.277 1.416) 1.442 14.352 ( 0.000 -1.081 -1.647) 1.970 14.390 ( 0.000 -1.261 -2.577) 2.869 14.414 ( 0.000 -0.383 1.210) 1.269 14.421 ( 0.000 -1.520 0.907) 1.770 14.489 ( 0.000 -0.874 1.515) 1.749 14.532 ( 0.000 0.207 -0.363) 0.418 14.650 ( 0.000 2.790 0.454) 2.827 14.687 ( 0.000 0.133 -1.109) 1.117 14.960 ( 0.000 -0.969 -0.513) 1.096 14.962 ( 0.000 0.070 -0.987) 0.989 ======================= Grid point 46 (20/36) ======================= q-point: ( 0.20 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 2.245 12.609 4.124) 13.455 0.730 ( 5.290 7.194 8.560) 12.370 0.797 ( 1.595 5.334 -0.728) 5.615 0.908 ( 1.239 4.941 -1.519) 5.316 0.943 ( 1.350 2.481 -2.874) 4.030 1.009 ( -0.105 1.206 -1.825) 2.190 1.116 ( -2.613 3.200 -1.724) 4.477 1.148 ( -0.246 2.905 1.051) 3.099 1.165 ( -1.371 3.767 -1.760) 4.378 1.215 ( 0.509 8.130 -1.187) 8.232 1.258 ( -4.102 7.174 1.615) 8.420 1.299 ( 2.789 0.621 1.722) 3.336 1.329 ( -1.437 -1.597 -0.364) 2.179 1.345 ( 1.774 -3.409 -1.152) 4.012 1.401 ( -1.182 2.741 -0.851) 3.104 1.414 ( -0.796 -2.144 -1.306) 2.634 1.452 ( 0.800 2.933 0.955) 3.186 1.460 ( -0.648 -0.600 -0.471) 1.001 1.508 ( -1.232 3.140 1.415) 3.658 1.512 ( 1.799 0.889 -0.038) 2.007 1.564 ( -1.457 2.213 -1.391) 2.993 1.658 ( 1.679 5.785 -3.802) 7.123 1.704 ( 2.252 -3.844 -0.089) 4.456 1.718 ( 2.788 -1.036 -1.026) 3.146 1.803 ( 2.099 2.061 0.829) 3.057 1.845 ( -0.096 4.208 1.890) 4.614 1.866 ( 1.788 0.263 0.876) 2.008 1.940 ( -0.250 1.865 0.469) 1.939 1.995 ( -1.045 -0.558 1.103) 1.618 2.014 ( -0.037 0.035 1.066) 1.067 2.072 ( 0.193 1.850 -0.535) 1.936 2.082 ( 0.291 2.222 -0.288) 2.260 2.219 ( 0.507 0.546 1.066) 1.301 2.254 ( 0.569 -1.040 0.440) 1.265 2.257 ( -0.449 -1.043 -0.627) 1.297 2.275 ( 0.264 -0.237 0.242) 0.429 2.314 ( 1.083 -0.751 0.813) 1.548 2.333 ( -0.775 -1.937 0.211) 2.097 2.407 ( 0.319 -2.703 -1.078) 2.927 2.474 ( -0.946 -4.179 -1.616) 4.579 2.555 ( -2.071 0.508 0.721) 2.251 2.583 ( -1.367 -0.216 -0.165) 1.393 2.597 ( -1.767 0.384 0.450) 1.863 2.624 ( -1.687 -1.522 -0.796) 2.407 2.833 ( 1.259 5.956 0.507) 6.109 2.862 ( 1.848 4.319 -0.696) 4.749 2.891 ( -0.007 5.714 0.238) 5.719 2.914 ( 0.475 4.532 -0.610) 4.597 5.044 ( 0.177 -3.452 0.114) 3.458 5.045 ( 0.096 -3.469 0.054) 3.471 5.052 ( -0.178 -2.500 0.098) 2.508 5.058 ( -0.195 -2.042 -0.163) 2.058 5.071 ( 0.102 1.151 -0.110) 1.161 5.073 ( 0.075 0.037 -0.133) 0.158 5.085 ( 0.071 0.474 0.016) 0.480 5.088 ( 0.033 0.395 0.009) 0.396 5.235 ( 0.734 -2.642 -0.587) 2.804 5.256 ( 0.844 -3.856 -1.296) 4.155 5.305 ( -0.819 -2.562 0.870) 2.826 5.322 ( -0.361 -3.089 0.239) 3.119 5.408 ( 0.207 0.899 -0.089) 0.927 5.416 ( 0.289 0.660 -0.403) 0.825 5.430 ( -0.196 1.368 0.311) 1.416 5.438 ( -0.171 0.941 0.167) 0.970 5.489 ( -1.006 -0.879 0.382) 1.389 5.500 ( -1.157 -0.831 -0.087) 1.428 5.514 ( -0.461 -1.085 0.519) 1.288 5.542 ( -0.908 -1.475 -0.556) 1.819 13.750 ( 0.125 -0.406 0.111) 0.440 13.751 ( 0.142 -0.416 0.067) 0.444 13.756 ( 0.527 -0.536 0.138) 0.765 13.759 ( 0.151 -0.562 0.020) 0.582 14.282 ( 0.535 -0.285 1.621) 1.731 14.318 ( 1.419 -0.212 0.594) 1.553 14.352 ( 0.073 -1.042 -1.314) 1.679 14.390 ( -0.975 -1.674 -0.092) 1.940 14.399 ( -0.424 -0.771 0.224) 0.908 14.423 ( 0.177 -0.112 -0.705) 0.735 14.495 ( 0.549 -0.737 1.395) 1.671 14.532 ( -0.062 0.210 -0.372) 0.431 14.677 ( 2.576 2.397 0.523) 3.557 14.717 ( 2.766 0.156 -1.108) 2.983 14.913 ( -3.781 0.664 -0.143) 3.841 14.938 ( -2.664 -0.498 -1.124) 2.934 ======================= Grid point 47 (21/36) ======================= q-point: ( 0.40 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 6.572 9.836 0.917) 11.865 0.812 ( -2.175 6.638 -0.957) 7.050 0.852 ( 6.170 4.086 5.004) 8.933 0.914 ( -1.240 4.166 -2.907) 5.229 0.937 ( 0.654 4.204 -1.674) 4.572 1.010 ( -3.071 -0.302 0.526) 3.130 1.065 ( -1.871 3.764 -1.337) 4.411 1.085 ( -1.401 2.462 -1.036) 3.016 1.202 ( 2.236 4.824 -0.612) 5.352 1.209 ( 1.348 3.353 -0.380) 3.634 1.217 ( -0.886 3.655 0.720) 3.829 1.285 ( -3.356 1.216 -1.723) 3.964 1.366 ( 1.177 -0.952 0.739) 1.685 1.380 ( 1.906 0.683 -2.347) 3.099 1.392 ( 0.853 0.463 0.218) 0.995 1.402 ( -0.730 0.306 -1.106) 1.360 1.419 ( -2.138 0.936 -0.811) 2.471 1.436 ( -1.607 3.226 1.022) 3.747 1.500 ( 1.387 1.430 -0.811) 2.152 1.523 ( -1.095 2.060 -1.934) 3.031 1.599 ( 4.474 4.652 4.154) 7.675 1.684 ( -2.111 2.653 1.201) 3.597 1.723 ( 2.046 3.142 -1.067) 3.899 1.760 ( 0.024 -1.605 -1.763) 2.384 1.834 ( 0.674 1.252 2.087) 2.526 1.846 ( 0.505 1.781 0.369) 1.888 1.905 ( 1.667 1.926 -0.146) 2.551 1.929 ( -0.867 2.536 -0.078) 2.682 1.993 ( 1.195 0.788 1.405) 2.005 2.015 ( -0.336 0.590 1.186) 1.366 2.070 ( -0.184 1.511 -0.154) 1.529 2.076 ( -0.722 0.302 0.423) 0.890 2.238 ( 1.122 -0.519 0.722) 1.431 2.253 ( -0.178 -1.322 0.505) 1.427 2.273 ( 1.029 -1.479 -0.482) 1.865 2.279 ( 0.053 -0.938 -0.305) 0.988 2.326 ( 0.610 -0.816 0.025) 1.019 2.337 ( 0.362 -0.739 1.255) 1.501 2.406 ( 0.378 -2.826 -1.061) 3.042 2.442 ( -2.402 -3.494 -0.439) 4.263 2.528 ( -0.290 0.009 0.628) 0.692 2.546 ( -1.861 -0.366 0.369) 1.932 2.568 ( -0.341 -0.344 -0.620) 0.787 2.586 ( -1.800 -0.772 -1.238) 2.317 2.860 ( 1.323 5.880 0.560) 6.053 2.881 ( -0.651 5.625 0.297) 5.670 2.901 ( 1.418 4.250 -0.860) 4.562 2.918 ( -0.234 3.958 -0.928) 4.072 5.046 ( 0.085 -3.315 0.131) 3.319 5.048 ( -0.137 -2.951 0.081) 2.955 5.049 ( 0.247 -3.394 -0.106) 3.404 5.054 ( -0.222 -2.987 -0.209) 3.002 5.073 ( 0.142 1.104 -0.020) 1.113 5.075 ( 0.033 0.898 -0.028) 0.899 5.086 ( 0.045 0.589 0.018) 0.591 5.087 ( -0.092 0.445 -0.010) 0.454 5.255 ( 1.211 -2.633 -0.002) 2.898 5.274 ( 0.204 -2.891 -0.437) 2.931 5.288 ( -0.135 -3.551 0.244) 3.562 5.307 ( -1.080 -3.631 -0.179) 3.793 5.415 ( 0.418 1.128 -0.134) 1.211 5.422 ( 0.079 1.362 -0.102) 1.368 5.425 ( -0.021 0.889 -0.264) 0.928 5.433 ( -0.408 1.166 -0.141) 1.243 5.474 ( -0.281 -0.749 0.278) 0.847 5.479 ( -0.747 -0.633 0.155) 0.991 5.507 ( 0.058 -1.448 0.219) 1.466 5.520 ( -1.087 -1.564 -0.256) 1.922 13.753 ( 0.131 -0.395 0.182) 0.454 13.753 ( 0.081 -0.371 0.181) 0.420 13.761 ( 0.121 -0.600 0.040) 0.614 13.763 ( 0.087 -0.609 0.032) 0.615 14.305 ( 1.618 -0.886 1.338) 2.279 14.331 ( -0.284 -1.017 0.579) 1.204 14.349 ( -0.246 -1.502 0.138) 1.528 14.361 ( -1.321 -1.610 1.277) 2.443 14.407 ( 1.061 0.053 -0.632) 1.236 14.424 ( -0.361 0.584 -1.576) 1.719 14.510 ( 0.943 -0.372 0.561) 1.158 14.526 ( -0.542 0.086 -0.188) 0.580 14.744 ( 3.891 1.790 0.462) 4.308 14.786 ( 3.855 -0.024 -1.227) 4.046 14.828 ( -4.302 1.696 0.302) 4.634 14.868 ( -4.053 -0.066 -1.267) 4.247 ======================= Grid point 50 (22/36) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 0.000 8.620 2.042) 8.859 0.834 ( 0.000 6.725 4.240) 7.950 0.883 ( 0.000 3.921 1.471) 4.188 0.937 ( 0.000 -1.814 0.837) 1.998 0.990 ( 0.000 5.082 -1.835) 5.403 1.053 ( 0.000 0.238 -1.127) 1.152 1.130 ( 0.000 -1.122 -2.399) 2.649 1.182 ( 0.000 -2.718 0.654) 2.796 1.217 ( 0.000 0.698 -0.166) 0.717 1.225 ( 0.000 -4.254 -4.325) 6.067 1.246 ( 0.000 -0.548 -1.060) 1.193 1.246 ( 0.000 1.274 0.271) 1.303 1.378 ( 0.000 -3.108 0.909) 3.238 1.393 ( 0.000 0.563 -0.016) 0.563 1.397 ( 0.000 -2.780 0.181) 2.786 1.413 ( 0.000 0.155 -0.559) 0.580 1.433 ( 0.000 -0.687 0.998) 1.212 1.455 ( 0.000 -1.270 1.698) 2.121 1.523 ( 0.000 0.395 0.122) 0.414 1.559 ( 0.000 -2.539 -3.059) 3.975 1.600 ( 0.000 13.270 2.204) 13.451 1.659 ( 0.000 3.072 4.191) 5.196 1.687 ( 0.000 0.051 0.797) 0.799 1.794 ( 0.000 -3.950 1.319) 4.164 1.844 ( 0.000 3.659 -0.461) 3.688 1.872 ( 0.000 4.740 -4.762) 6.719 1.954 ( 0.000 4.368 0.013) 4.368 1.973 ( 0.000 1.903 -1.622) 2.501 2.009 ( 0.000 4.093 -0.030) 4.093 2.016 ( 0.000 0.725 -0.622) 0.955 2.065 ( 0.000 -2.298 1.174) 2.581 2.119 ( 0.000 -1.238 -0.501) 1.336 2.202 ( 0.000 -0.832 0.411) 0.928 2.240 ( 0.000 -2.441 -0.819) 2.575 2.258 ( 0.000 0.400 0.864) 0.952 2.261 ( 0.000 -0.213 0.459) 0.506 2.302 ( 0.000 -0.168 0.825) 0.842 2.312 ( 0.000 1.552 -0.134) 1.558 2.336 ( 0.000 -5.781 -1.933) 6.095 2.362 ( 0.000 -3.057 -1.854) 3.575 2.594 ( 0.000 0.696 0.233) 0.734 2.599 ( 0.000 0.262 0.132) 0.293 2.616 ( 0.000 -0.493 0.648) 0.814 2.620 ( 0.000 -0.805 0.749) 1.099 2.915 ( 0.000 2.919 0.267) 2.931 2.917 ( 0.000 2.610 0.161) 2.614 2.991 ( 0.000 3.291 0.019) 3.291 2.998 ( 0.000 2.601 -0.242) 2.613 4.976 ( 0.000 -2.204 0.239) 2.217 4.977 ( 0.000 -2.312 0.180) 2.319 4.996 ( 0.000 -2.354 -0.463) 2.400 4.996 ( 0.000 -2.275 -0.384) 2.307 5.087 ( 0.000 0.645 0.028) 0.646 5.091 ( 0.000 0.330 -0.035) 0.331 5.094 ( 0.000 0.574 -0.155) 0.595 5.098 ( 0.000 0.250 -0.223) 0.335 5.197 ( 0.000 -0.585 -0.837) 1.021 5.200 ( 0.000 -0.937 -0.936) 1.325 5.279 ( 0.000 -0.824 0.693) 1.077 5.282 ( 0.000 -1.139 0.574) 1.276 5.416 ( 0.000 0.112 -0.401) 0.417 5.416 ( 0.000 0.031 -0.461) 0.463 5.451 ( 0.000 0.533 0.613) 0.812 5.453 ( 0.000 0.353 0.495) 0.609 5.491 ( 0.000 -0.185 0.176) 0.255 5.494 ( 0.000 -0.548 0.029) 0.549 5.518 ( 0.000 0.437 0.315) 0.538 5.530 ( 0.000 -0.746 -0.093) 0.752 13.741 ( 0.000 -0.173 0.142) 0.224 13.742 ( 0.000 -0.227 0.092) 0.245 13.745 ( 0.000 -0.086 0.082) 0.119 13.748 ( 0.000 -0.324 0.018) 0.324 14.296 ( 0.000 0.714 0.357) 0.798 14.302 ( 0.000 0.548 0.968) 1.113 14.336 ( 0.000 -0.154 -1.381) 1.389 14.358 ( 0.000 -1.856 -1.283) 2.256 14.394 ( 0.000 -0.768 1.465) 1.654 14.396 ( 0.000 -0.932 1.384) 1.669 14.480 ( 0.000 0.363 0.270) 0.452 14.505 ( 0.000 -1.900 -0.645) 2.006 14.699 ( 0.000 1.618 0.285) 1.643 14.706 ( 0.000 0.819 -0.054) 0.820 14.956 ( 0.000 0.360 -0.611) 0.710 14.963 ( 0.000 -0.134 -0.967) 0.976 ======================= Grid point 51 (23/36) ======================= q-point: ( 0.20 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 1.369 8.420 1.929) 8.746 0.871 ( 2.928 5.774 3.703) 7.459 0.895 ( 1.252 3.402 0.783) 3.709 0.957 ( 1.294 -1.019 -0.482) 1.716 0.999 ( 0.790 3.152 -0.216) 3.257 1.039 ( -0.941 1.049 -0.145) 1.417 1.131 ( -0.803 -1.782 0.733) 2.087 1.177 ( -0.493 -1.629 -1.410) 2.210 1.187 ( 0.063 0.302 -1.887) 1.912 1.226 ( -0.381 1.813 0.472) 1.911 1.249 ( 0.964 -2.325 -2.542) 3.577 1.290 ( 0.815 -2.594 -1.977) 3.362 1.326 ( -2.022 2.917 -0.096) 3.550 1.358 ( -1.720 -0.594 -1.634) 2.445 1.394 ( -2.941 -0.191 2.012) 3.569 1.424 ( -0.157 -3.632 1.728) 4.025 1.453 ( 0.582 -0.132 0.714) 0.931 1.477 ( 3.257 -1.024 -0.369) 3.434 1.542 ( 0.854 0.015 -0.762) 1.145 1.556 ( 0.422 -1.803 -3.323) 3.804 1.639 ( 3.080 8.831 1.037) 9.410 1.664 ( 1.660 2.658 1.620) 3.528 1.701 ( 1.424 2.502 1.458) 3.227 1.827 ( 2.365 -2.290 0.922) 3.418 1.857 ( -0.867 5.419 -2.553) 6.053 1.864 ( 1.655 1.120 0.537) 2.069 1.950 ( -0.632 4.359 -0.205) 4.409 1.967 ( -0.310 1.019 -0.583) 1.214 2.004 ( -0.092 2.538 0.604) 2.610 2.027 ( 0.449 1.460 0.597) 1.640 2.062 ( -0.159 -1.913 0.320) 1.946 2.109 ( -1.051 -1.943 -0.678) 2.310 2.206 ( 0.493 -0.749 0.431) 0.995 2.231 ( -0.246 -1.932 -0.697) 2.069 2.251 ( -0.498 0.780 1.030) 1.385 2.264 ( -0.027 -0.716 0.448) 0.845 2.306 ( 0.730 -0.001 -0.098) 0.736 2.322 ( 0.822 1.243 -0.413) 1.546 2.346 ( 0.407 -3.770 -1.315) 4.014 2.369 ( 0.474 -3.575 -1.336) 3.846 2.569 ( -2.139 0.860 0.520) 2.363 2.582 ( -1.659 0.103 0.145) 1.669 2.589 ( -2.273 -0.599 0.404) 2.385 2.599 ( -1.711 -1.024 0.164) 2.001 2.932 ( 1.429 3.117 0.247) 3.438 2.939 ( 1.734 2.362 -0.025) 2.930 2.990 ( -0.151 3.229 0.063) 3.233 2.998 ( -0.083 2.517 -0.217) 2.527 4.976 ( 0.072 -2.227 0.189) 2.236 4.978 ( 0.104 -2.335 0.128) 2.341 4.991 ( -0.368 -2.241 -0.310) 2.292 4.993 ( -0.284 -2.385 -0.358) 2.429 5.090 ( 0.248 0.688 -0.000) 0.731 5.093 ( 0.181 0.494 -0.134) 0.542 5.097 ( 0.179 0.448 -0.053) 0.485 5.099 ( 0.071 0.299 -0.140) 0.338 5.203 ( 0.618 -0.620 -0.697) 1.119 5.207 ( 0.720 -1.077 -0.830) 1.538 5.271 ( -0.819 -0.735 0.619) 1.263 5.276 ( -0.692 -1.276 0.436) 1.515 5.419 ( 0.339 0.205 -0.487) 0.628 5.421 ( 0.393 -0.018 -0.529) 0.659 5.450 ( -0.135 0.562 0.477) 0.750 5.453 ( -0.015 0.363 0.509) 0.626 5.480 ( -0.892 -0.017 0.146) 0.904 5.486 ( -0.714 -0.570 -0.060) 0.915 5.507 ( -0.970 0.347 0.459) 1.128 5.520 ( -1.012 -0.797 -0.005) 1.288 13.743 ( 0.178 -0.165 0.067) 0.252 13.744 ( 0.226 -0.214 0.041) 0.314 13.748 ( 0.249 -0.197 0.171) 0.361 13.749 ( 0.130 -0.309 0.082) 0.345 14.287 ( -0.056 0.769 1.180) 1.410 14.307 ( 0.003 -1.007 0.653) 1.201 14.342 ( 0.099 0.199 -0.941) 0.967 14.357 ( -0.744 -1.311 -0.220) 1.524 14.392 ( 0.633 0.392 0.949) 1.206 14.412 ( 1.577 -1.064 -0.146) 1.908 14.480 ( -0.074 0.042 0.282) 0.295 14.504 ( -0.144 -1.999 -0.718) 2.129 14.722 ( 2.259 1.692 0.274) 2.835 14.733 ( 2.540 0.596 -0.177) 2.615 14.927 ( -2.746 0.763 -0.444) 2.885 14.937 ( -2.469 -0.141 -0.867) 2.620 ======================= Grid point 52 (24/36) ======================= q-point: ( 0.40 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 3.032 6.313 0.552) 7.025 0.920 ( 0.533 2.770 -0.543) 2.872 0.935 ( 2.312 2.779 1.456) 3.897 0.964 ( -0.668 -0.215 -1.049) 1.262 1.000 ( 0.525 4.085 2.102) 4.624 1.036 ( -1.001 4.513 2.787) 5.397 1.122 ( 1.471 -3.617 2.099) 4.433 1.166 ( -1.459 -1.513 0.637) 2.196 1.191 ( 0.308 3.237 -2.339) 4.005 1.210 ( -1.616 1.704 -0.777) 2.473 1.259 ( 0.689 0.666 -1.415) 1.709 1.292 ( -2.023 2.999 0.121) 3.620 1.309 ( 1.876 -5.116 -2.559) 6.020 1.334 ( -0.370 -2.127 -1.525) 2.643 1.349 ( -0.648 -1.919 -1.814) 2.719 1.392 ( -3.071 -3.747 -1.446) 5.056 1.478 ( 2.217 3.515 0.541) 4.191 1.513 ( -0.056 1.634 -1.141) 1.994 1.539 ( 0.090 0.852 0.139) 0.868 1.558 ( -1.279 -0.626 -0.730) 1.600 1.711 ( 3.908 2.343 -0.092) 4.558 1.736 ( 4.232 2.754 -0.324) 5.060 1.746 ( 2.028 3.908 0.051) 4.404 1.813 ( -2.751 2.215 -2.431) 4.288 1.867 ( 1.259 2.444 2.078) 3.446 1.912 ( -1.742 2.849 1.976) 3.880 1.919 ( 1.645 -0.431 0.546) 1.786 1.957 ( -1.120 -0.264 0.367) 1.208 2.017 ( 1.208 2.233 1.201) 2.809 2.030 ( -0.041 1.193 1.444) 1.873 2.061 ( 0.214 -1.209 -0.166) 1.239 2.080 ( -1.598 -1.977 -0.561) 2.603 2.223 ( 1.162 -0.354 0.466) 1.301 2.240 ( 0.802 -1.568 0.237) 1.777 2.242 ( -0.382 0.167 0.871) 0.966 2.258 ( -0.621 -1.191 0.675) 1.503 2.322 ( 0.635 0.695 -0.441) 1.040 2.331 ( -0.149 0.546 -0.505) 0.759 2.354 ( 0.702 -2.041 -1.282) 2.510 2.369 ( -0.559 -2.957 -0.917) 3.146 2.534 ( -0.789 0.616 0.437) 1.092 2.545 ( -1.608 0.261 0.178) 1.639 2.552 ( -0.892 -0.896 -0.164) 1.275 2.563 ( -1.622 -1.227 -0.386) 2.070 2.961 ( 1.331 3.319 0.205) 3.581 2.972 ( 1.289 2.316 -0.256) 2.663 2.983 ( -0.566 