----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 03:36:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.511643690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.818593529999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.704785760000000 Atomic positions (fractional): *1 Cs 0.38062405844888 0.94114726747879 0.89060366413842 132.905 2 Cs 0.88062405844888 0.94114726747879 0.60939633586158 132.905 *3 Cs 0.95380465224464 0.89205529437277 0.15367050340547 132.905 4 Cs 0.45380465224464 0.89205529437277 0.34632949659453 132.905 *5 Cs 0.25058339952247 0.81606400738191 0.61168092201084 132.905 6 Cs 0.75058339952247 0.81606400738191 0.88831907798916 132.905 7 Cs 0.25058339952247 0.68393599261809 0.11168092201084 132.905 8 Cs 0.75058339952247 0.68393599261809 0.38831907798916 132.905 9 Cs 0.45380465224464 0.60794470562723 0.84632949659454 132.905 10 Cs 0.95380465224464 0.60794470562723 0.65367050340546 132.905 11 Cs 0.88062405844888 0.55885273252121 0.10939633586158 132.905 12 Cs 0.38062405844888 0.55885273252121 0.39060366413842 132.905 13 Cs 0.61937594155112 0.44114726747879 0.60939633586158 132.905 14 Cs 0.11937594155112 0.44114726747879 0.89060366413842 132.905 15 Cs 0.04619534775536 0.39205529437277 0.34632949659453 132.905 16 Cs 0.54619534775536 0.39205529437277 0.15367050340547 132.905 17 Cs 0.24941660047753 0.31606400738191 0.61168092201084 132.905 18 Cs 0.74941660047753 0.31606400738191 0.88831907798916 132.905 19 Cs 0.24941660047753 0.18393599261809 0.11168092201084 132.905 20 Cs 0.74941660047753 0.18393599261809 0.38831907798916 132.905 21 Cs 0.54619534775536 0.10794470562723 0.65367050340546 132.905 22 Cs 0.04619534775536 0.10794470562723 0.84632949659454 132.905 23 Cs 0.61937594155112 0.05885273252121 0.10939633586158 132.905 24 Cs 0.11937594155112 0.05885273252121 0.39060366413842 132.905 *25 N 0.58995183447488 0.77983305363635 0.61667983507032 14.007 26 N 0.08995183447488 0.77983305363635 0.88332016492968 14.007 27 N 0.58995183447488 0.72016694636365 0.11667983507032 14.007 28 N 0.08995183447488 0.72016694636365 0.38332016492968 14.007 29 N 0.91004816552512 0.27983305363634 0.61667983507032 14.007 30 N 0.41004816552512 0.27983305363634 0.88332016492968 14.007 31 N 0.91004816552512 0.22016694636365 0.11667983507032 14.007 32 N 0.41004816552512 0.22016694636365 0.38332016492968 14.007 *33 O 0.12905092221098 0.86928822541259 0.96030176510547 15.999 34 O 0.62905092221098 0.86928822541259 0.53969823489453 15.999 *35 O 0.52984625892235 0.83607405599546 0.70908477549974 15.999 36 O 0.02984625892234 0.83607405599546 0.79091522450026 15.999 *37 O 0.50603163259818 0.80129013073511 0.06238817428326 15.999 38 O 0.00603163259818 0.80129013073511 0.43761182571674 15.999 *39 O 0.69576583625960 0.78696398456843 0.15530009746700 15.999 40 O 0.19576583625960 0.78696398456843 0.34469990253300 15.999 41 O 0.19576583625960 0.71303601543157 0.84469990253300 15.999 42 O 0.69576583625960 0.71303601543157 0.65530009746700 15.999 43 O 0.50603163259818 0.69870986926489 0.56238817428327 15.999 44 O 0.00603163259818 0.69870986926489 0.93761182571673 15.999 45 O 0.52984625892235 0.66392594400454 0.20908477549974 15.999 46 O 0.02984625892234 0.66392594400454 0.29091522450026 15.999 47 O 0.12905092221098 0.63071177458741 0.46030176510547 15.999 48 O 0.62905092221098 0.63071177458741 0.03969823489453 15.999 49 O 0.87094907778902 0.36928822541260 0.53969823489453 15.999 50 O 0.37094907778902 0.36928822541260 0.96030176510547 15.999 51 O 0.97015374107765 0.33607405599546 0.70908477549974 15.999 52 O 0.47015374107766 0.33607405599546 0.79091522450026 15.999 53 O 0.99396836740182 0.30129013073511 0.06238817428326 15.999 54 O 0.49396836740182 0.30129013073511 0.43761182571674 15.999 55 O 0.30423416374040 0.28696398456843 0.34469990253300 15.999 56 O 0.80423416374040 0.28696398456843 0.15530009746700 15.999 57 O 0.30423416374040 0.21303601543157 0.84469990253300 15.999 58 O 0.80423416374040 0.21303601543157 0.65530009746700 15.999 59 O 0.99396836740182 0.19870986926489 0.56238817428327 15.999 60 O 0.49396836740182 0.19870986926489 0.93761182571673 15.999 61 O 0.97015374107765 0.16392594400454 0.20908477549974 15.999 62 O 0.47015374107766 0.16392594400454 0.29091522450026 15.999 63 O 0.87094907778902 0.13071177458740 0.03969823489453 15.999 64 O 0.37094907778902 0.13071177458740 0.46030176510547 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.511643690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.818593529999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.704785760000000 Atomic positions (fractional): *1 Cs 0.38062405844888 0.94114726747879 0.89060366413842 132.905 > 1 2 Cs 0.88062405844888 0.94114726747879 0.60939633586158 132.905 > 2 *3 Cs 0.95380465224464 0.89205529437277 0.15367050340547 132.905 > 3 4 Cs 0.45380465224464 0.89205529437277 0.34632949659453 132.905 > 4 *5 Cs 0.25058339952247 0.81606400738191 0.61168092201084 132.905 > 5 6 Cs 0.75058339952247 0.81606400738191 0.88831907798916 132.905 > 6 7 Cs 0.25058339952247 0.68393599261809 0.11168092201084 132.905 > 7 8 Cs 0.75058339952247 0.68393599261809 0.38831907798916 132.905 > 8 9 Cs 0.45380465224464 0.60794470562723 0.84632949659454 132.905 > 9 10 Cs 0.95380465224464 0.60794470562723 0.65367050340546 132.905 > 10 11 Cs 0.88062405844888 0.55885273252121 0.10939633586158 132.905 > 11 12 Cs 0.38062405844888 0.55885273252121 0.39060366413842 132.905 > 12 13 Cs 0.61937594155112 0.44114726747879 0.60939633586158 132.905 > 13 14 Cs 0.11937594155112 0.44114726747879 0.89060366413842 132.905 > 14 15 Cs 0.04619534775536 0.39205529437277 0.34632949659453 132.905 > 15 16 Cs 0.54619534775536 0.39205529437277 0.15367050340547 132.905 > 16 17 Cs 0.24941660047753 0.31606400738191 0.61168092201084 132.905 > 17 18 Cs 0.74941660047753 0.31606400738191 0.88831907798916 132.905 > 18 19 Cs 0.24941660047753 0.18393599261809 0.11168092201084 132.905 > 19 20 Cs 0.74941660047753 0.18393599261809 0.38831907798916 132.905 > 20 21 Cs 0.54619534775536 0.10794470562723 0.65367050340546 132.905 > 21 22 Cs 0.04619534775536 0.10794470562723 0.84632949659454 132.905 > 22 23 Cs 0.61937594155112 0.05885273252121 0.10939633586158 132.905 > 23 24 Cs 0.11937594155112 0.05885273252121 0.39060366413842 132.905 > 24 *25 N 0.58995183447488 0.77983305363635 0.61667983507032 14.007 > 25 26 N 0.08995183447488 0.77983305363635 0.88332016492968 14.007 > 26 27 N 0.58995183447488 0.72016694636365 0.11667983507032 14.007 > 27 28 N 0.08995183447488 0.72016694636365 0.38332016492968 14.007 > 28 29 N 0.91004816552512 0.27983305363634 0.61667983507032 14.007 > 29 30 N 0.41004816552512 0.27983305363634 0.88332016492968 14.007 > 30 31 N 0.91004816552512 0.22016694636365 0.11667983507032 14.007 > 31 32 N 0.41004816552512 0.22016694636365 0.38332016492968 14.007 > 32 *33 