3.096 0.184) 3.153 2.992 ( -0.531 2.217 -0.231) 2.292 4.979 ( 0.176 -2.237 0.064) 2.245 4.981 ( 0.220 -2.402 -0.019) 2.412 4.984 ( -0.332 -2.222 -0.107) 2.249 4.987 ( -0.328 -2.431 -0.202) 2.462 5.095 ( 0.210 0.730 -0.037) 0.761 5.096 ( 0.073 0.696 -0.104) 0.708 5.099 ( 0.078 0.348 -0.053) 0.361 5.100 ( -0.006 0.370 -0.077) 0.378 5.222 ( 1.224 -0.661 -0.261) 1.416 5.228 ( 1.312 -1.296 -0.463) 1.901 5.249 ( -1.322 -0.696 0.284) 1.521 5.255 ( -1.316 -1.392 0.049) 1.916 5.429 ( 0.666 0.332 -0.494) 0.893 5.432 ( 0.721 0.048 -0.537) 0.901 5.443 ( -0.651 0.582 -0.062) 0.875 5.448 ( -0.688 0.164 -0.159) 0.725 5.469 ( 0.160 0.267 0.526) 0.611 5.476 ( -0.121 -0.048 0.200) 0.239 5.487 ( -0.731 -0.305 0.611) 1.000 5.496 ( -1.165 -0.843 0.215) 1.453 13.747 ( 0.174 -0.095 0.111) 0.227 13.748 ( 0.128 -0.119 0.114) 0.209 13.751 ( 0.073 -0.346 0.087) 0.365 13.752 ( 0.052 -0.371 0.099) 0.387 14.298 ( 1.077 0.205 1.270) 1.678 14.312 ( 0.481 -0.986 0.964) 1.461 14.326 ( -1.293 -0.507 0.502) 1.477 14.332 ( -1.290 -1.039 0.899) 1.885 14.423 ( 1.846 1.575 -0.589) 2.497 14.442 ( 0.598 1.016 -1.470) 1.885 14.478 ( 0.299 -1.913 0.024) 1.936 14.495 ( -0.847 -2.372 -0.832) 2.652 14.782 ( 3.538 1.738 0.169) 3.945 14.797 ( 3.600 0.344 -0.432) 3.642 14.859 ( -3.763 1.269 -0.028) 3.972 14.873 ( -3.664 -0.059 -0.607) 3.715 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 0.000 0.000 -11.567) 11.567 0.480 ( 0.000 0.000 11.567) 11.567 0.557 ( 0.000 0.000 -11.367) 11.367 0.557 ( 0.000 0.000 11.367) 11.367 0.847 ( 0.000 0.000 -3.001) 3.001 0.847 ( 0.000 0.000 3.001) 3.001 0.964 ( 0.000 0.000 -20.506) 20.506 0.964 ( 0.000 0.000 20.506) 20.506 1.017 ( 0.000 0.000 -0.773) 0.773 1.017 ( 0.000 0.000 0.773) 0.773 1.218 ( 0.000 0.000 -0.826) 0.826 1.218 ( 0.000 0.000 0.826) 0.826 1.331 ( 0.000 0.000 -0.915) 0.915 1.331 ( 0.000 0.000 0.915) 0.915 1.355 ( 0.000 0.000 -0.528) 0.528 1.355 ( 0.000 0.000 0.528) 0.528 1.382 ( 0.000 0.000 -0.671) 0.671 1.382 ( 0.000 0.000 0.671) 0.671 1.509 ( 0.000 0.000 -2.449) 2.449 1.509 ( 0.000 0.000 2.449) 2.449 1.576 ( 0.000 0.000 -1.303) 1.303 1.576 ( 0.000 0.000 1.303) 1.303 1.725 ( 0.000 0.000 -2.125) 2.125 1.725 ( 0.000 0.000 2.125) 2.125 1.791 ( 0.000 0.000 -0.657) 0.657 1.791 ( 0.000 0.000 0.657) 0.657 1.855 ( 0.000 0.000 -0.549) 0.549 1.855 ( 0.000 0.000 0.549) 0.549 2.007 ( 0.000 0.000 -4.442) 4.442 2.007 ( 0.000 0.000 4.442) 4.442 2.185 ( 0.000 0.000 -0.143) 0.143 2.185 ( 0.000 0.000 0.143) 0.143 2.225 ( 0.000 0.000 -2.000) 2.000 2.225 ( 0.000 0.000 2.000) 2.000 2.267 ( 0.000 0.000 -2.830) 2.830 2.267 ( 0.000 0.000 2.830) 2.830 2.298 ( 0.000 0.000 -0.455) 0.455 2.298 ( 0.000 0.000 0.455) 0.455 2.497 ( 0.000 0.000 -0.386) 0.386 2.497 ( 0.000 0.000 0.386) 0.386 2.565 ( 0.000 0.000 -0.698) 0.698 2.565 ( 0.000 0.000 0.698) 0.698 2.629 ( 0.000 0.000 -6.932) 6.932 2.629 ( 0.000 0.000 6.932) 6.932 2.695 ( 0.000 0.000 -1.768) 1.768 2.695 ( 0.000 0.000 1.768) 1.768 2.814 ( 0.000 0.000 -0.315) 0.315 2.814 ( 0.000 0.000 0.315) 0.315 5.030 ( 0.000 0.000 -0.053) 0.053 5.030 ( 0.000 0.000 0.053) 0.053 5.045 ( 0.000 0.000 -0.291) 0.291 5.045 ( 0.000 0.000 0.291) 0.291 5.115 ( 0.000 0.000 -0.526) 0.526 5.115 ( 0.000 0.000 0.526) 0.526 5.130 ( 0.000 0.000 -0.351) 0.351 5.130 ( 0.000 0.000 0.351) 0.351 5.356 ( 0.000 0.000 -0.881) 0.881 5.356 ( 0.000 0.000 0.881) 0.881 5.360 ( 0.000 0.000 -0.478) 0.478 5.360 ( 0.000 0.000 0.478) 0.478 5.397 ( 0.000 0.000 -0.388) 0.388 5.397 ( 0.000 0.000 0.388) 0.388 5.414 ( 0.000 0.000 -0.916) 0.916 5.414 ( 0.000 0.000 0.916) 0.916 5.556 ( 0.000 0.000 -0.326) 0.326 5.556 ( 0.000 0.000 0.326) 0.326 5.581 ( 0.000 0.000 -1.251) 1.251 5.581 ( 0.000 0.000 1.251) 1.251 13.760 ( 0.000 0.000 -0.084) 0.084 13.760 ( 0.000 0.000 0.084) 0.084 13.766 ( 0.000 0.000 -0.195) 0.195 13.766 ( 0.000 0.000 0.195) 0.195 14.318 ( 0.000 0.000 -0.290) 0.290 14.318 ( 0.000 0.000 0.290) 0.290 14.354 ( 0.000 0.000 -0.556) 0.556 14.354 ( 0.000 0.000 0.556) 0.556 14.417 ( 0.000 0.000 -0.659) 0.659 14.417 ( 0.000 0.000 0.659) 0.659 14.441 ( 0.000 0.000 -0.244) 0.244 14.441 ( 0.000 0.000 0.244) 0.244 14.669 ( 0.000 0.000 -3.713) 3.713 14.669 ( 0.000 0.000 3.713) 3.713 15.018 ( 0.000 0.000 -0.119) 0.119 15.018 ( 0.000 0.000 0.119) 0.119 ======================= Grid point 72 (26/36) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( -0.492 0.000 -11.710) 11.720 0.530 ( -0.492 0.000 11.710) 11.720 0.544 ( 5.899 0.000 -9.355) 11.060 0.544 ( 5.899 0.000 9.355) 11.060 0.843 ( -0.994 0.000 -3.848) 3.974 0.843 ( -0.994 0.000 3.848) 3.974 0.971 ( -4.468 0.000 -0.119) 4.470 0.971 ( -4.468 0.000 0.119) 4.470 1.048 ( 6.093 0.000 -13.252) 14.586 1.048 ( 6.093 0.000 13.252) 14.586 1.178 ( -2.631 0.000 -2.080) 3.354 1.178 ( -2.631 0.000 2.080) 3.354 1.338 ( 0.655 0.000 -0.824) 1.052 1.338 ( 0.655 0.000 0.824) 1.052 1.369 ( 1.192 0.000 -2.523) 2.791 1.369 ( 1.192 0.000 2.523) 2.791 1.383 ( -0.027 0.000 -0.544) 0.545 1.383 ( -0.027 0.000 0.544) 0.545 1.484 ( -0.964 0.000 -3.105) 3.251 1.484 ( -0.964 0.000 3.105) 3.251 1.564 ( -0.359 0.000 -1.709) 1.747 1.564 ( -0.359 0.000 1.709) 1.747 1.780 ( 2.885 0.000 -2.021) 3.523 1.780 ( 2.885 0.000 2.021) 3.523 1.792 ( 0.064 0.000 -0.634) 0.637 1.792 ( 0.064 0.000 0.634) 0.637 1.848 ( -0.597 0.000 -0.569) 0.824 1.848 ( -0.597 0.000 0.569) 0.824 2.004 ( -1.180 0.000 -4.697) 4.843 2.004 ( -1.180 0.000 4.697) 4.843 2.151 ( -1.475 0.000 -2.937) 3.287 2.151 ( -1.475 0.000 2.937) 3.287 2.235 ( 0.911 0.000 -1.920) 2.125 2.235 ( 0.911 0.000 1.920) 2.125 2.293 ( -0.528 0.000 -0.583) 0.786 2.293 ( -0.528 0.000 0.583) 0.786 2.301 ( 2.904 0.000 -1.155) 3.125 2.301 ( 2.904 0.000 1.155) 3.125 2.504 ( 0.656 0.000 -0.631) 0.910 2.504 ( 0.656 0.000 0.631) 0.910 2.562 ( -0.372 0.000 -0.441) 0.577 2.562 ( -0.372 0.000 0.441) 0.577 2.587 ( -3.437 0.000 -4.227) 5.448 2.587 ( -3.437 0.000 4.227) 5.448 2.724 ( 2.054 0.000 -3.176) 3.783 2.724 ( 2.054 0.000 3.176) 3.783 2.816 ( -0.119 0.000 -3.792) 3.794 2.816 ( -0.119 0.000 3.792) 3.794 5.031 ( 0.111 0.000 -0.047) 0.120 5.031 ( 0.111 0.000 0.047) 0.120 5.045 ( -0.042 0.000 -0.236) 0.240 5.045 ( -0.042 0.000 0.236) 0.240 5.117 ( 0.175 0.000 -0.400) 0.437 5.117 ( 0.175 0.000 0.400) 0.437 5.134 ( 0.257 0.000 -0.189) 0.319 5.134 ( 0.257 0.000 0.189) 0.319 5.355 ( -0.002 0.000 -0.986) 0.986 5.355 ( -0.002 0.000 0.986) 0.986 5.361 ( 0.065 0.000 -0.410) 0.415 5.361 ( 0.065 0.000 0.410) 0.415 5.396 ( -0.132 0.000 -0.337) 0.362 5.396 ( -0.132 0.000 0.337) 0.362 5.411 ( -0.260 0.000 -1.039) 1.071 5.411 ( -0.260 0.000 1.039) 1.071 5.538 ( -1.210 0.000 -0.223) 1.231 5.538 ( -1.210 0.000 0.223) 1.231 5.577 ( -0.570 0.000 -0.964) 1.120 5.577 ( -0.570 0.000 0.964) 1.120 13.763 ( 0.208 0.000 -0.126) 0.243 13.763 ( 0.208 0.000 0.126) 0.243 13.772 ( 0.393 0.000 -0.082) 0.401 13.772 ( 0.393 0.000 0.082) 0.401 14.335 ( 1.371 0.000 -1.195) 1.819 14.335 ( 1.371 0.000 1.195) 1.819 14.361 ( 0.699 0.000 -0.531) 0.878 14.361 ( 0.699 0.000 0.531) 0.878 14.433 ( -0.791 0.000 -0.285) 0.841 14.433 ( -0.791 0.000 0.285) 0.841 14.443 ( 2.008 0.000 -1.557) 2.541 14.443 ( 2.008 0.000 1.557) 2.541 14.681 ( 1.297 0.000 -3.451) 3.686 14.681 ( 1.297 0.000 