O 0.12905092221098 0.86928822541259 0.96030176510547 15.999 > 33 34 O 0.62905092221098 0.86928822541259 0.53969823489453 15.999 > 34 *35 O 0.52984625892235 0.83607405599546 0.70908477549974 15.999 > 35 36 O 0.02984625892234 0.83607405599546 0.79091522450026 15.999 > 36 *37 O 0.50603163259818 0.80129013073511 0.06238817428326 15.999 > 37 38 O 0.00603163259818 0.80129013073511 0.43761182571674 15.999 > 38 *39 O 0.69576583625960 0.78696398456843 0.15530009746700 15.999 > 39 40 O 0.19576583625960 0.78696398456843 0.34469990253300 15.999 > 40 41 O 0.19576583625960 0.71303601543157 0.84469990253300 15.999 > 41 42 O 0.69576583625960 0.71303601543157 0.65530009746700 15.999 > 42 43 O 0.50603163259818 0.69870986926489 0.56238817428327 15.999 > 43 44 O 0.00603163259818 0.69870986926489 0.93761182571673 15.999 > 44 45 O 0.52984625892235 0.66392594400454 0.20908477549974 15.999 > 45 46 O 0.02984625892234 0.66392594400454 0.29091522450026 15.999 > 46 47 O 0.12905092221098 0.63071177458741 0.46030176510547 15.999 > 47 48 O 0.62905092221098 0.63071177458741 0.03969823489453 15.999 > 48 49 O 0.87094907778902 0.36928822541260 0.53969823489453 15.999 > 49 50 O 0.37094907778902 0.36928822541260 0.96030176510547 15.999 > 50 51 O 0.97015374107765 0.33607405599546 0.70908477549974 15.999 > 51 52 O 0.47015374107766 0.33607405599546 0.79091522450026 15.999 > 52 53 O 0.99396836740182 0.30129013073511 0.06238817428326 15.999 > 53 54 O 0.49396836740182 0.30129013073511 0.43761182571674 15.999 > 54 55 O 0.30423416374040 0.28696398456843 0.34469990253300 15.999 > 55 56 O 0.80423416374040 0.28696398456843 0.15530009746700 15.999 > 56 57 O 0.30423416374040 0.21303601543157 0.84469990253300 15.999 > 57 58 O 0.80423416374040 0.21303601543157 0.65530009746700 15.999 > 58 59 O 0.99396836740182 0.19870986926489 0.56238817428327 15.999 > 59 60 O 0.49396836740182 0.19870986926489 0.93761182571673 15.999 > 60 61 O 0.97015374107765 0.16392594400454 0.20908477549974 15.999 > 61 62 O 0.47015374107766 0.16392594400454 0.29091522450026 15.999 > 62 63 O 0.87094907778902 0.13071177458740 0.03969823489453 15.999 > 63 64 O 0.37094907778902 0.13071177458740 0.46030176510547 15.999 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 21.023287379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.818593529999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.704785760000000 Atomic positions (fractional): *1 Cs 0.19031202922444 0.94114726747879 0.89060366413842 132.905 > 1 2 Cs 0.69031202922444 0.94114726747879 0.89060366413842 132.905 > 1 3 Cs 0.44031202922444 0.94114726747879 0.60939633586158 132.905 > 2 4 Cs 0.94031202922444 0.94114726747879 0.60939633586158 132.905 > 2 *5 Cs 0.47690232612232 0.89205529437277 0.15367050340547 132.905 > 3 6 Cs 0.97690232612232 0.89205529437277 0.15367050340547 132.905 > 3 7 Cs 0.22690232612232 0.89205529437277 0.34632949659453 132.905 > 4 8 Cs 0.72690232612232 0.89205529437277 0.34632949659453 132.905 > 4 *9 Cs 0.12529169976124 0.81606400738191 0.61168092201084 132.905 > 5 10 Cs 0.62529169976124 0.81606400738191 0.61168092201084 132.905 > 5 11 Cs 0.37529169976124 0.81606400738191 0.88831907798916 132.905 > 6 12 Cs 0.87529169976124 0.81606400738191 0.88831907798916 132.905 > 6 13 Cs 0.12529169976124 0.68393599261809 0.11168092201084 132.905 > 7 14 Cs 0.62529169976124 0.68393599261809 0.11168092201084 132.905 > 7 15 Cs 0.37529169976124 0.68393599261809 0.38831907798916 132.905 > 8 16 Cs 0.87529169976124 0.68393599261809 0.38831907798916 132.905 > 8 17 Cs 0.22690232612232 0.60794470562723 0.84632949659454 132.905 > 9 18 Cs 0.72690232612232 0.60794470562723 0.84632949659454 132.905 > 9 19 Cs 0.47690232612232 0.60794470562723 0.65367050340546 132.905 > 10 20 Cs 0.97690232612232 0.60794470562723 0.65367050340546 132.905 > 10 21 Cs 0.44031202922444 0.55885273252121 0.10939633586158 132.905 > 11 22 Cs 0.94031202922444 0.55885273252121 0.10939633586158 132.905 > 11 23 Cs 0.19031202922444 0.55885273252121 0.39060366413842 132.905 > 12 24 Cs 0.69031202922444 0.55885273252121 0.39060366413842 132.905 > 12 25 Cs 0.30968797077556 0.44114726747879 0.60939633586158 132.905 > 13 26 Cs 0.80968797077556 0.44114726747879 0.60939633586158 132.905 > 13 27 Cs 0.05968797077556 0.44114726747879 0.89060366413842 132.905 > 14 28 Cs 0.55968797077556 0.44114726747879 0.89060366413842 132.905 > 14 29 Cs 0.02309767387768 0.39205529437277 0.34632949659453 132.905 > 15 30 Cs 0.52309767387768 0.39205529437277 0.34632949659453 132.905 > 15 31 Cs 0.27309767387768 0.39205529437277 0.15367050340547 132.905 > 16 32 Cs 0.77309767387768 0.39205529437277 0.15367050340547 132.905 > 16 33 Cs 0.12470830023876 0.31606400738191 0.61168092201084 132.905 > 17 34 Cs 0.62470830023876 0.31606400738191 0.61168092201084 132.905 > 17 35 Cs 0.37470830023876 0.31606400738191 0.88831907798916 132.905 > 18 36 Cs 0.87470830023876 0.31606400738191 0.88831907798916 132.905 > 18 37 Cs 0.12470830023876 0.18393599261809 0.11168092201084 132.905 > 19 38 Cs 0.62470830023876 0.18393599261809 0.11168092201084 132.905 > 19 39 Cs 0.37470830023876 0.18393599261809 0.38831907798916 132.905 > 20 40 Cs 0.87470830023876 0.18393599261809 0.38831907798916 132.905 > 20 41 Cs 0.27309767387768 0.10794470562723 0.65367050340546 132.905 > 21 42 Cs 0.77309767387768 0.10794470562723 0.65367050340546 132.905 > 21 43 Cs 0.02309767387768 0.10794470562723 0.84632949659454 132.905 > 22 44 Cs 0.52309767387768 0.10794470562723 0.84632949659454 132.905 > 22 45 Cs 0.30968797077556 0.05885273252121 0.10939633586158 132.905 > 23 46 Cs 0.80968797077556 0.05885273252121 0.10939633586158 132.905 > 23 47 Cs 0.05968797077556 0.05885273252121 0.39060366413842 132.905 > 24 48 Cs 0.55968797077556 0.05885273252121 0.39060366413842 132.905 > 24 *49 N 0.29497591723744 0.77983305363635 0.61667983507032 14.007 > 25 50 N 0.79497591723744 0.77983305363635 0.61667983507032 14.007 > 25 51 N 0.04497591723744 0.77983305363635 0.88332016492968 14.007 > 26 52 N 0.54497591723744 0.77983305363635 0.88332016492968 14.007 > 26 53 N 0.29497591723744 0.72016694636365 0.11667983507032 14.007 > 27 54 N 0.79497591723744 0.72016694636365 0.11667983507032 14.007 > 27 55 N 0.04497591723744 0.72016694636365 0.38332016492968 14.007 > 28 56 N 0.54497591723744 0.72016694636365 0.38332016492968 14.007 > 28 57 N 0.45502408276256 0.27983305363634 0.61667983507032 14.007 > 29 58 N 0.95502408276256 0.27983305363634 0.61667983507032 14.007 > 29 59 N 0.20502408276256 0.27983305363634 0.88332016492968 14.007 > 30 60 N 0.70502408276256 0.27983305363634 0.88332016492968 14.007 > 30 61 N 0.45502408276256 0.22016694636365 0.11667983507032 14.007 > 31 62 N 0.95502408276256 0.22016694636365 0.11667983507032 14.007 > 31 63 N 0.20502408276256 0.22016694636365 0.38332016492968 14.007 > 32 64 N 0.70502408276256 0.22016694636365 0.38332016492968 14.007 > 32 *65 O 0.06452546110549 0.86928822541259 0.96030176510547 15.999 > 33 66 O 0.56452546110549 0.86928822541259 0.96030176510547 15.999 > 33 67 O 0.31452546110549 0.86928822541259 0.53969823489453 15.999 > 34 68 O 0.81452546110549 0.86928822541259 0.53969823489453 15.999 > 34 *69 O 0.26492312946117 0.83607405599546 0.70908477549974 15.999 > 35 70 O 0.76492312946117 0.83607405599546 0.70908477549974 15.999 > 35 71 O 0.01492312946117 0.83607405599546 0.79091522450026 15.999 > 36 72 O 0.51492312946117 0.83607405599546 0.79091522450026 15.999 > 36 *73 O 0.25301581629909 0.80129013073511 0.06238817428326 15.999 > 37 74 O 0.75301581629909 0.80129013073511 0.06238817428326 15.999 > 37 75 O 0.00301581629909 0.80129013073511 0.43761182571674 15.999 > 38 76 O 0.50301581629909 0.80129013073511 0.43761182571674 15.999 > 38 *77 O 0.34788291812980 0.78696398456843 0.15530009746700 15.999 > 39 78 O 0.84788291812980 0.78696398456843 0.15530009746700 15.999 > 39 79 O 0.09788291812980 0.78696398456843 0.34469990253300 15.999 > 40 80 O 0.59788291812980 0.78696398456843 0.34469990253300 15.999 > 40 81 O 0.09788291812980 0.71303601543157 0.84469990253300 15.999 > 41 82 O 0.59788291812980 0.71303601543157 0.84469990253300 15.999 > 41 83 O 0.34788291812980 0.71303601543157 0.65530009746700 15.999 > 42 84 O 0.84788291812980 0.71303601543157 0.65530009746700 15.999 > 42 85 O 0.25301581629909 0.69870986926489 0.56238817428327 15.999 > 43 86 O 0.75301581629909 0.69870986926489 0.56238817428327 15.999 > 43 87 O 0.00301581629909 0.69870986926489 0.93761182571673 15.999 > 44 88 O 0.50301581629909 0.69870986926489 0.93761182571673 15.999 > 44 89 O 0.26492312946117 0.66392594400454 0.20908477549974 15.999 > 45 90 O 0.76492312946117 0.66392594400454 0.20908477549974 15.999 > 45 91 O 0.01492312946117 0.66392594400454 0.29091522450026 15.999 > 46 92 O 0.51492312946117 0.66392594400454 0.29091522450026 15.999 > 46 93 O 0.06452546110549 0.63071177458741 0.46030176510547 15.999 > 47 94 O 0.56452546110549 0.63071177458741 0.46030176510547 15.999 > 47 95 O 0.31452546110549 0.63071177458741 0.03969823489453 15.999 > 48 96 O 0.81452546110549 0.63071177458741 0.03969823489453 15.999 > 48 97 O 0.43547453889451 0.36928822541260 0.53969823489453 15.999 > 49 98 O 0.93547453889451 0.36928822541260 0.53969823489453 15.999 > 49 99 O 0.18547453889451 0.36928822541260 0.96030176510547 15.999 > 50 100 O 0.68547453889451 0.36928822541260 0.96030176510547 15.999 > 50 101 O 0.48507687053883 0.33607405599546 0.70908477549974 15.999 > 51 102 O 0.98507687053883 0.33607405599546 0.70908477549974 15.999 > 51 103 O 0.23507687053883 0.33607405599546 0.79091522450026 15.999 > 52 104 O 0.73507687053883 0.33607405599546 0.79091522450026 15.999 > 52 105 O 0.49698418370091 0.30129013073511 0.06238817428326 15.999 > 53 106 O 0.99698418370091 0.30129013073511 0.06238817428326 15.999 > 53 107 O 0.24698418370091 0.30129013073511 0.43761182571674 15.999 > 54 108 O 0.74698418370091 0.30129013073511 0.43761182571674 15.999 > 54 109 O 0.15211708187020 0.28696398456843 0.34469990253300 15.999 > 55 110 O 0.65211708187020 0.28696398456843 0.34469990253300 15.999 > 55 111 O 0.40211708187020 0.28696398456843 0.15530009746700 15.999 > 56 112 O 0.90211708187020 0.28696398456843 0.15530009746700 15.999 > 56 113 O 0.15211708187020 0.21303601543157 0.84469990253300 15.999 > 57 114 O 0.65211708187020 0.21303601543157 0.84469990253300 15.999 > 57 115 O 0.40211708187020 0.21303601543157 0.65530009746700 15.999 > 58 116 O 0.90211708187020 0.21303601543157 0.65530009746700 15.999 > 58 117 O 0.49698418370091 0.19870986926489 0.56238817428327 15.999 > 59 118 O 0.99698418370091 0.19870986926489 0.56238817428327 15.999 > 59 119 O 0.24698418370091 0.19870986926489 0.93761182571673 15.999 > 60 120 O 0.74698418370091 0.19870986926489 0.93761182571673 15.999 > 60 121 O 0.48507687053883 0.16392594400454 0.20908477549974 15.999 > 61 122 O 0.98507687053883 0.16392594400454 0.20908477549974 15.999 > 61 123 O 0.23507687053883 0.16392594400454 0.29091522450026 15.999 > 62 124 O 0.73507687053883 0.16392594400454 0.29091522450026 15.999 > 62 125 O 0.43547453889451 0.13071177458740 0.03969823489453 15.999 > 63 126 O 0.93547453889451 0.13071177458740 0.03969823489453 15.999 > 63 127 O 0.18547453889451 0.13071177458740 0.46030176510547 15.999 > 64 128 O 0.68547453889451 0.13071177458740 0.46030176510547 15.999 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0906231 0.0000000 0.0000000 0.0000000 3.0205769 0.0000000 0.0000000 0.0000000 3.0610448 -------------------------- Born effective charges -------------------------- 1 Cs 1.4471194 0.0400256 -0.0422088 0.0383269 1.6605783 -0.0377300 -0.0652158 -0.0336901 1.1595252 2 Cs 1.4471194 0.0400256 0.0422088 0.0383269 1.6605783 0.0377300 0.0652158 0.0336901 1.1595252 3 Cs 1.2141883 -0.0595008 -0.0339188 -0.0489875 1.6052789 -0.0872649 -0.0344200 -0.0887413 1.3213811 4 Cs 1.2141883 -0.0595008 0.0339188 -0.0489875 1.6052789 0.0872649 0.0344200 0.0887413 1.3213811 5 Cs 1.5896673 0.0375327 0.0322445 0.0516169 0.8820723 0.0559822 0.0366292 0.0749592 1.6099633 6 Cs 1.5896673 0.0375327 -0.0322445 0.0516169 0.8820723 -0.0559822 -0.0366292 -0.0749592 1.6099633 7 Cs 1.5896673 -0.0375327 0.0322445 -0.0516169 0.8820723 -0.0559822 0.0366292 -0.0749592 1.6099633 8 Cs 1.5896673 -0.0375327 -0.0322445 -0.0516169 0.8820723 0.0559822 -0.0366292 0.0749592 1.6099633 9 Cs 1.2141883 0.0595008 0.0339188 0.0489875 1.6052789 -0.0872649 0.0344200 -0.0887413 1.3213811 10 Cs 1.2141883 0.0595008 -0.0339188 0.0489875 1.6052789 0.0872649 -0.0344200 0.0887413 1.3213811 11 Cs 1.4471194 -0.0400256 0.0422088 -0.0383269 1.6605783 -0.0377300 0.0652158 -0.0336901 1.1595252 12 Cs 1.4471194 -0.0400256 -0.0422088 -0.0383269 1.6605783 0.0377300 -0.0652158 0.0336901 1.1595252 13 Cs 1.4471194 -0.0400256 -0.0422088 -0.0383269 1.6605783 0.0377300 -0.0652158 0.0336901 1.1595252 14 Cs 1.4471194 -0.0400256 0.0422088 -0.0383269 1.6605783 -0.0377300 0.0652158 -0.0336901 1.1595252 15 Cs 1.2141883 0.0595008 -0.0339188 0.0489875 1.6052789 0.0872649 -0.0344200 0.0887413 1.3213811 16 Cs 1.2141883 0.0595008 0.0339188 0.0489875 1.6052789 -0.0872649 0.0344200 -0.0887413 1.3213811 17 Cs 1.5896673 -0.0375327 -0.0322445 -0.0516169 0.8820723 0.0559822 -0.0366292 0.0749592 1.6099633 18 Cs 1.5896673 -0.0375327 0.0322445 -0.0516169 0.8820723 -0.0559822 0.0366292 -0.0749592 1.6099633 19 Cs 1.5896673 0.0375327 -0.0322445 0.0516169 0.8820723 -0.0559822 -0.0366292 -0.0749592 1.6099633 20 Cs 1.5896673 0.0375327 0.0322445 0.0516169 0.8820723 0.0559822 0.0366292 0.0749592 1.6099633 21 Cs 1.2141883 -0.0595008 0.0339188 -0.0489875 1.6052789 0.0872649 0.0344200 0.0887413 1.3213811 22 Cs 1.2141883 -0.0595008 -0.0339188 -0.0489875 1.6052789 -0.0872649 -0.0344200 -0.0887413 1.3213811 23 Cs 1.4471194 0.0400256 -0.0422088 0.0383269 1.6605783 -0.0377300 -0.0652158 -0.0336901 1.1595252 24 Cs 1.4471194 0.0400256 0.0422088 0.0383269 1.6605783 0.0377300 0.0652158 0.0336901 1.1595252 25 N 2.4184667 0.0587316 -0.1158147 0.0234565 2.3191866 0.0072394 -0.0266930 0.0087785 2.4541835 26 N 2.4184667 0.0587316 0.1158147 0.0234565 2.3191866 -0.0072394 0.0266930 -0.0087785 2.4541835 27 N 2.4184667 -0.0587316 -0.1158147 -0.0234565 2.3191866 -0.0072394 -0.0266930 -0.0087785 2.4541835 28 N 2.4184667 -0.0587316 0.1158147 -0.0234565 2.3191866 0.0072394 0.0266930 0.0087785 2.4541835 29 N 2.4184667 -0.0587316 0.1158147 -0.0234565 2.3191866 0.0072394 0.0266930 0.0087785 2.4541835 30 N 2.4184667 -0.0587316 -0.1158147 -0.0234565 2.3191866 -0.0072394 -0.0266930 -0.0087785 2.4541835 31 N 2.4184667 0.0587316 0.1158147 0.0234565 2.3191866 -0.0072394 0.0266930 -0.0087785 2.4541835 32 N 2.4184667 0.0587316 -0.1158147 0.0234565 2.3191866 0.0072394 -0.0266930 0.0087785 2.4541835 33 O -1.3669178 -0.2370425 -0.1837138 -0.2039170 -1.7481594 -0.4106192 -0.1347183 -0.3986284 -1.6477073 34 O -1.3669178 -0.2370425 0.1837138 -0.2039170 -1.7481594 0.4106192 0.1347183 0.3986284 -1.6477073 35 O -1.5031891 0.2520749 0.4592298 0.2571694 -1.5148410 -0.3984151 0.4295368 -0.3834286 -1.9807781 36 O -1.5031891 0.2520749 -0.4592298 0.2571694 -1.5148410 0.3984151 -0.4295368 0.3834286 -1.9807781 37 O -1.7932754 0.4036029 -0.3835180 0.4158827 -1.6836891 0.3761940 -0.4026595 0.4218411 -1.4933382 38 O -1.7932754 0.4036029 0.3835180 0.4158827 -1.6836891 -0.3761940 0.4026595 -0.4218411 -1.4933382 39 O -2.0060594 -0.4309928 -0.3142835 -0.4206392 -1.5204264 -0.1242013 -0.3047647 -0.0784081 -1.4232295 40 O -2.0060594 -0.4309928 0.3142835 -0.4206392 -1.5204264 0.1242013 0.3047647 0.0784081 -1.4232295 41 O -2.0060594 0.4309928 0.3142835 0.4206392 -1.5204264 -0.1242013 0.3047647 -0.0784081 -1.4232295 42 O -2.0060594 0.4309928 -0.3142835 0.4206392 -1.5204264 0.1242013 -0.3047647 0.0784081 -1.4232295 43 O -1.7932754 -0.4036029 -0.3835180 -0.4158827 -1.6836891 -0.3761940 -0.4026595 -0.4218411 -1.4933382 44 O -1.7932754 -0.4036029 0.3835180 -0.4158827 -1.6836891 0.3761940 0.4026595 0.4218411 -1.4933382 45 O -1.5031891 -0.2520749 0.4592298 -0.2571694 -1.5148410 0.3984151 0.4295368 0.3834286 -1.9807781 46 O -1.5031891 -0.2520749 -0.4592298 -0.2571694 -1.5148410 -0.3984151 -0.4295368 -0.3834286 -1.9807781 47 O -1.3669178 0.2370425 -0.1837138 0.2039170 -1.7481594 0.4106192 -0.1347183 0.3986284 -1.6477073 48 O -1.3669178 0.2370425 0.1837138 0.2039170 -1.7481594 -0.4106192 0.1347183 -0.3986284 -1.6477073 49 O -1.3669178 0.2370425 -0.1837138 0.2039170 -1.7481594 0.4106192 -0.1347183 0.3986284 -1.6477073 50 O -1.3669178 0.2370425 0.1837138 0.2039170 -1.7481594 -0.4106192 0.1347183 -0.3986284 -1.6477073 51 O -1.5031891 -0.2520749 -0.4592298 -0.2571694 -1.5148410 -0.3984151 -0.4295368 -0.3834286 -1.9807781 52 O -1.5031891 -0.2520749 0.4592298 -0.2571694 -1.5148410 0.3984151 0.4295368 0.3834286 -1.9807781 53 O -1.7932754 -0.4036029 0.3835180 -0.4158827 -1.6836891 0.3761940 0.4026595 0.4218411 -1.4933382 54 O -1.7932754 -0.4036029 -0.3835180 -0.4158827 -1.6836891 -0.3761940 -0.4026595 -0.4218411 -1.4933382 55 O -2.0060594 0.4309928 -0.3142835 0.4206392 -1.5204264 0.1242013 -0.3047647 0.0784081 -1.4232295 56 O -2.0060594 0.4309928 0.3142835 0.4206392 -1.5204264 -0.1242013 0.3047647 -0.0784081 -1.4232295 57 O -2.0060594 -0.4309928 -0.3142835 -0.4206392 -1.5204264 -0.1242013 -0.3047647 -0.0784081 -1.4232295 58 O -2.0060594 -0.4309928 0.3142835 -0.4206392 -1.5204264 0.1242013 0.3047647 0.0784081 -1.4232295 59 O -1.7932754 0.4036029 0.3835180 0.4158827 -1.6836891 -0.3761940 0.4026595 -0.4218411 -1.4933382 60 O -1.7932754 0.4036029 -0.3835180 0.4158827 -1.6836891 0.3761940 -0.4026595 0.4218411 -1.4933382 61 O -1.5031891 0.2520749 -0.4592298 0.2571694 -1.5148410 0.3984151 -0.4295368 0.3834286 -1.9807781 62 O -1.5031891 0.2520749 0.4592298 0.2571694 -1.5148410 -0.3984151 0.4295368 -0.3834286 -1.9807781 63 O -1.3669178 -0.2370425 -0.1837138 -0.2039170 -1.7481594 -0.4106192 -0.1347183 -0.3986284 -1.6477073 64 O -1.3669178 -0.2370425 0.1837138 -0.2039170 -1.7481594 0.4106192 0.1347183 0.3986284 -1.6477073 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 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: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 234 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 234 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 16), data: (524, 32) @ (32, 16) |-- (274, 258), data: True |-- (250, 234), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 16), data: (524, 32) @ (32, 16) |-- (274, 258), data: True |-- (250, 234), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 960 - Time: 1.357 Solver_block: 200 / 960 - Time: 1.211 Solver_block: 300 / 960 - Time: 1.188 Solver_block: 400 / 960 - Time: 1.223 Solver_block: 500 / 960 - Time: 1.191 Solver_block: 600 / 960 - Time: 1.215 Solver_block: 700 / 960 - Time: 1.196 Solver_block: 800 / 960 - Time: 1.209 Solver_block: 900 / 960 - Time: 1.189 Solver_block: 960 / 960 - Time: 0.862 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 12.161 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 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: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 238 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 234 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 234 eigenvectors found. (2) Block: 524 / 524 (2) 258 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 54 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4680), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 14), data: (560, 22) @ (22, 14) |-- (60, 54), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 16), data: (524, 32) @ (32, 16) |-- (274, 258), data: True |-- (250, 234), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 16), data: (524, 32) @ (32, 16) |-- (274, 258), data: True |-- (250, 234), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 258), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 03:37:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:37:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.511643690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.818593529999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.704785760000000 Atomic positions (fractional): 1 Cs 0.38062405844888 0.94114726747879 0.89060366413842 132.905 2 Cs 0.88062405844888 0.94114726747879 0.60939633586158 132.905 3 Cs 0.95380465224464 0.89205529437277 0.15367050340547 132.905 4 Cs 0.45380465224464 0.89205529437277 0.34632949659453 132.905 5 Cs 0.25058339952247 0.81606400738191 0.61168092201084 132.905 6 Cs 0.75058339952247 0.81606400738191 0.88831907798916 132.905 7 Cs 0.25058339952247 0.68393599261809 0.11168092201084 132.905 8 Cs 