3.451) 3.686 14.969 ( -4.208 0.000 -1.762) 4.562 14.969 ( -4.208 0.000 1.762) 4.562 ======================= Grid point 74 (27/36) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 3.327 0.000 -5.975) 6.839 0.571 ( 3.327 0.000 5.975) 6.839 0.687 ( 7.720 0.000 -5.374) 9.406 0.687 ( 7.720 0.000 5.374) 9.406 0.795 ( -3.158 0.000 -2.519) 4.040 0.795 ( -3.158 0.000 2.519) 4.040 0.852 ( -6.960 0.000 -2.187) 7.295 0.852 ( -6.960 0.000 2.187) 7.295 1.122 ( 1.139 0.000 -1.884) 2.201 1.122 ( 1.139 0.000 1.884) 2.201 1.159 ( 0.415 0.000 -1.960) 2.003 1.159 ( 0.415 0.000 1.960) 2.003 1.352 ( 0.575 0.000 -0.364) 0.680 1.352 ( 0.575 0.000 0.364) 0.680 1.380 ( -0.236 0.000 -0.214) 0.319 1.380 ( -0.236 0.000 0.214) 0.319 1.398 ( 1.257 0.000 -2.575) 2.865 1.398 ( 1.257 0.000 2.575) 2.865 1.477 ( -0.383 0.000 -1.570) 1.617 1.477 ( -0.383 0.000 1.570) 1.617 1.610 ( 5.793 0.000 -4.305) 7.218 1.610 ( 5.793 0.000 4.305) 7.218 1.753 ( -5.883 0.000 -5.737) 8.217 1.753 ( -5.883 0.000 5.737) 8.217 1.793 ( 0.059 0.000 -0.330) 0.335 1.793 ( 0.059 0.000 0.330) 0.335 1.837 ( -0.373 0.000 -0.316) 0.489 1.837 ( -0.373 0.000 0.316) 0.489 1.982 ( -0.030 0.000 -0.767) 0.767 1.982 ( -0.030 0.000 0.767) 0.767 2.147 ( 0.325 0.000 -2.053) 2.078 2.147 ( 0.325 0.000 2.053) 2.078 2.257 ( 1.151 0.000 -1.567) 1.944 2.257 ( 1.151 0.000 1.567) 1.944 2.278 ( -0.931 0.000 -1.007) 1.372 2.278 ( -0.931 0.000 1.007) 1.372 2.380 ( 4.862 0.000 -1.206) 5.009 2.380 ( 4.862 0.000 1.206) 5.009 2.499 ( -5.086 0.000 -1.840) 5.408 2.499 ( -5.086 0.000 1.840) 5.408 2.518 ( 0.616 0.000 -0.526) 0.810 2.518 ( 0.616 0.000 0.526) 0.810 2.552 ( -0.442 0.000 -0.161) 0.470 2.552 ( -0.442 0.000 0.161) 0.470 2.766 ( 2.045 0.000 -3.064) 3.684 2.766 ( 2.045 0.000 3.064) 3.684 2.801 ( -1.351 0.000 -3.812) 4.045 2.801 ( -1.351 0.000 3.812) 4.045 5.033 ( 0.084 0.000 -0.024) 0.088 5.033 ( 0.084 0.000 0.024) 0.088 5.044 ( -0.042 0.000 -0.094) 0.103 5.044 ( -0.042 0.000 0.094) 0.103 5.121 ( 0.155 0.000 -0.177) 0.235 5.121 ( 0.155 0.000 0.177) 0.235 5.137 ( 0.070 0.000 -0.076) 0.104 5.137 ( 0.070 0.000 0.076) 0.104 5.357 ( 0.149 0.000 -0.522) 0.542 5.357 ( 0.149 0.000 0.522) 0.542 5.362 ( 0.047 0.000 -0.176) 0.182 5.362 ( 0.047 0.000 0.176) 0.182 5.393 ( -0.089 0.000 -0.147) 0.172 5.393 ( -0.089 0.000 0.147) 0.172 5.405 ( -0.270 0.000 -0.585) 0.644 5.405 ( -0.270 0.000 0.585) 0.644 5.521 ( -0.415 0.000 -0.196) 0.459 5.521 ( -0.415 0.000 0.196) 0.459 5.563 ( -0.533 0.000 -0.470) 0.711 5.563 ( -0.533 0.000 0.470) 0.711 13.767 ( 0.152 0.000 -0.058) 0.163 13.767 ( 0.152 0.000 0.058) 0.163 13.777 ( 0.084 0.000 -0.057) 0.102 13.777 ( 0.084 0.000 0.057) 0.102 14.359 ( 0.791 0.000 -0.807) 1.130 14.359 ( 0.791 0.000 0.807) 1.130 14.379 ( 0.945 0.000 -0.391) 1.022 14.379 ( 0.945 0.000 0.391) 1.022 14.413 ( -1.001 0.000 -0.300) 1.045 14.413 ( -1.001 0.000 0.300) 1.045 14.471 ( 0.579 0.000 -0.874) 1.048 14.471 ( 0.579 0.000 0.874) 1.048 14.720 ( 2.021 0.000 -2.022) 2.859 14.720 ( 2.021 0.000 2.022) 2.859 14.886 ( -3.153 0.000 -1.841) 3.651 14.886 ( -3.153 0.000 1.841) 3.651 ======================= Grid point 80 (28/36) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 0.000 4.262 -9.734) 10.626 0.597 ( 0.000 4.262 9.734) 10.626 0.686 ( 0.000 13.927 -7.887) 16.005 0.686 ( 0.000 13.927 7.887) 16.005 0.848 ( 0.000 0.677 -3.111) 3.184 0.848 ( 0.000 0.677 3.111) 3.184 1.002 ( 0.000 5.832 -15.353) 16.423 1.002 ( 0.000 5.832 15.353) 16.423 1.139 ( 0.000 9.717 -0.054) 9.717 1.139 ( 0.000 9.717 0.054) 9.717 1.180 ( 0.000 -2.148 -2.592) 3.366 1.180 ( 0.000 -2.148 2.592) 3.366 1.331 ( 0.000 -0.808 -0.607) 1.011 1.331 ( 0.000 -0.808 0.607) 1.011 1.407 ( 0.000 4.594 -0.361) 4.609 1.407 ( 0.000 4.594 0.361) 4.609 1.437 ( 0.000 2.986 -1.201) 3.218 1.437 ( 0.000 2.986 1.201) 3.218 1.502 ( 0.000 -3.344 -0.126) 3.347 1.502 ( 0.000 -3.344 0.126) 3.347 1.524 ( 0.000 -0.270 -4.346) 4.355 1.524 ( 0.000 -0.270 4.346) 4.355 1.687 ( 0.000 -2.285 -1.012) 2.499 1.687 ( 0.000 -2.285 1.012) 2.499 1.852 ( 0.000 0.707 -0.359) 0.793 1.852 ( 0.000 0.707 0.359) 0.793 1.879 ( 0.000 3.239 -1.395) 3.527 1.879 ( 0.000 3.239 1.395) 3.527 1.987 ( 0.000 0.119 -3.270) 3.272 1.987 ( 0.000 0.119 3.270) 3.272 2.099 ( 0.000 -5.126 -1.891) 5.463 2.099 ( 0.000 -5.126 1.891) 5.463 2.247 ( 0.000 1.309 -1.086) 1.700 2.247 ( 0.000 1.309 1.086) 1.700 2.259 ( 0.000 -0.659 -2.699) 2.778 2.259 ( 0.000 -0.659 2.699) 2.778 2.341 ( 0.000 1.562 -1.734) 2.334 2.341 ( 0.000 1.562 1.734) 2.334 2.484 ( 0.000 -2.367 -1.798) 2.972 2.484 ( 0.000 -2.367 1.798) 2.972 2.576 ( 0.000 1.514 -0.396) 1.565 2.576 ( 0.000 1.514 0.396) 1.565 2.627 ( 0.000 0.243 -4.469) 4.475 2.627 ( 0.000 0.243 4.469) 4.475 2.736 ( 0.000 3.650 -1.463) 3.932 2.736 ( 0.000 3.650 1.463) 3.932 2.821 ( 0.000 1.485 -0.305) 1.516 2.821 ( 0.000 1.485 0.305) 1.516 5.041 ( 0.000 1.047 -0.004) 1.047 5.041 ( 0.000 1.047 0.004) 1.047 5.057 ( 0.000 0.903 -0.268) 0.942 5.057 ( 0.000 0.903 0.268) 0.942 5.104 ( 0.000 -1.148 -0.361) 1.204 5.104 ( 0.000 -1.148 0.361) 1.204 5.111 ( 0.000 -1.892 -0.382) 1.930 5.111 ( 0.000 -1.892 0.382) 1.930 5.307 ( 0.000 -4.089 -1.137) 4.244 5.307 ( 0.000 -4.089 1.137) 4.244 5.366 ( 0.000 -0.481 -0.193) 0.518 5.366 ( 0.000 -0.481 0.193) 0.518 5.401 ( 0.000 -0.560 -0.703) 0.899 5.401 ( 0.000 -0.560 0.703) 0.899 5.414 ( 0.000 1.290 -0.464) 1.371 5.414 ( 0.000 1.290 0.464) 1.371 5.540 ( 0.000 -1.357 -0.334) 1.397 5.540 ( 0.000 -1.357 0.334) 1.397 5.560 ( 0.000 -1.697 -1.306) 2.141 5.560 ( 0.000 -1.697 1.306) 2.141 13.757 ( 0.000 -0.272 -0.066) 0.280 13.757 ( 0.000 -0.272 0.066) 0.280 13.762 ( 0.000 -0.366 -0.260) 0.449 13.762 ( 0.000 -0.366 0.260) 0.449 14.314 ( 0.000 -0.286 -0.385) 0.479 14.314 ( 0.000 -0.286 0.385) 0.479 14.359 ( 0.000 -0.627 -1.419) 1.551 14.359 ( 0.000 -0.627 1.419) 1.551 14.418 ( 0.000 1.236 -0.379) 1.292 14.418 ( 0.000 1.236 0.379) 1.292 14.490 ( 0.000 3.031 -0.037) 3.031 14.490 ( 0.000 3.031 0.037) 3.031 14.656 ( 0.000 -0.860 -3.040) 3.159 14.656 ( 0.000 -0.860 3.040) 3.159 14.986 ( 0.000 -2.428 -0.515) 2.482 14.986 ( 0.000 -2.428 0.515) 2.482 ======================= Grid point 82 (29/36) ======================= q-point: ( 0.20 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( -0.290 5.184 -10.304) 11.539 0.576 ( -0.290 5.184 10.304) 11.539 0.731 ( 4.132 12.813 -6.564) 14.977 0.731 ( 4.132 12.813 6.564) 14.977 0.846 ( -0.686 1.221 -3.884) 4.129 0.846 ( -0.686 1.221 3.884) 4.129 1.061 ( 2.988 3.896 -7.222) 8.733 1.061 ( 2.988 3.896 7.222) 8.733 1.095 ( -2.947 7.431 -2.416) 8.351 1.095 ( -2.947 7.431 2.416) 8.351 1.160 ( -1.549 0.599 -3.663) 4.022 1.160 ( -1.549 0.599 3.663) 4.022 1.341 ( 1.339 -0.291 -1.515) 2.043 1.341 ( 1.339 -0.291 1.515) 2.043 1.395 ( -0.997 2.381 -0.673) 2.667 1.395 ( -0.997 2.381 0.673) 2.667 1.430 ( -0.597 2.310 -0.875) 2.541 1.430 ( -0.597 2.310 0.875) 2.541 1.492 ( -0.473 0.089 -2.504) 2.550 1.492 ( -0.473 0.089 2.504) 2.550 1.527 ( 1.540 -0.869 -0.579) 1.861 1.527 ( 1.540 -0.869 0.579) 1.861 1.750 ( 4.037 -1.437 -1.129) 4.431 1.750 ( 4.037 -1.437 1.129) 4.431 1.845 ( -1.291 -0.896 -1.030) 1.879 1.845 ( -1.291 -0.896 1.030) 1.879 1.863 ( -0.766 3.958 -1.463) 4.289 1.863 ( -0.766 3.958 1.463) 4.289 1.997 ( -0.211 0.573 -2.379) 2.456 1.997 ( -0.211 0.573 2.379) 2.456 2.088 ( -0.098 -3.818 -2.330) 4.474 2.088 ( -0.098 -3.818 2.330) 4.474 2.249 ( 0.625 0.705 -1.467) 1.744 2.249 ( 0.625 0.705 1.467) 1.744 2.281 ( 1.502 -0.946 -0.874) 1.979 2.281 ( 1.502 -0.946 0.874) 1.979 2.325 ( -0.603 0.873 -0.742) 1.295 2.325 ( -0.603 0.873 0.742) 1.295 2.496 ( 0.662 -1.692 -1.465) 2.334 2.496 ( 0.662 -1.692 1.465) 2.334 2.570 ( -0.546 0.929 -0.747) 1.311 2.570 ( -0.546 0.929 0.747) 1.311 2.595 ( -3.111 0.525 -3.309) 4.572 2.595 ( -3.111 0.525 3.309) 4.572 2.753 ( 1.669 3.233 -2.003) 4.154 2.753 ( 1.669 3.233 2.003) 4.154 2.825 ( 0.113 1.629 -2.244) 2.775 2.825 ( 0.113 1.629 2.244) 2.775 5.042 ( 0.115 1.051 -0.021) 1.057 5.042 ( 0.115 1.051 0.021) 1.057 5.056 ( -0.068 0.909 -0.196) 0.932 5.056 ( -0.068 0.909 0.196) 0.932 5.103 ( -0.006 -1.468 -0.211) 1.483 5.103 ( -0.006 -1.468 0.211) 1.483 5.116 ( 0.284 -1.763 -0.218) 1.799 5.116 ( 0.284 -1.763 0.218) 1.799 5.313 ( 0.564 -3.646 -1.074) 3.843 5.313 ( 0.564 -3.646 1.074) 3.843 5.369 ( 0.148 -0.858 -0.131) 0.881 5.369 ( 0.148 -0.858 0.131) 0.881 5.395 ( -0.423 -0.143 -0.617) 0.761 5.395 ( -0.423 -0.143 0.617) 0.761 5.411 ( -0.263 1.074 -0.431) 1.187 5.411 ( -0.263 1.074 0.431) 1.187 5.521 ( -1.349 -1.377 -0.251) 1.944 5.521 ( -1.349 -1.377 0.251) 1.944 5.556 ( -0.520 -1.656 -0.946) 1.977 5.556 ( -0.520 -1.656 0.946) 1.977 13.759 ( 0.181 -0.313 -0.079) 0.371 13.759 ( 0.181 -0.313 0.079) 0.371 13.768 ( 0.395 -0.385 -0.089) 0.558 13.768 ( 0.395 -0.385 0.089) 0.558 14.327 ( 1.079 -0.544 -1.105) 1.637 14.327 ( 1.079 -0.544 1.105) 1.637 14.370 ( 0.898 -0.491 -1.578) 1.881 14.370 ( 0.898 -0.491 1.578) 1.881 14.414 ( -0.378 0.348 -0.466) 0.693 14.414 ( -0.378 0.348 0.466) 0.693 14.493 ( 0.231 2.614 -0.113) 2.627 14.493 ( 0.231 2.614 0.113) 2.627 14.679 ( 2.250 0.021 -2.806) 3.597 14.679 ( 2.250 0.021 2.806) 3.597 14.942 ( -3.919 -2.018 -1.614) 4.695 14.942 ( -3.919 -2.018 1.614) 4.695 ======================= Grid point 84 (30/36) ======================= q-point: ( 0.40 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 3.582 5.185 -6.169) 8.819 0.618 ( 3.582 5.185 6.169) 8.819 0.775 ( -2.535 3.514 -1.426) 4.562 0.775 ( -2.535 3.514 1.426) 4.562 0.863 ( 5.412 9.400 -5.071) 11.973 0.863 ( 5.412 9.400 5.071) 11.973 0.988 ( -6.102 8.942 -2.564) 11.126 0.988 ( -6.102 8.942 2.564) 11.126 1.111 ( 1.158 0.696 -0.625) 1.488 1.111 ( 1.158 0.696 0.625) 1.488 1.147 ( -0.336 0.661 -1.635) 1.795 1.147 ( -0.336 0.661 1.635) 1.795 1.369 ( 0.450 0.485 -0.731) 0.986 1.369 ( 0.450 0.485 0.731) 0.986 1.386 ( 0.442 0.519 -0.698) 0.975 1.386 ( 0.442 0.519 0.698) 0.975 1.421 ( -0.136 1.525 -0.321) 1.565 1.421 ( -0.136 1.525 0.321) 1.565 1.485 ( -0.279 0.238 -1.208) 1.263 1.485 ( -0.279 0.238 1.208) 1.263 1.604 ( 5.880 0.711 -3.664) 6.965 1.604 ( 5.880 0.711 3.664) 6.965 1.744 ( -5.028 -0.122 -4.022) 6.439 1.744 ( -5.028 -0.122 4.022) 6.439 1.837 ( 0.823 2.178 -1.138) 2.592 1.837 ( 0.823 2.178 1.138) 2.592 1.858 ( -0.028 1.810 -0.623) 1.915 1.858 ( -0.028 1.810 0.623) 1.915 1.978 ( -0.590 0.708 -0.629) 1.116 1.978 ( -0.590 0.708 0.629) 1.116 2.102 ( 0.654 -2.748 -1.404) 3.154 2.102 ( 0.654 -2.748 1.404) 3.154 2.264 ( 0.465 -0.085 -0.992) 1.099 2.264 ( 0.465 -0.085 0.992) 1.099 2.293 ( 0.068 0.471 -0.772) 0.907 2.293 ( 0.068 0.471 0.772) 0.907 2.362 ( 3.816 -1.445 -0.998) 4.200 2.362 ( 3.816 -1.445 0.998) 4.200 2.476 ( -3.674 -2.119 -1.909) 4.651 2.476 ( -3.674 -2.119 1.909) 4.651 2.541 ( -0.586 1.281 -1.077) 1.773 2.541 ( -0.586 1.281 1.077) 1.773 2.557 ( -0.737 0.290 -0.502) 0.938 2.557 ( -0.737 0.290 0.502) 0.938 2.790 ( 1.789 2.785 -2.309) 4.036 2.790 ( 1.789 2.785 2.309) 4.036 2.818 ( -0.889 2.191 -2.544) 3.473 2.818 ( -0.889 2.191 2.544) 3.473 5.045 ( 0.089 1.055 -0.015) 1.059 5.045 ( 0.089 1.055 0.015) 1.059 5.054 ( -0.055 0.909 -0.066) 0.913 5.054 ( -0.055 0.909 0.066) 0.913 5.104 ( 0.071 -1.675 -0.085) 1.679 5.104 ( 0.071 -1.675 0.085) 1.679 5.119 ( 0.078 -1.811 -0.092) 1.815 5.119 ( 0.078 -1.811 0.092) 1.815 5.326 ( 0.569 -2.838 -0.625) 2.961 5.326 ( 0.569 -2.838 0.625) 2.961 5.367 ( -0.302 -1.998 -0.401) 2.060 5.367 ( -0.302 -1.998 0.401) 2.060 5.391 ( 0.017 0.729 -0.304) 0.790 5.391 ( 0.017 0.729 0.304) 0.790 5.405 ( -0.270 0.894 -0.185) 0.952 5.405 ( -0.270 0.894 0.185) 0.952 5.501 ( -0.535 -1.486 -0.161) 1.588 5.501 ( -0.535 -1.486 0.161) 1.588 5.544 ( -0.505 -1.614 -0.436) 1.746 5.544 ( -0.505 -1.614 0.436) 1.746 13.763 ( 0.149 -0.329 -0.034) 0.363 13.763 ( 0.149 -0.329 0.034) 0.363 13.773 ( 0.093 -0.386 -0.044) 0.400 13.773 ( 0.093 -0.386 0.044) 0.400 14.348 ( 0.840 -0.779 -0.841) 1.421 14.348 ( 0.840 -0.779 0.841) 1.421 14.382 ( 0.146 -0.519 -0.977) 1.116 14.382 ( 0.146 -0.519 0.977) 1.116 14.407 ( -0.133 -0.224 -0.353) 0.439 14.407 ( -0.133 -0.224 0.353) 0.439 14.495 ( -0.002 2.028 -0.083) 2.030 14.495 ( -0.002 2.028 0.083) 2.030 14.738 ( 3.050 1.463 -2.047) 3.954 14.738 ( 3.050 1.463 2.047) 3.954 14.857 ( -3.782 -2.173 -1.927) 4.769 14.857 ( -3.782 -2.173 1.927) 4.769 ======================= Grid point 90 (31/36) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.000 7.939 -5.930) 9.910 0.725 ( 0.000 7.939 5.930) 9.910 0.873 ( 0.000 2.303 -6.884) 7.259 0.873 ( 0.000 2.303 6.884) 7.259 0.890 ( 0.000 7.020 -4.145) 8.152 0.890 ( 0.000 7.020 4.145) 8.152 1.148 ( 0.000 -0.829 -0.831) 1.173 1.148 ( 0.000 -0.829 0.831) 1.173 1.183 ( 0.000 5.796 -0.883) 5.863 1.183 ( 0.000 5.796 0.883) 5.863 1.304 ( 0.000 -0.046 -2.042) 2.042 1.304 ( 0.000 -0.046 2.042) 2.042 1.352 ( 0.000 7.747 -2.914) 8.277 1.352 ( 0.000 7.747 2.914) 8.277 1.398 ( 0.000 -1.467 -0.929) 1.737 1.398 ( 0.000 -1.467 0.929) 1.737 1.437 ( 0.000 -1.121 -1.294) 1.712 1.437 ( 0.000 -1.121 1.294) 1.712 1.514 ( 0.000 3.520 -4.879) 6.016 1.514 ( 0.000 3.520 4.879) 6.016 1.573 ( 0.000 1.943 -1.024) 2.196 1.573 ( 0.000 1.943 1.024) 2.196 1.669 ( 0.000 1.165 -0.557) 1.291 1.669 ( 0.000 1.165 0.557) 1.291 1.827 ( 0.000 -1.127 -1.600) 1.957 1.827 ( 0.000 -1.127 1.600) 1.957 1.916 ( 0.000 1.751 -2.969) 3.447 1.916 ( 0.000 1.751 2.969) 3.447 2.013 ( 0.000 -1.714 -0.304) 1.741 2.013 ( 0.000 -1.714 0.304) 1.741 2.067 ( 0.000 3.652 -0.220) 3.659 2.067 ( 0.000 3.652 0.220) 3.659 2.243 ( 0.000 -0.798 -1.767) 1.939 2.243 ( 0.000 -0.798 1.767) 1.939 2.266 ( 0.000 0.407 -0.508) 0.651 2.266 ( 0.000 0.407 0.508) 0.651 2.338 ( 0.000 -1.266 -2.478) 2.783 2.338 ( 0.000 -1.266 2.478) 2.783 2.410 ( 0.000 -4.870 -3.500) 5.997 2.410 ( 0.000 -4.870 3.500) 5.997 2.589 ( 0.000 0.305 -0.300) 0.428 2.589 ( 0.000 0.305 0.300) 0.428 2.637 ( 0.000 -0.066 -0.943) 0.945 2.637 ( 0.000 -0.066 0.943) 0.945 2.829 ( 0.000 5.303 -0.483) 5.325 2.829 ( 0.000 5.303 0.483) 5.325 2.898 ( 0.000 5.503 -0.545) 5.530 2.898 ( 0.000 5.503 0.545) 5.530 5.044 ( 0.000 -3.123 -0.080) 3.124 5.044 ( 0.000 -3.123 0.080) 3.124 5.058 ( 0.000 -2.930 -0.194) 2.937 5.058 ( 0.000 -2.930 0.194) 2.937 5.069 ( 0.000 0.799 -0.056) 0.801 5.069 ( 0.000 0.799 0.056) 0.801 5.086 ( 0.000 0.441 -0.101) 0.453 5.086 ( 0.000 0.441 0.101) 0.453 5.224 ( 0.000 -3.261 -0.614) 3.318 5.224 ( 0.000 -3.261 0.614) 3.318 5.326 ( 0.000 -2.579 -0.251) 2.591 5.326 ( 0.000 -2.579 0.251) 2.591 5.408 ( 0.000 0.512 -0.133) 0.529 5.408 ( 0.000 0.512 0.133) 0.529 5.439 ( 0.000 1.205 -0.253) 1.231 5.439 ( 0.000 1.205 0.253) 1.231 5.511 ( 0.000 -1.297 -0.267) 1.324 5.511 ( 0.000 -1.297 0.267) 1.324 5.533 ( 0.000 -0.771 -1.012) 1.272 5.533 ( 0.000 -0.771 1.012) 1.272 13.750 ( 0.000 -0.419 -0.027) 0.420 13.750 ( 0.000 -0.419 0.027) 0.420 13.754 ( 0.000 -0.427 -0.248) 0.494 13.754 ( 0.000 -0.427 0.248) 0.494 14.310 ( 0.000 -0.096 -0.886) 0.891 14.310 ( 0.000 -0.096 0.886) 0.891 14.340 ( 0.000 -0.874 -1.823) 2.022 14.340 ( 0.000 -0.874 1.823) 2.022 14.430 ( 0.000 -0.453 -0.246) 0.515 14.430 ( 0.000 -0.453 0.246) 0.515 14.517 ( 0.000 -0.745 -1.173) 1.390 14.517 ( 0.000 -0.745 1.173) 1.390 14.664 ( 0.000 1.904 -0.996) 2.149 14.664 ( 0.000 1.904 0.996) 2.149 14.952 ( 0.000 -0.709 -0.073) 0.712 14.952 ( 0.000 -0.709 0.073) 0.712 ======================= Grid point 92 (32/36) ======================= q-point: ( 0.20 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 0.575 8.768 -6.192) 10.749 0.724 ( 0.575 8.768 6.192) 10.749 0.886 ( 0.818 2.732 -2.648) 3.892 0.886 ( 0.818 2.732 2.648) 3.892 0.923 ( 2.759 6.619 -5.462) 9.014 0.923 ( 2.759 6.619 5.462) 9.014 1.110 ( -2.872 -0.679 -1.538) 3.328 1.110 ( -2.872 -0.679 1.538) 3.328 1.185 ( 0.063 5.276 -1.516) 5.490 1.185 ( 0.063 5.276 1.516) 5.490 1.305 ( -2.836 1.931 -1.969) 3.956 1.305 ( -2.836 1.931 1.969) 3.956 1.341 ( 1.734 1.095 -2.018) 2.877 1.341 ( 1.734 1.095 2.018) 2.877 1.380 ( -0.003 0.541 -1.797) 1.877 1.380 ( -0.003 0.541 1.797) 1.877 1.464 ( 0.512 2.339 -1.091) 2.632 1.464 ( 0.512 2.339 1.091) 2.632 1.503 ( -1.808 2.374 -0.880) 3.111 1.503 ( -1.808 2.374 0.880) 3.111 1.588 ( 2.860 4.348 -2.539) 5.791 1.588 ( 2.860 4.348 2.539) 5.791 1.706 ( 2.653 -3.328 -0.605) 4.299 1.706 ( 2.653 -3.328 0.605) 4.299 1.834 ( 0.768 1.487 -1.587) 2.306 1.834 ( 0.768 1.487 1.587) 2.306 1.920 ( 0.207 2.182 -2.625) 3.420 1.920 ( 0.207 2.182 2.625) 3.420 2.014 ( 0.031 -0.582 -0.777) 0.971 2.014 ( 0.031 -0.582 0.777) 0.971 2.072 ( 0.368 2.415 -0.476) 2.489 2.072 ( 0.368 2.415 0.476) 2.489 2.244 ( 0.383 -1.190 -0.971) 1.583 2.244 ( 0.383 -1.190 0.971) 1.583 2.269 ( -0.139 -0.112 -0.850) 0.868 2.269 ( -0.139 -0.112 0.850) 0.868 2.321 ( -0.315 -0.929 -0.685) 1.196 2.321 ( -0.315 -0.929 0.685) 1.196 2.430 ( 0.766 -4.643 -2.526) 5.341 2.430 ( 0.766 -4.643 2.526) 5.341 2.572 ( -1.561 0.017 -0.854) 1.780 2.572 ( -1.561 0.017 0.854) 1.780 2.608 ( -2.432 0.041 -0.715) 2.535 2.608 ( -2.432 0.041 0.715) 2.535 2.846 ( 1.492 5.368 -0.821) 5.632 2.846 ( 1.492 5.368 0.821) 5.632 2.900 ( 0.147 5.317 -0.665) 5.360 2.900 ( 0.147 5.317 0.665) 5.360 5.045 ( 0.105 -3.196 -0.055) 3.198 5.045 ( 0.105 -3.196 0.055) 3.198 5.055 ( -0.240 -2.924 -0.184) 2.940 5.055 ( -0.240 -2.924 0.184) 2.940 5.070 ( 0.158 0.900 -0.098) 0.919 5.070 ( 0.158 0.900 0.098) 0.919 5.087 ( 0.050 0.367 -0.122) 0.390 5.087 ( 0.050 0.367 0.122) 0.390 5.235 ( 1.040 -3.273 -0.639) 3.493 5.235 ( 1.040 -3.273 0.639) 3.493 5.319 ( -0.701 -2.811 -0.487) 2.937 5.319 ( -0.701 -2.811 0.487) 2.937 5.409 ( 0.184 0.626 -0.207) 0.685 5.409 ( 0.184 0.626 0.207) 0.685 5.437 ( -0.298 1.297 -0.286) 1.361 5.437 ( -0.298 1.297 0.286) 1.361 5.496 ( -1.149 -0.972 -0.317) 1.538 5.496 ( -1.149 -0.972 0.317) 1.538 5.527 ( -0.608 -1.006 -0.797) 1.420 5.527 ( -0.608 -1.006 0.797) 1.420 13.752 ( 0.164 -0.421 -0.021) 0.453 13.752 ( 0.164 -0.421 0.021) 0.453 13.758 ( 0.324 -0.503 -0.078) 0.603 13.758 ( 0.324 -0.503 0.078) 0.603 14.317 ( 0.706 -0.358 -1.596) 1.782 14.317 ( 0.706 -0.358 1.596) 1.782 14.350 ( 0.805 -0.985 -2.065) 2.425 14.350 ( 0.805 -0.985 2.065) 2.425 14.418 ( -0.960 -0.374 -0.646) 1.216 14.418 ( -0.960 -0.374 0.646) 1.216 14.518 ( 0.112 -0.549 -0.976) 1.125 14.518 ( 0.112 -0.549 0.976) 1.125 14.693 ( 2.686 1.604 -1.079) 3.310 14.693 ( 2.686 1.604 1.079) 3.310 14.918 ( -3.141 -0.160 -0.732) 3.229 14.918 ( -3.141 -0.160 0.732) 3.229 ======================= Grid point 94 (33/36) ======================= q-point: ( 0.40 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 3.068 8.457 -4.247) 9.949 0.765 ( 3.068 8.457 4.247) 9.949 0.870 ( -2.458 5.669 -1.100) 6.276 0.870 ( -2.458 5.669 1.100) 6.276 0.988 ( 3.567 3.595 -4.505) 6.778 0.988 ( 3.567 3.595 4.505) 6.778 1.057 ( -2.677 0.512 -1.542) 3.132 1.057 ( -2.677 0.512 1.542) 3.132 1.196 ( 1.560 5.070 -0.285) 5.312 1.196 ( 1.560 5.070 0.285) 5.312 1.248 ( -2.857 4.127 -2.052) 5.422 1.248 ( -2.857 4.127 2.052) 5.422 1.361 ( 0.440 -2.382 -0.745) 2.535 1.361 ( 0.440 -2.382 0.745) 2.535 1.382 ( -0.345 -0.563 -0.920) 1.132 1.382 ( -0.345 -0.563 0.920) 1.132 1.464 ( 0.172 2.612 -2.876) 3.889 1.464 ( 0.172 2.612 2.876) 3.889 1.477 ( -0.833 1.883 -2.444) 3.196 1.477 ( -0.833 1.883 2.444) 3.196 1.661 ( 3.712 4.252 -2.066) 6.011 1.661 ( 3.712 4.252 2.066) 6.011 1.735 ( -0.463 -1.480 -0.917) 1.802 1.735 ( -0.463 -1.480 0.917) 1.802 1.860 ( 1.505 2.166 -0.525) 2.689 1.860 ( 1.505 2.166 0.525) 2.689 1.916 ( -0.526 2.848 -1.256) 3.157 1.916 ( -0.526 2.848 1.256) 3.157 2.013 ( -0.032 1.777 -0.770) 1.937 2.013 ( -0.032 1.777 0.770) 1.937 2.074 ( -0.175 -0.205 -0.443) 0.519 2.074 ( -0.175 -0.205 0.443) 0.519 2.255 ( -0.019 -0.589 -0.810) 1.001 2.255 ( -0.019 -0.589 0.810) 1.001 2.271 ( 1.037 -1.850 -0.465) 2.171 2.271 ( 1.037 -1.850 0.465) 2.171 2.341 ( 1.814 -0.819 -1.135) 2.291 2.341 ( 1.814 -0.819 1.135) 2.291 2.414 ( -2.269 -3.848 -1.936) 4.869 2.414 ( -2.269 -3.848 1.936) 4.869 2.545 ( -0.516 -0.305 -0.965) 1.136 2.545 ( -0.516 -0.305 0.965) 1.136 2.564 ( -1.653 -0.102 -0.801) 1.840 2.564 ( -1.653 -0.102 0.801) 1.840 2.876 ( 1.230 5.203 -0.913) 5.424 2.876 ( 1.230 5.203 0.913) 5.424 2.899 ( -0.353 5.236 -0.831) 5.314 2.899 ( -0.353 5.236 0.831) 5.314 5.048 ( 0.106 -3.209 -0.041) 3.211 5.048 ( 0.106 -3.209 0.041) 3.211 5.050 ( -0.157 -3.098 -0.127) 3.105 5.050 ( -0.157 -3.098 0.127) 3.105 5.074 ( 0.128 1.006 -0.042) 1.015 5.074 ( 0.128 1.006 0.042) 1.015 5.087 ( -0.035 0.358 -0.055) 0.364 5.087 ( -0.035 0.358 0.055) 0.364 5.261 ( 1.406 -3.020 -0.602) 3.385 5.261 ( 1.406 -3.020 0.602) 3.385 5.299 ( -1.233 -3.376 -0.589) 3.642 5.299 ( -1.233 -3.376 0.589) 3.642 5.416 ( 0.478 0.859 -0.246) 1.013 5.416 ( 0.478 0.859 0.246) 1.013 5.427 ( -0.596 1.240 -0.313) 1.411 5.427 ( -0.596 1.240 0.313) 1.411 5.479 ( -0.392 -0.549 -0.180) 0.698 5.479 ( -0.392 -0.549 0.180) 0.698 5.513 ( -0.574 -1.237 -0.369) 1.413 5.513 ( -0.574 -1.237 0.369) 1.413 13.755 ( 0.171 -0.394 -0.035) 0.431 13.755 ( 0.171 -0.394 0.035) 0.431 13.762 ( 0.067 -0.585 -0.046) 0.591 13.762 ( 0.067 -0.585 0.046) 0.591 14.333 ( 0.687 -0.717 -1.154) 1.522 14.333 ( 0.687 -0.717 1.154) 1.522 14.359 ( -0.023 -1.384 -1.385) 1.958 14.359 ( -0.023 -1.384 1.385) 1.958 14.405 ( -0.215 0.086 -0.558) 0.604 14.405 ( -0.215 0.086 0.558) 0.604 14.520 ( 0.040 -0.468 -0.420) 0.630 14.520 ( 0.040 -0.468 0.420) 0.630 14.760 ( 3.766 0.988 -1.168) 4.065 14.760 ( 3.766 0.988 1.168) 4.065 14.842 ( -4.089 0.887 -1.122) 4.332 14.842 ( -4.089 0.887 1.122) 4.332 ======================= Grid point 100 (34/36) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( 0.000 5.645 -2.274) 