0.75058339952247 0.68393599261809 0.38831907798916 132.905 9 Cs 0.45380465224464 0.60794470562723 0.84632949659454 132.905 10 Cs 0.95380465224464 0.60794470562723 0.65367050340546 132.905 11 Cs 0.88062405844888 0.55885273252121 0.10939633586158 132.905 12 Cs 0.38062405844888 0.55885273252121 0.39060366413842 132.905 13 Cs 0.61937594155112 0.44114726747879 0.60939633586158 132.905 14 Cs 0.11937594155112 0.44114726747879 0.89060366413842 132.905 15 Cs 0.04619534775536 0.39205529437277 0.34632949659453 132.905 16 Cs 0.54619534775536 0.39205529437277 0.15367050340547 132.905 17 Cs 0.24941660047753 0.31606400738191 0.61168092201084 132.905 18 Cs 0.74941660047753 0.31606400738191 0.88831907798916 132.905 19 Cs 0.24941660047753 0.18393599261809 0.11168092201084 132.905 20 Cs 0.74941660047753 0.18393599261809 0.38831907798916 132.905 21 Cs 0.54619534775536 0.10794470562723 0.65367050340546 132.905 22 Cs 0.04619534775536 0.10794470562723 0.84632949659454 132.905 23 Cs 0.61937594155112 0.05885273252121 0.10939633586158 132.905 24 Cs 0.11937594155112 0.05885273252121 0.39060366413842 132.905 25 N 0.58995183447488 0.77983305363635 0.61667983507032 14.007 26 N 0.08995183447488 0.77983305363635 0.88332016492968 14.007 27 N 0.58995183447488 0.72016694636365 0.11667983507032 14.007 28 N 0.08995183447488 0.72016694636365 0.38332016492968 14.007 29 N 0.91004816552512 0.27983305363634 0.61667983507032 14.007 30 N 0.41004816552512 0.27983305363634 0.88332016492968 14.007 31 N 0.91004816552512 0.22016694636365 0.11667983507032 14.007 32 N 0.41004816552512 0.22016694636365 0.38332016492968 14.007 33 O 0.12905092221098 0.86928822541259 0.96030176510547 15.999 34 O 0.62905092221098 0.86928822541259 0.53969823489453 15.999 35 O 0.52984625892235 0.83607405599546 0.70908477549974 15.999 36 O 0.02984625892234 0.83607405599546 0.79091522450026 15.999 37 O 0.50603163259818 0.80129013073511 0.06238817428326 15.999 38 O 0.00603163259818 0.80129013073511 0.43761182571674 15.999 39 O 0.69576583625960 0.78696398456843 0.15530009746700 15.999 40 O 0.19576583625960 0.78696398456843 0.34469990253300 15.999 41 O 0.19576583625960 0.71303601543157 0.84469990253300 15.999 42 O 0.69576583625960 0.71303601543157 0.65530009746700 15.999 43 O 0.50603163259818 0.69870986926489 0.56238817428327 15.999 44 O 0.00603163259818 0.69870986926489 0.93761182571673 15.999 45 O 0.52984625892235 0.66392594400454 0.20908477549974 15.999 46 O 0.02984625892234 0.66392594400454 0.29091522450026 15.999 47 O 0.12905092221098 0.63071177458741 0.46030176510547 15.999 48 O 0.62905092221098 0.63071177458741 0.03969823489453 15.999 49 O 0.87094907778902 0.36928822541260 0.53969823489453 15.999 50 O 0.37094907778902 0.36928822541260 0.96030176510547 15.999 51 O 0.97015374107765 0.33607405599546 0.70908477549974 15.999 52 O 0.47015374107766 0.33607405599546 0.79091522450026 15.999 53 O 0.99396836740182 0.30129013073511 0.06238817428326 15.999 54 O 0.49396836740182 0.30129013073511 0.43761182571674 15.999 55 O 0.30423416374040 0.28696398456843 0.34469990253300 15.999 56 O 0.80423416374040 0.28696398456843 0.15530009746700 15.999 57 O 0.30423416374040 0.21303601543157 0.84469990253300 15.999 58 O 0.80423416374040 0.21303601543157 0.65530009746700 15.999 59 O 0.99396836740182 0.19870986926489 0.56238817428327 15.999 60 O 0.49396836740182 0.19870986926489 0.93761182571673 15.999 61 O 0.97015374107765 0.16392594400454 0.20908477549974 15.999 62 O 0.47015374107766 0.16392594400454 0.29091522450026 15.999 63 O 0.87094907778902 0.13071177458740 0.03969823489453 15.999 64 O 0.37094907778902 0.13071177458740 0.46030176510547 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.023287379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.818593529999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.704785760000000 Atomic positions (fractional): 1 Cs 0.19031202922444 0.94114726747879 0.89060366413842 132.905 > 1 2 Cs 0.69031202922444 0.94114726747879 0.89060366413842 132.905 > 1 3 Cs 0.44031202922444 0.94114726747879 0.60939633586158 132.905 > 3 4 Cs 0.94031202922444 0.94114726747879 0.60939633586158 132.905 > 3 5 Cs 0.47690232612232 0.89205529437277 0.15367050340547 132.905 > 5 6 Cs 0.97690232612232 0.89205529437277 0.15367050340547 132.905 > 5 7 Cs 0.22690232612232 0.89205529437277 0.34632949659453 132.905 > 7 8 Cs 0.72690232612232 0.89205529437277 0.34632949659453 132.905 > 7 9 Cs 0.12529169976124 0.81606400738191 0.61168092201084 132.905 > 9 10 Cs 0.62529169976124 0.81606400738191 0.61168092201084 132.905 > 9 11 Cs 0.37529169976124 0.81606400738191 0.88831907798916 132.905 > 11 12 Cs 0.87529169976124 0.81606400738191 0.88831907798916 132.905 > 11 13 Cs 0.12529169976124 0.68393599261809 0.11168092201084 132.905 > 13 14 Cs 0.62529169976124 0.68393599261809 0.11168092201084 132.905 > 13 15 Cs 0.37529169976124 0.68393599261809 0.38831907798916 132.905 > 15 16 Cs 0.87529169976124 0.68393599261809 0.38831907798916 132.905 > 15 17 Cs 0.22690232612232 0.60794470562723 0.84632949659454 132.905 > 17 18 Cs 0.72690232612232 0.60794470562723 0.84632949659454 132.905 > 17 19 Cs 0.47690232612232 0.60794470562723 0.65367050340546 132.905 > 19 20 Cs 0.97690232612232 0.60794470562723 0.65367050340546 132.905 > 19 21 Cs 0.44031202922444 0.55885273252121 0.10939633586158 132.905 > 21 22 Cs 0.94031202922444 0.55885273252121 0.10939633586158 132.905 > 21 23 Cs 0.19031202922444 0.55885273252121 0.39060366413842 132.905 > 23 24 Cs 0.69031202922444 0.55885273252121 0.39060366413842 132.905 > 23 25 Cs 0.30968797077556 0.44114726747879 0.60939633586158 132.905 > 25 26 Cs 0.80968797077556 0.44114726747879 0.60939633586158 132.905 > 25 27 Cs 0.05968797077556 0.44114726747879 0.89060366413842 132.905 > 27 28 Cs 0.55968797077556 0.44114726747879 0.89060366413842 132.905 > 27 29 Cs 0.02309767387768 0.39205529437277 0.34632949659453 132.905 > 29 30 Cs 0.52309767387768 0.39205529437277 0.34632949659453 132.905 > 29 31 Cs 0.27309767387768 0.39205529437277 0.15367050340547 132.905 > 31 32 Cs 0.77309767387768 0.39205529437277 0.15367050340547 132.905 > 31 33 Cs 0.12470830023876 0.31606400738191 0.61168092201084 132.905 > 33 34 Cs 0.62470830023876 0.31606400738191 0.61168092201084 132.905 > 33 35 Cs 0.37470830023876 0.31606400738191 0.88831907798916 132.905 > 35 36 Cs 0.87470830023876 0.31606400738191 0.88831907798916 132.905 > 35 37 Cs 0.12470830023876 0.18393599261809 0.11168092201084 132.905 > 37 38 Cs 0.62470830023876 0.18393599261809 0.11168092201084 132.905 > 37 39 Cs 0.37470830023876 0.18393599261809 0.38831907798916 132.905 > 39 40 Cs 0.87470830023876 0.18393599261809 0.38831907798916 132.905 > 39 41 Cs 0.27309767387768 0.10794470562723 0.65367050340546 132.905 > 41 42 Cs 0.77309767387768 0.10794470562723 0.65367050340546 132.905 > 41 43 Cs 0.02309767387768 0.10794470562723 0.84632949659454 132.905 > 43 44 Cs 0.52309767387768 0.10794470562723 0.84632949659454 132.905 > 43 45 Cs 0.30968797077556 0.05885273252121 0.10939633586158 132.905 > 45 46 Cs 0.80968797077556 0.05885273252121 0.10939633586158 132.905 > 45 47 Cs 0.05968797077556 0.05885273252121 0.39060366413842 132.905 > 47 48 Cs 0.55968797077556 0.05885273252121 0.39060366413842 132.905 > 47 49 N 0.29497591723744 0.77983305363635 0.61667983507032 14.007 > 49 50 N 0.79497591723744 0.77983305363635 0.61667983507032 14.007 > 49 51 N 0.04497591723744 0.77983305363635 0.88332016492968 14.007 > 51 52 N 0.54497591723744 0.77983305363635 0.88332016492968 14.007 > 51 53 N 0.29497591723744 0.72016694636365 0.11667983507032 14.007 > 53 54 N 0.79497591723744 0.72016694636365 0.11667983507032 14.007 > 53 55 N 0.04497591723744 0.72016694636365 0.38332016492968 14.007 > 55 56 N 0.54497591723744 0.72016694636365 0.38332016492968 14.007 > 55 57 N 0.45502408276256 0.27983305363634 0.61667983507032 14.007 > 57 58 N 0.95502408276256 0.27983305363634 0.61667983507032 14.007 > 57 59 N 0.20502408276256 0.27983305363634 0.88332016492968 14.007 > 59 60 N 0.70502408276256 0.27983305363634 0.88332016492968 14.007 > 59 61 N 0.45502408276256 0.22016694636365 0.11667983507032 14.007 > 61 62 N 0.95502408276256 0.22016694636365 0.11667983507032 14.007 > 61 63 N 0.20502408276256 0.22016694636365 0.38332016492968 14.007 > 63 64 N 0.70502408276256 0.22016694636365 0.38332016492968 14.007 > 63 65 O 0.06452546110549 0.86928822541259 0.96030176510547 15.999 > 65 66 O 0.56452546110549 0.86928822541259 0.96030176510547 15.999 > 65 67 O 0.31452546110549 0.86928822541259 0.53969823489453 15.999 > 67 68 O 0.81452546110549 0.86928822541259 0.53969823489453 15.999 > 67 69 O 0.26492312946117 0.83607405599546 0.70908477549974 15.999 > 69 70 O 0.76492312946117 0.83607405599546 0.70908477549974 15.999 > 69 71 O 0.01492312946117 0.83607405599546 0.79091522450026 15.999 > 71 72 O 0.51492312946117 0.83607405599546 0.79091522450026 15.999 > 71 73 O 0.25301581629909 0.80129013073511 0.06238817428326 15.999 > 73 74 O 0.75301581629909 0.80129013073511 0.06238817428326 15.999 > 73 75 O 0.00301581629909 0.80129013073511 0.43761182571674 15.999 > 75 76 O 0.50301581629909 0.80129013073511 0.43761182571674 15.999 > 75 77 O 0.34788291812980 0.78696398456843 0.15530009746700 15.999 > 77 78 O 0.84788291812980 0.78696398456843 0.15530009746700 15.999 > 77 79 O 0.09788291812980 0.78696398456843 0.34469990253300 15.999 > 79 80 O 0.59788291812980 0.78696398456843 0.34469990253300 15.999 > 79 81 O 0.09788291812980 0.71303601543157 0.84469990253300 15.999 > 81 82 O 0.59788291812980 0.71303601543157 0.84469990253300 15.999 > 81 83 O 0.34788291812980 0.71303601543157 0.65530009746700 15.999 > 83 84 O 0.84788291812980 0.71303601543157 0.65530009746700 15.999 > 83 85 O 0.25301581629909 0.69870986926489 0.56238817428327 15.999 > 85 86 O 0.75301581629909 0.69870986926489 0.56238817428327 15.999 > 85 87 O 0.00301581629909 0.69870986926489 0.93761182571673 15.999 > 87 88 O 0.50301581629909 0.69870986926489 0.93761182571673 15.999 > 87 89 O 0.26492312946117 0.66392594400454 0.20908477549974 15.999 > 89 90 O 0.76492312946117 0.66392594400454 0.20908477549974 15.999 > 89 91 O 0.01492312946117 0.66392594400454 0.29091522450026 15.999 > 91 92 O 0.51492312946117 0.66392594400454 0.29091522450026 15.999 > 91 93 O 0.06452546110549 0.63071177458741 0.46030176510547 15.999 > 93 94 O 0.56452546110549 0.63071177458741 0.46030176510547 15.999 > 93 95 O 0.31452546110549 0.63071177458741 0.03969823489453 15.999 > 95 96 O 0.81452546110549 0.63071177458741 0.03969823489453 15.999 > 95 97 O 0.43547453889451 0.36928822541260 0.53969823489453 15.999 > 97 98 O 0.93547453889451 0.36928822541260 0.53969823489453 15.999 > 97 99 O 0.18547453889451 0.36928822541260 0.96030176510547 15.999 > 99 100 O 0.68547453889451 0.36928822541260 0.96030176510547 15.999 > 99 101 O 0.48507687053883 0.33607405599546 0.70908477549974 15.999 > 101 102 O 0.98507687053883 0.33607405599546 0.70908477549974 15.999 > 101 103 O 0.23507687053883 0.33607405599546 0.79091522450026 15.999 > 103 104 O 0.73507687053883 0.33607405599546 0.79091522450026 15.999 > 103 105 O 0.49698418370091 0.30129013073511 0.06238817428326 15.999 > 105 106 O 0.99698418370091 0.30129013073511 0.06238817428326 15.999 > 105 107 O 0.24698418370091 0.30129013073511 0.43761182571674 15.999 > 107 108 O 0.74698418370091 0.30129013073511 0.43761182571674 15.999 > 107 109 O 0.15211708187020 0.28696398456843 0.34469990253300 15.999 > 109 110 O 0.65211708187020 0.28696398456843 0.34469990253300 15.999 > 109 111 O 0.40211708187020 0.28696398456843 0.15530009746700 15.999 > 111 112 O 0.90211708187020 0.28696398456843 0.15530009746700 15.999 > 111 113 O 0.15211708187020 0.21303601543157 0.84469990253300 15.999 > 113 114 O 0.65211708187020 0.21303601543157 0.84469990253300 15.999 > 113 115 O 0.40211708187020 0.21303601543157 0.65530009746700 15.999 > 115 116 O 0.90211708187020 0.21303601543157 0.65530009746700 15.999 > 115 117 O 0.49698418370091 0.19870986926489 0.56238817428327 15.999 > 117 118 O 0.99698418370091 0.19870986926489 0.56238817428327 15.999 > 117 119 O 0.24698418370091 0.19870986926489 0.93761182571673 15.999 > 119 120 O 0.74698418370091 0.19870986926489 0.93761182571673 15.999 > 119 121 O 0.48507687053883 0.16392594400454 0.20908477549974 15.999 > 121 122 O 0.98507687053883 0.16392594400454 0.20908477549974 15.999 > 121 123 O 0.23507687053883 0.16392594400454 0.29091522450026 15.999 > 123 124 O 0.73507687053883 0.16392594400454 0.29091522450026 15.999 > 123 125 O 0.43547453889451 0.13071177458740 0.03969823489453 15.999 > 125 126 O 0.93547453889451 0.13071177458740 0.03969823489453 15.999 > 125 127 O 0.18547453889451 0.13071177458740 0.46030176510547 15.999 > 127 128 O 0.68547453889451 0.13071177458740 0.46030176510547 15.999 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.0906231 0.0000000 0.0000000 0.0000000 3.0205769 0.0000000 0.0000000 0.0000000 3.0610448 -------------------------- Born effective charges -------------------------- 1 Cs 1.4471194 0.0400256 -0.0422088 0.0383269 1.6605783 -0.0377300 -0.0652158 -0.0336901 1.1595252 2 Cs 1.4471194 0.0400256 0.0422088 0.0383269 1.6605783 0.0377300 0.0652158 0.0336901 1.1595252 3 Cs 1.2141883 -0.0595008 -0.0339188 -0.0489875 1.6052789 -0.0872649 -0.0344200 -0.0887413 1.3213811 4 Cs 1.2141883 -0.0595008 0.0339188 -0.0489875 1.6052789 0.0872649 0.0344200 0.0887413 1.3213811 5 Cs 1.5896673 0.0375327 0.0322445 0.0516169 0.8820723 0.0559822 0.0366292 0.0749592 1.6099633 6 Cs 1.5896673 0.0375327 -0.0322445 0.0516169 0.8820723 -0.0559822 -0.0366292 -0.0749592 1.6099633 7 Cs 1.5896673 -0.0375327 0.0322445 -0.0516169 0.8820723 -0.0559822 0.0366292 -0.0749592 1.6099633 8 Cs 1.5896673 -0.0375327 -0.0322445 -0.0516169 