6.086 0.875 ( 0.000 5.645 2.274) 6.086 0.915 ( 0.000 1.347 -3.052) 3.336 0.915 ( 0.000 1.347 3.052) 3.336 1.018 ( 0.000 5.570 -4.384) 7.089 1.018 ( 0.000 5.570 4.384) 7.089 1.114 ( 0.000 -3.088 -4.235) 5.241 1.114 ( 0.000 -3.088 4.235) 5.241 1.204 ( 0.000 -4.712 -0.811) 4.781 1.204 ( 0.000 -4.712 0.811) 4.781 1.250 ( 0.000 3.306 -0.510) 3.345 1.250 ( 0.000 3.306 0.510) 3.345 1.393 ( 0.000 -1.415 -0.511) 1.504 1.393 ( 0.000 -1.415 0.511) 1.504 1.398 ( 0.000 -1.492 -0.512) 1.578 1.398 ( 0.000 -1.492 0.512) 1.578 1.467 ( 0.000 0.995 -1.251) 1.599 1.467 ( 0.000 0.995 1.251) 1.599 1.522 ( 0.000 -3.405 -0.267) 3.415 1.522 ( 0.000 -3.405 0.267) 3.415 1.663 ( 0.000 7.171 -3.058) 7.796 1.663 ( 0.000 7.171 3.058) 7.796 1.755 ( 0.000 5.394 -5.374) 7.614 1.755 ( 0.000 5.394 5.374) 7.614 1.830 ( 0.000 -0.053 -0.965) 0.966 1.830 ( 0.000 -0.053 0.965) 0.966 1.953 ( 0.000 0.785 -0.207) 0.812 1.953 ( 0.000 0.785 0.207) 0.812 2.009 ( 0.000 2.884 -0.133) 2.887 2.009 ( 0.000 2.884 0.133) 2.887 2.096 ( 0.000 -2.466 -1.779) 3.040 2.096 ( 0.000 -2.466 1.779) 3.040 2.218 ( 0.000 -1.831 -1.016) 2.094 2.218 ( 0.000 -1.831 1.016) 2.094 2.265 ( 0.000 -0.327 -0.082) 0.337 2.265 ( 0.000 -0.327 0.082) 0.337 2.309 ( 0.000 -0.705 -0.770) 1.044 2.309 ( 0.000 -0.705 0.770) 1.044 2.331 ( 0.000 -1.930 -1.184) 2.264 2.331 ( 0.000 -1.930 1.184) 2.264 2.599 ( 0.000 0.539 -0.202) 0.575 2.599 ( 0.000 0.539 0.202) 0.575 2.626 ( 0.000 -0.669 -0.176) 0.692 2.626 ( 0.000 -0.669 0.176) 0.692 2.919 ( 0.000 2.813 -0.050) 2.814 2.919 ( 0.000 2.813 0.050) 2.814 2.993 ( 0.000 2.960 -0.211) 2.967 2.993 ( 0.000 2.960 0.211) 2.967 4.980 ( 0.000 -2.200 -0.023) 2.200 4.980 ( 0.000 -2.200 0.023) 2.200 4.989 ( 0.000 -2.454 -0.040) 2.454 4.989 ( 0.000 -2.454 0.040) 2.454 5.088 ( 0.000 0.665 -0.160) 0.684 5.088 ( 0.000 0.665 0.160) 0.684 5.094 ( 0.000 0.150 -0.152) 0.214 5.094 ( 0.000 0.150 0.152) 0.214 5.189 ( 0.000 -0.595 -0.064) 0.598 5.189 ( 0.000 -0.595 0.064) 0.598 5.288 ( 0.000 -0.996 -0.087) 0.999 5.288 ( 0.000 -0.996 0.087) 0.999 5.411 ( 0.000 -0.026 -0.006) 0.027 5.411 ( 0.000 -0.026 0.006) 0.027 5.458 ( 0.000 0.531 -0.038) 0.532 5.458 ( 0.000 0.531 0.038) 0.532 5.494 ( 0.000 -0.405 -0.060) 0.410 5.494 ( 0.000 -0.405 0.060) 0.410 5.526 ( 0.000 -0.102 -0.366) 0.380 5.526 ( 0.000 -0.102 0.366) 0.380 13.743 ( 0.000 -0.219 -0.006) 0.219 13.743 ( 0.000 -0.219 0.006) 0.219 13.747 ( 0.000 -0.195 -0.079) 0.210 13.747 ( 0.000 -0.195 0.079) 0.210 14.311 ( 0.000 0.123 -1.038) 1.046 14.311 ( 0.000 0.123 1.038) 1.046 14.328 ( 0.000 -0.268 -1.534) 1.558 14.328 ( 0.000 -0.268 1.534) 1.558 14.412 ( 0.000 -0.801 -0.050) 0.802 14.412 ( 0.000 -0.801 0.050) 0.802 14.490 ( 0.000 -1.112 -0.755) 1.344 14.490 ( 0.000 -1.112 0.755) 1.344 14.704 ( 0.000 1.335 -0.184) 1.347 14.704 ( 0.000 1.335 0.184) 1.347 14.950 ( 0.000 0.139 -0.152) 0.206 14.950 ( 0.000 0.139 0.152) 0.206 ======================= Grid point 102 (35/36) ======================= q-point: ( 0.20 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 0.644 5.588 -2.283) 6.071 0.881 ( 0.644 5.588 2.283) 6.071 0.929 ( 1.089 1.004 -1.821) 2.347 0.929 ( 1.089 1.004 1.821) 2.347 1.044 ( 2.342 5.334 -4.238) 7.204 1.044 ( 2.342 5.334 4.238) 7.204 1.104 ( -0.366 -0.340 -2.942) 2.984 1.104 ( -0.366 -0.340 2.942) 2.984 1.205 ( -0.091 -4.084 -1.541) 4.365 1.205 ( -0.091 -4.084 1.541) 4.365 1.257 ( 0.425 -0.567 -1.669) 1.813 1.257 ( 0.425 -0.567 1.669) 1.813 1.332 ( -2.734 2.386 -0.756) 3.707 1.332 ( -2.734 2.386 0.756) 3.707 1.433 ( -2.487 -2.682 -1.234) 3.861 1.433 ( -2.487 -2.682 1.234) 3.861 1.469 ( 1.746 0.397 -0.644) 1.903 1.469 ( 1.746 0.397 0.644) 1.903 1.522 ( 0.988 -2.448 -0.568) 2.700 1.522 ( 0.988 -2.448 0.568) 2.700 1.665 ( 1.053 3.196 -1.195) 3.571 1.665 ( 1.053 3.196 1.195) 3.571 1.760 ( 0.766 7.548 -4.304) 8.723 1.760 ( 0.766 7.548 4.304) 8.723 1.870 ( 2.559 0.486 -1.010) 2.794 1.870 ( 2.559 0.486 1.010) 2.794 1.954 ( 0.105 0.777 -0.706) 1.055 1.954 ( 0.105 0.777 0.706) 1.055 2.020 ( 1.046 1.961 -0.941) 2.413 2.020 ( 1.046 1.961 0.941) 2.413 2.083 ( -1.078 -2.480 -1.695) 3.192 2.083 ( -1.078 -2.480 1.695) 3.192 2.218 ( 0.365 -0.979 -0.566) 1.189 2.218 ( 0.365 -0.979 0.566) 1.189 2.265 ( -0.093 -0.401 -0.227) 0.470 2.265 ( -0.093 -0.401 0.227) 0.470 2.309 ( 0.378 0.384 -0.726) 0.904 2.309 ( 0.378 0.384 0.726) 0.904 2.344 ( 0.692 -3.038 -1.023) 3.279 2.344 ( 0.692 -3.038 1.023) 3.279 2.579 ( -1.811 0.594 -0.442) 1.956 2.579 ( -1.811 0.594 0.442) 1.956 2.598 ( -2.386 -0.782 -0.332) 2.533 2.598 ( -2.386 -0.782 0.332) 2.533 2.937 ( 1.481 2.800 -0.201) 3.174 2.937 ( 1.481 2.800 0.201) 3.174 2.993 ( -0.082 2.877 -0.210) 2.886 2.993 ( -0.082 2.877 0.210) 2.886 4.980 ( 0.002 -2.235 -0.051) 2.236 4.980 ( 0.002 -2.235 0.051) 2.236 4.987 ( -0.207 -2.429 -0.083) 2.439 4.987 ( -0.207 -2.429 0.083) 2.439 5.091 ( 0.183 0.665 -0.108) 0.698 5.091 ( 0.183 0.665 0.108) 0.698 5.097 ( 0.190 0.244 -0.094) 0.323 5.097 ( 0.190 0.244 0.094) 0.323 5.196 ( 0.810 -0.743 -0.101) 1.104 5.196 ( 0.810 -0.743 0.101) 1.104 5.279 ( -0.882 -1.020 -0.151) 1.357 5.279 ( -0.882 -1.020 0.151) 1.357 5.414 ( 0.313 0.012 -0.074) 0.322 5.414 ( 0.313 0.012 0.074) 0.322 5.457 ( -0.242 0.539 -0.100) 0.599 5.457 ( -0.242 0.539 0.100) 0.599 5.484 ( -0.777 -0.257 -0.204) 0.843 5.484 ( -0.777 -0.257 0.204) 0.843 5.516 ( -0.877 -0.220 -0.347) 0.968 5.516 ( -0.877 -0.220 0.347) 0.968 13.745 ( 0.181 -0.211 -0.024) 0.279 13.745 ( 0.181 -0.211 0.024) 0.279 13.750 ( 0.226 -0.237 -0.022) 0.328 13.750 ( 0.226 -0.237 0.022) 0.328 14.313 ( 0.290 -0.045 -1.151) 1.187 14.313 ( 0.290 -0.045 1.151) 1.187 14.335 ( 0.436 -0.457 -1.276) 1.423 14.335 ( 0.436 -0.457 1.276) 1.423 14.410 ( 0.050 -0.120 -0.514) 0.530 14.410 ( 0.050 -0.120 0.514) 0.530 14.489 ( -0.195 -1.458 -0.698) 1.628 14.489 ( -0.195 -1.458 0.698) 1.628 14.729 ( 2.320 1.249 -0.305) 2.652 14.729 ( 2.320 1.249 0.305) 2.652 14.924 ( -2.443 0.345 -0.284) 2.484 14.924 ( -2.443 0.345 0.284) 2.484 ======================= Grid point 104 (36/36) ======================= q-point: ( 0.40 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 1.237 4.198 -1.261) 4.554 0.903 ( 1.237 4.198 1.261) 4.554 0.942 ( 0.026 0.855 -0.434) 0.959 0.942 ( 0.026 0.855 0.434) 0.959 1.088 ( 1.698 6.024 -5.263) 8.177 1.088 ( 1.698 6.024 5.263) 8.177 1.108 ( 0.147 5.054 -3.767) 6.305 1.108 ( 0.147 5.054 3.767) 6.305 1.207 ( 0.826 -4.041 -2.607) 4.879 1.207 ( 0.826 -4.041 2.607) 4.879 1.251 ( -1.571 -3.810 -3.145) 5.184 1.251 ( -1.571 -3.810 3.145) 5.184 1.301 ( 0.589 0.626 -1.251) 1.518 1.301 ( 0.589 0.626 1.251) 1.518 1.354 ( -4.139 -2.673 -1.879) 5.274 1.354 ( -4.139 -2.673 1.879) 5.274 1.494 ( 1.162 2.156 -0.865) 2.598 1.494 ( 1.162 2.156 0.865) 2.598 1.545 ( 0.005 -0.040 -0.488) 0.490 1.545 ( 0.005 -0.040 0.488) 0.490 1.718 ( 3.787 0.801 -0.782) 3.949 1.718 ( 3.787 0.801 0.782) 3.949 1.769 ( -0.633 5.044 -1.765) 5.381 1.769 ( -0.633 5.044 1.765) 5.381 1.905 ( 0.923 1.453 -1.449) 2.250 1.905 ( 0.923 1.453 1.449) 2.250 1.951 ( -0.499 0.166 -1.170) 1.283 1.951 ( -0.499 0.166 1.170) 1.283 2.041 ( 0.821 1.154 -0.932) 1.696 2.041 ( 0.821 1.154 0.932) 1.696 2.064 ( -0.666 -1.043 -0.985) 1.582 2.064 ( -0.666 -1.043 0.985) 1.582 2.238 ( 1.393 -0.292 -0.746) 1.607 2.238 ( 1.393 -0.292 0.746) 1.607 2.260 ( -0.452 -0.107 -0.588) 0.750 2.260 ( -0.452 -0.107 0.588) 0.750 2.324 ( 0.932 -0.442 -0.944) 1.398 2.324 ( 0.932 -0.442 0.944) 1.398 2.343 ( -0.745 -2.487 -1.365) 2.933 2.343 ( -0.745 -2.487 1.365) 2.933 2.543 ( -1.136 0.195 -0.466) 1.244 2.543 ( -1.136 0.195 0.466) 1.244 2.554 ( -1.603 -0.656 -0.487) 1.800 2.554 ( -1.603 -0.656 0.487) 1.800 2.966 ( 1.275 2.862 -0.300) 3.147 2.966 ( 1.275 2.862 0.300) 3.147 2.987 ( -0.543 2.681 -0.271) 2.749 2.987 ( -0.543 2.681 0.271) 2.749 4.980 ( 0.042 -2.304 -0.084) 2.306 4.980 ( 0.042 -2.304 0.084) 2.306 4.983 ( -0.160 -2.391 -0.102) 2.399 4.983 ( -0.160 -2.391 0.102) 2.399 5.094 ( 0.162 0.687 -0.043) 0.707 5.094 ( 0.162 0.687 0.043) 0.707 5.099 ( 0.021 0.359 -0.025) 0.360 5.099 ( 0.021 0.359 0.025) 0.360 5.221 ( 1.556 -0.953 -0.167) 1.832 5.221 ( 1.556 -0.953 0.167) 1.832 5.254 ( -1.587 -1.059 -0.193) 1.918 5.254 ( -1.587 -1.059 0.193) 1.918 5.425 ( 0.758 0.142 -0.100) 0.777 5.425 ( 0.758 0.142 0.100) 0.777 5.444 ( -1.001 0.325 -0.148) 1.063 5.444 ( -1.001 0.325 0.148) 1.063 5.477 ( 0.227 0.170 -0.168) 0.329 5.477 ( 0.227 0.170 0.168) 0.329 5.496 ( -0.925 -0.454 -0.228) 1.055 5.496 ( -0.925 -0.454 0.228) 1.055 13.749 ( 0.229 -0.188 -0.044) 0.299 13.749 ( 0.229 -0.188 0.044) 0.299 13.753 ( -0.004 -0.288 -0.044) 0.291 13.753 ( -0.004 -0.288 0.044) 0.291 14.322 ( 0.526 -0.290 -0.811) 1.009 14.322 ( 0.526 -0.290 0.811) 1.009 14.336 ( -0.380 -0.783 -0.784) 1.172 14.336 ( -0.380 -0.783 0.784) 1.172 14.420 ( 0.735 1.448 -0.512) 1.703 14.420 ( 0.735 1.448 0.512) 1.703 14.480 ( -0.514 -2.549 -0.442) 2.637 14.480 ( -0.514 -2.549 0.442) 2.637 14.788 ( 3.377 1.222 -0.424) 3.616 14.788 ( 3.377 1.222 0.424) 3.616 14.862 ( -3.444 0.610 -0.414) 3.522 14.862 ( -3.444 0.610 0.414) 3.522 =================== 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 3/11760 10.0 6.517 10.404 6.739 0.000 0.000 0.000 3/11760 20.0 1.461 2.748 1.463 0.000 0.000 0.000 3/11760 30.0 0.774 1.504 0.762 0.000 0.000 0.000 3/11760 40.0 0.532 1.049 0.520 0.000 0.000 0.000 3/11760 50.0 0.409 0.816 0.397 0.000 0.000 0.000 3/11760 60.0 0.334 0.673 0.323 0.000 0.000 0.000 3/11760 70.0 0.283 0.576 0.273 0.000 0.000 0.000 3/11760 80.0 0.246 0.505 0.237 0.000 0.000 0.000 3/11760 90.0 0.218 0.451 0.210 0.000 0.000 0.000 3/11760 100.0 0.196 0.408 0.188 0.000 0.000 0.000 3/11760 110.0 0.179 0.372 0.171 0.000 0.000 0.000 3/11760 120.0 0.164 0.343 0.156 0.000 0.000 0.000 3/11760 130.0 0.152 0.318 0.144 0.000 0.000 0.000 3/11760 140.0 0.142 0.297 0.134 0.000 0.000 0.000 3/11760 150.0 0.134 0.279 0.125 0.000 0.000 0.000 3/11760 160.0 0.126 0.262 0.117 0.000 0.000 0.000 3/11760 170.0 0.120 0.248 0.111 0.000 0.000 0.000 3/11760 180.0 0.114 0.235 0.105 0.000 0.000 0.000 3/11760 190.0 0.109 0.224 0.099 0.000 0.000 0.000 3/11760 200.0 0.104 0.213 0.094 0.000 0.000 0.000 3/11760 210.0 0.100 0.204 0.090 0.000 0.000 0.000 3/11760 220.0 0.096 0.195 0.086 0.000 0.000 0.000 3/11760 230.0 0.093 0.187 0.083 0.000 0.000 0.000 3/11760 240.0 0.090 0.180 0.079 0.000 0.000 0.000 3/11760 250.0 0.087 0.173 0.076 0.000 0.000 0.000 3/11760 260.0 0.084 0.167 0.073 0.000 0.000 0.000 3/11760 270.0 0.081 0.162 0.071 0.000 0.000 0.000 3/11760 280.0 0.079 0.156 0.068 0.000 0.000 0.000 3/11760 290.0 0.077 0.151 0.066 0.000 0.000 0.000 3/11760 300.0 0.075 0.146 0.064 0.000 0.000 0.000 3/11760 310.0 0.073 0.142 0.062 0.000 0.000 0.000 3/11760 320.0 0.071 0.138 0.060 0.000 0.000 0.000 3/11760 330.0 0.069 0.134 0.058 0.000 0.000 0.000 3/11760 340.0 0.068 0.130 0.057 0.000 0.000 0.000 3/11760 350.0 0.066 0.127 0.055 0.000 0.000 0.000 3/11760 360.0 0.064 0.124 0.054 0.000 0.000 0.000 3/11760 370.0 0.063 0.121 0.052 0.000 0.000 0.000 3/11760 380.0 0.062 0.118 0.051 0.000 0.000 0.000 3/11760 390.0 0.060 0.115 0.050 0.000 0.000 0.000 3/11760 400.0 0.059 0.112 0.049 0.000 0.000 0.000 3/11760 410.0 0.058 0.110 0.048 0.000 0.000 0.000 3/11760 420.0 0.057 0.107 0.047 0.000 0.000 0.000 3/11760 430.0 0.056 0.105 0.045 0.000 0.000 0.000 3/11760 440.0 0.055 0.103 0.044 0.000 0.000 0.000 3/11760 450.0 0.054 0.100 0.044 0.000 0.000 0.000 3/11760 460.0 0.053 0.098 0.043 0.000 0.000 0.000 3/11760 470.0 0.052 0.096 0.042 0.000 0.000 0.000 3/11760 480.0 0.051 0.095 0.041 0.000 0.000 0.000 3/11760 490.0 0.050 0.093 0.040 0.000 0.000 0.000 3/11760 500.0 0.049 0.091 0.039 0.000 0.000 0.000 3/11760 510.0 0.049 0.089 0.039 0.000 0.000 0.000 3/11760 520.0 0.048 0.088 0.038 0.000 0.000 0.000 3/11760 530.0 0.047 0.086 0.037 0.000 0.000 0.000 3/11760 540.0 0.046 0.085 0.037 0.000 0.000 0.000 3/11760 550.0 0.046 0.083 0.036 0.000 0.000 0.000 3/11760 560.0 0.045 0.082 0.035 0.000 0.000 0.000 3/11760 570.0 0.044 0.080 0.035 0.000 0.000 0.000 3/11760 580.0 0.044 0.079 0.034 0.000 0.000 0.000 3/11760 590.0 0.043 0.078 0.034 0.000 0.000 0.000 3/11760 600.0 0.042 0.077 0.033 0.000 0.000 0.000 3/11760 610.0 0.042 0.075 0.033 0.000 0.000 0.000 3/11760 620.0 0.041 0.074 0.032 0.000 0.000 0.000 3/11760 630.0 0.041 0.073 0.032 0.000 0.000 0.000 3/11760 640.0 0.040 0.072 0.031 0.000 0.000 0.000 3/11760 650.0 0.040 0.071 0.031 0.000 0.000 0.000 3/11760 660.0 0.039 0.070 0.030 0.000 0.000 0.000 3/11760 670.0 0.039 0.069 0.030 0.000 0.000 0.000 3/11760 680.0 0.038 0.068 0.029 0.000 0.000 0.000 3/11760 690.0 0.038 0.067 0.029 0.000 0.000 0.000 3/11760 700.0 0.037 0.066 0.029 0.000 0.000 0.000 3/11760 710.0 0.037 0.065 0.028 0.000 0.000 0.000 3/11760 720.0 0.036 0.065 0.028 0.000 0.000 0.000 3/11760 730.0 0.036 0.064 0.028 0.000 0.000 0.000 3/11760 740.0 0.036 0.063 0.027 0.000 0.000 0.000 3/11760 750.0 0.035 0.062 0.027 0.000 0.000 0.000 3/11760 760.0 0.035 0.061 0.027 0.000 0.000 0.000 3/11760 770.0 0.034 0.061 0.026 0.000 0.000 0.000 3/11760 780.0 0.034 0.060 0.026 0.000 0.000 0.000 3/11760 790.0 0.034 0.059 0.026 0.000 0.000 0.000 3/11760 800.0 0.033 0.058 0.025 0.000 0.000 0.000 3/11760 810.0 0.033 0.058 0.025 0.000 0.000 0.000 3/11760 820.0 0.033 0.057 0.025 0.000 0.000 0.000 3/11760 830.0 0.032 0.056 0.024 0.000 0.000 0.000 3/11760 840.0 0.032 0.056 0.024 0.000 0.000 0.000 3/11760 850.0 0.032 0.055 0.024 0.000 0.000 0.000 3/11760 860.0 0.031 0.055 0.024 0.000 0.000 0.000 3/11760 870.0 0.031 0.054 0.023 0.000 0.000 0.000 3/11760 880.0 0.031 0.053 0.023 0.000 0.000 0.000 3/11760 890.0 0.030 0.053 0.023 0.000 0.000 0.000 3/11760 900.0 0.030 0.052 0.023 0.000 0.000 0.000 3/11760 910.0 0.030 0.052 0.022 0.000 0.000 0.000 3/11760 920.0 0.030 0.051 0.022 0.000 0.000 0.000 3/11760 930.0 0.029 0.051 0.022 0.000 0.000 0.000 3/11760 940.0 0.029 0.050 0.022 0.000 0.000 0.000 3/11760 950.0 0.029 0.050 0.021 0.000 0.000 0.000 3/11760 960.0 0.028 0.049 0.021 0.000 0.000 0.000 3/11760 970.0 0.028 0.049 0.021 0.000 0.000 0.000 3/11760 980.0 0.028 0.048 0.021 0.000 0.000 0.000 3/11760 990.0 0.028 0.048 0.021 0.000 0.000 0.000 3/11760 1000.0 0.028 0.047 0.020 0.000 0.000 0.000 3/11760 Thermal conductivity related properties were written into "kappa-m574.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 16:14:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|