0.8820723 0.0559822 -0.0366292 0.0749592 1.6099633 9 Cs 1.2141883 0.0595008 0.0339188 0.0489875 1.6052789 -0.0872649 0.0344200 -0.0887413 1.3213811 10 Cs 1.2141883 0.0595008 -0.0339188 0.0489875 1.6052789 0.0872649 -0.0344200 0.0887413 1.3213811 11 Cs 1.4471194 -0.0400256 0.0422088 -0.0383269 1.6605783 -0.0377300 0.0652158 -0.0336901 1.1595252 12 Cs 1.4471194 -0.0400256 -0.0422088 -0.0383269 1.6605783 0.0377300 -0.0652158 0.0336901 1.1595252 13 Cs 1.4471194 -0.0400256 -0.0422088 -0.0383269 1.6605783 0.0377300 -0.0652158 0.0336901 1.1595252 14 Cs 1.4471194 -0.0400256 0.0422088 -0.0383269 1.6605783 -0.0377300 0.0652158 -0.0336901 1.1595252 15 Cs 1.2141883 0.0595008 -0.0339188 0.0489875 1.6052789 0.0872649 -0.0344200 0.0887413 1.3213811 16 Cs 1.2141883 0.0595008 0.0339188 0.0489875 1.6052789 -0.0872649 0.0344200 -0.0887413 1.3213811 17 Cs 1.5896673 -0.0375327 -0.0322445 -0.0516169 0.8820723 0.0559822 -0.0366292 0.0749592 1.6099633 18 Cs 1.5896673 -0.0375327 0.0322445 -0.0516169 0.8820723 -0.0559822 0.0366292 -0.0749592 1.6099633 19 Cs 1.5896673 0.0375327 -0.0322445 0.0516169 0.8820723 -0.0559822 -0.0366292 -0.0749592 1.6099633 20 Cs 1.5896673 0.0375327 0.0322445 0.0516169 0.8820723 0.0559822 0.0366292 0.0749592 1.6099633 21 Cs 1.2141883 -0.0595008 0.0339188 -0.0489875 1.6052789 0.0872649 0.0344200 0.0887413 1.3213811 22 Cs 1.2141883 -0.0595008 -0.0339188 -0.0489875 1.6052789 -0.0872649 -0.0344200 -0.0887413 1.3213811 23 Cs 1.4471194 0.0400256 -0.0422088 0.0383269 1.6605783 -0.0377300 -0.0652158 -0.0336901 1.1595252 24 Cs 1.4471194 0.0400256 0.0422088 0.0383269 1.6605783 0.0377300 0.0652158 0.0336901 1.1595252 25 N 2.4184667 0.0587316 -0.1158147 0.0234565 2.3191866 0.0072394 -0.0266930 0.0087785 2.4541835 26 N 2.4184667 0.0587316 0.1158147 0.0234565 2.3191866 -0.0072394 0.0266930 -0.0087785 2.4541835 27 N 2.4184667 -0.0587316 -0.1158147 -0.0234565 2.3191866 -0.0072394 -0.0266930 -0.0087785 2.4541835 28 N 2.4184667 -0.0587316 0.1158147 -0.0234565 2.3191866 0.0072394 0.0266930 0.0087785 2.4541835 29 N 2.4184667 -0.0587316 0.1158147 -0.0234565 2.3191866 0.0072394 0.0266930 0.0087785 2.4541835 30 N 2.4184667 -0.0587316 -0.1158147 -0.0234565 2.3191866 -0.0072394 -0.0266930 -0.0087785 2.4541835 31 N 2.4184667 0.0587316 0.1158147 0.0234565 2.3191866 -0.0072394 0.0266930 -0.0087785 2.4541835 32 N 2.4184667 0.0587316 -0.1158147 0.0234565 2.3191866 0.0072394 -0.0266930 0.0087785 2.4541835 33 O -1.3669178 -0.2370425 -0.1837138 -0.2039170 -1.7481594 -0.4106192 -0.1347183 -0.3986284 -1.6477073 34 O -1.3669178 -0.2370425 0.1837138 -0.2039170 -1.7481594 0.4106192 0.1347183 0.3986284 -1.6477073 35 O -1.5031891 0.2520749 0.4592298 0.2571694 -1.5148410 -0.3984151 0.4295368 -0.3834286 -1.9807781 36 O -1.5031891 0.2520749 -0.4592298 0.2571694 -1.5148410 0.3984151 -0.4295368 0.3834286 -1.9807781 37 O -1.7932754 0.4036029 -0.3835180 0.4158827 -1.6836891 0.3761940 -0.4026595 0.4218411 -1.4933382 38 O -1.7932754 0.4036029 0.3835180 0.4158827 -1.6836891 -0.3761940 0.4026595 -0.4218411 -1.4933382 39 O -2.0060594 -0.4309928 -0.3142835 -0.4206392 -1.5204264 -0.1242013 -0.3047647 -0.0784081 -1.4232295 40 O -2.0060594 -0.4309928 0.3142835 -0.4206392 -1.5204264 0.1242013 0.3047647 0.0784081 -1.4232295 41 O -2.0060594 0.4309928 0.3142835 0.4206392 -1.5204264 -0.1242013 0.3047647 -0.0784081 -1.4232295 42 O -2.0060594 0.4309928 -0.3142835 0.4206392 -1.5204264 0.1242013 -0.3047647 0.0784081 -1.4232295 43 O -1.7932754 -0.4036029 -0.3835180 -0.4158827 -1.6836891 -0.3761940 -0.4026595 -0.4218411 -1.4933382 44 O -1.7932754 -0.4036029 0.3835180 -0.4158827 -1.6836891 0.3761940 0.4026595 0.4218411 -1.4933382 45 O -1.5031891 -0.2520749 0.4592298 -0.2571694 -1.5148410 0.3984151 0.4295368 0.3834286 -1.9807781 46 O -1.5031891 -0.2520749 -0.4592298 -0.2571694 -1.5148410 -0.3984151 -0.4295368 -0.3834286 -1.9807781 47 O -1.3669178 0.2370425 -0.1837138 0.2039170 -1.7481594 0.4106192 -0.1347183 0.3986284 -1.6477073 48 O -1.3669178 0.2370425 0.1837138 0.2039170 -1.7481594 -0.4106192 0.1347183 -0.3986284 -1.6477073 49 O -1.3669178 0.2370425 -0.1837138 0.2039170 -1.7481594 0.4106192 -0.1347183 0.3986284 -1.6477073 50 O -1.3669178 0.2370425 0.1837138 0.2039170 -1.7481594 -0.4106192 0.1347183 -0.3986284 -1.6477073 51 O -1.5031891 -0.2520749 -0.4592298 -0.2571694 -1.5148410 -0.3984151 -0.4295368 -0.3834286 -1.9807781 52 O -1.5031891 -0.2520749 0.4592298 -0.2571694 -1.5148410 0.3984151 0.4295368 0.3834286 -1.9807781 53 O -1.7932754 -0.4036029 0.3835180 -0.4158827 -1.6836891 0.3761940 0.4026595 0.4218411 -1.4933382 54 O -1.7932754 -0.4036029 -0.3835180 -0.4158827 -1.6836891 -0.3761940 -0.4026595 -0.4218411 -1.4933382 55 O -2.0060594 0.4309928 -0.3142835 0.4206392 -1.5204264 0.1242013 -0.3047647 0.0784081 -1.4232295 56 O -2.0060594 0.4309928 0.3142835 0.4206392 -1.5204264 -0.1242013 0.3047647 -0.0784081 -1.4232295 57 O -2.0060594 -0.4309928 -0.3142835 -0.4206392 -1.5204264 -0.1242013 -0.3047647 -0.0784081 -1.4232295 58 O -2.0060594 -0.4309928 0.3142835 -0.4206392 -1.5204264 0.1242013 0.3047647 0.0784081 -1.4232295 59 O -1.7932754 0.4036029 0.3835180 0.4158827 -1.6836891 -0.3761940 0.4026595 -0.4218411 -1.4933382 60 O -1.7932754 0.4036029 -0.3835180 0.4158827 -1.6836891 0.3761940 -0.4026595 0.4218411 -1.4933382 61 O -1.5031891 0.2520749 -0.4592298 0.2571694 -1.5148410 0.3984151 -0.4295368 0.3834286 -1.9807781 62 O -1.5031891 0.2520749 0.4592298 0.2571694 -1.5148410 -0.3984151 0.4295368 -0.3834286 -1.9807781 63 O -1.3669178 -0.2370425 -0.1837138 -0.2039170 -1.7481594 -0.4106192 -0.1347183 -0.3986284 -1.6477073 64 O -1.3669178 -0.2370425 0.1837138 -0.2039170 -1.7481594 0.4106192 0.1347183 0.3986284 -1.6477073 ---------------------------------------------------------------------------- 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[ 5, 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 77, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) 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 2026-01-09 03:38:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:38:26]------------------------- 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 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.511643690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.818593529999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.704785760000000 Atomic positions (fractional): 1 Cs 0.38062405844888 0.94114726747879 0.89060366413842 132.905 2 Cs 0.88062405844888 0.94114726747879 0.60939633586158 132.905 3 Cs 0.95380465224464 0.89205529437277 0.15367050340547 132.905 4 Cs 0.45380465224464 0.89205529437277 0.34632949659453 132.905 5 Cs 0.25058339952247 0.81606400738191 0.61168092201084 132.905 6 Cs 0.75058339952247 0.81606400738191 0.88831907798916 132.905 7 Cs 0.25058339952247 0.68393599261809 0.11168092201084 132.905 8 Cs 0.75058339952247 0.68393599261809 0.38831907798916 132.905 9 Cs 0.45380465224464 0.60794470562723 0.84632949659454 132.905 10 Cs 0.95380465224464 0.60794470562723 0.65367050340546 132.905 11 Cs 0.88062405844888 0.55885273252121 0.10939633586158 132.905 12 Cs 0.38062405844888 0.55885273252121 0.39060366413842 132.905 13 Cs 0.61937594155112 0.44114726747879 0.60939633586158 132.905 14 Cs 0.11937594155112 0.44114726747879 0.89060366413842 132.905 15 Cs 0.04619534775536 0.39205529437277 0.34632949659453 132.905 16 Cs 0.54619534775536 0.39205529437277 0.15367050340547 132.905 17 Cs 0.24941660047753 0.31606400738191 0.61168092201084 132.905 18 Cs 0.74941660047753 0.31606400738191 0.88831907798916 132.905 19 Cs 0.24941660047753 0.18393599261809 0.11168092201084 132.905 20 Cs 0.74941660047753 0.18393599261809 0.38831907798916 132.905 21 Cs 0.54619534775536 0.10794470562723 0.65367050340546 132.905 22 Cs 0.04619534775536 0.10794470562723 0.84632949659454 132.905 23 Cs 0.61937594155112 0.05885273252121 0.10939633586158 132.905 24 Cs 0.11937594155112 0.05885273252121 0.39060366413842 132.905 25 N 0.58995183447488 0.77983305363635 0.61667983507032 14.007 26 N 0.08995183447488 0.77983305363635 0.88332016492968 14.007 27 N 0.58995183447488 0.72016694636365 0.11667983507032 14.007 28 N 0.08995183447488 0.72016694636365 0.38332016492968 14.007 29 N 0.91004816552512 0.27983305363634 0.61667983507032 14.007 30 N 0.41004816552512 0.27983305363634 0.88332016492968 14.007 31 N 0.91004816552512 0.22016694636365 0.11667983507032 14.007 32 N 0.41004816552512 0.22016694636365 0.38332016492968 14.007 33 O 0.12905092221098 0.86928822541259 0.96030176510547 15.999 34 O 0.62905092221098 0.86928822541259 0.53969823489453 15.999 35 O 0.52984625892235 0.83607405599546 0.70908477549974 15.999 36 O 0.02984625892234 0.83607405599546 0.79091522450026 15.999 37 O 0.50603163259818 0.80129013073511 0.06238817428326 15.999 38 O 0.00603163259818 0.80129013073511 0.43761182571674 15.999 39 O 0.69576583625960 0.78696398456843 0.15530009746700 15.999 40 O 0.19576583625960 0.78696398456843 0.34469990253300 15.999 41 O 0.19576583625960 0.71303601543157 0.84469990253300 15.999 42 O 0.69576583625960 0.71303601543157 0.65530009746700 15.999 43 O 0.50603163259818 0.69870986926489 0.56238817428327 15.999 44 O 0.00603163259818 0.69870986926489 0.93761182571673 15.999 45 O 0.52984625892235 0.66392594400454 0.20908477549974 15.999 46 O 0.02984625892234 0.66392594400454 0.29091522450026 15.999 47 O 0.12905092221098 0.63071177458741 0.46030176510547 15.999 48 O 0.62905092221098 0.63071177458741 0.03969823489453 15.999 49 O 0.87094907778902 0.36928822541260 0.53969823489453 15.999 50 O 0.37094907778902 0.36928822541260 0.96030176510547 15.999 51 O 0.97015374107765 0.33607405599546 0.70908477549974 15.999 52 O 0.47015374107766 0.33607405599546 0.79091522450026 15.999 53 O 0.99396836740182 0.30129013073511 0.06238817428326 15.999 54 O 0.49396836740182 0.30129013073511 0.43761182571674 15.999 55 O 0.30423416374040 0.28696398456843 0.34469990253300 15.999 56 O 0.80423416374040 0.28696398456843 0.15530009746700 15.999 57 O 0.30423416374040 0.21303601543157 0.84469990253300 15.999 58 O 0.80423416374040 0.21303601543157 0.65530009746700 15.999 59 O 0.99396836740182 0.19870986926489 0.56238817428327 15.999 60 O 0.49396836740182 0.19870986926489 0.93761182571673 15.999 61 O 0.97015374107765 0.16392594400454 0.20908477549974 15.999 62 O 0.47015374107766 0.16392594400454 0.29091522450026 15.999 63 O 0.87094907778902 0.13071177458740 0.03969823489453 15.999 64 O 0.37094907778902 0.13071177458740 0.46030176510547 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.023287379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.818593529999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.704785760000000 Atomic positions (fractional): 1 Cs 0.19031202922444 0.94114726747879 0.89060366413842 132.905 > 1 2 Cs 0.69031202922444 0.94114726747879 0.89060366413842 132.905 > 1 3 Cs 0.44031202922444 0.94114726747879 0.60939633586158 132.905 > 3 4 Cs 0.94031202922444 0.94114726747879 0.60939633586158 132.905 > 3 5 Cs 0.47690232612232 0.89205529437277 0.15367050340547 132.905 > 5 6 Cs 0.97690232612232 0.89205529437277 0.15367050340547 132.905 > 5 7 Cs 0.22690232612232 0.89205529437277 0.34632949659453 132.905 > 7 8 Cs 0.72690232612232 0.89205529437277 0.34632949659453 132.905 > 7 9 Cs 0.12529169976124 0.81606400738191 0.61168092201084 132.905 > 9 10 Cs 0.62529169976124 0.81606400738191 0.61168092201084 132.905 > 9 11 Cs 0.37529169976124 0.81606400738191 0.88831907798916 132.905 > 11 12 Cs 0.87529169976124 0.81606400738191 0.88831907798916 132.905 > 11 13 Cs 0.12529169976124 0.68393599261809 0.11168092201084 132.905 > 13 14 Cs 0.62529169976124 0.68393599261809 0.11168092201084 132.905 > 13 15 Cs 0.37529169976124 0.68393599261809 0.38831907798916 132.905 > 15 16 Cs 0.87529169976124 0.68393599261809 0.38831907798916 132.905 > 15 17 Cs 0.22690232612232 0.60794470562723 0.84632949659454 132.905 > 17 18 Cs 0.72690232612232 0.60794470562723 0.84632949659454 132.905 > 17 19 Cs 0.47690232612232 0.60794470562723 0.65367050340546 132.905 > 19 20 Cs 0.97690232612232 0.60794470562723 0.65367050340546 132.905 > 19 21 Cs 0.44031202922444 0.55885273252121 0.10939633586158 132.905 > 21 22 Cs 0.94031202922444 0.55885273252121 0.10939633586158 132.905 > 21 23 Cs 0.19031202922444 0.55885273252121 0.39060366413842 132.905 > 23 24 Cs 0.69031202922444 0.55885273252121 0.39060366413842 132.905 > 23 25 Cs 0.30968797077556 0.44114726747879 0.60939633586158 132.905 > 25 26 Cs 0.80968797077556 0.44114726747879 0.60939633586158 132.905 > 25 27 Cs 0.05968797077556 0.44114726747879 0.89060366413842 132.905 > 27 28 Cs 0.55968797077556 0.44114726747879 0.89060366413842 132.905 > 27 29 Cs 0.02309767387768 0.39205529437277 0.34632949659453 132.905 > 29 30 Cs 0.52309767387768 0.39205529437277 0.34632949659453 132.905 > 29 31 Cs 0.27309767387768 0.39205529437277 0.15367050340547 132.905 > 31 32 Cs 0.77309767387768 0.39205529437277 0.15367050340547 132.905 > 31 33 Cs 0.12470830023876 0.31606400738191 0.61168092201084 132.905 > 33 34 Cs 0.62470830023876 0.31606400738191 0.61168092201084 132.905 > 33 35 Cs 0.37470830023876 0.31606400738191 0.88831907798916 132.905 > 35 36 Cs 0.87470830023876 0.31606400738191 0.88831907798916 132.905 > 35 37 Cs 0.12470830023876 0.18393599261809 0.11168092201084 132.905 > 37 38 Cs 0.62470830023876 0.18393599261809 0.11168092201084 132.905 > 37 39 Cs 0.37470830023876 0.18393599261809 0.38831907798916 132.905 > 39 40 Cs 0.87470830023876 0.18393599261809 0.38831907798916 132.905 > 39 41 Cs 0.27309767387768 0.10794470562723 0.65367050340546 132.905 > 41 42 Cs 0.77309767387768 0.10794470562723 0.65367050340546 132.905 > 41 43 Cs 0.02309767387768 0.10794470562723 0.84632949659454 132.905 > 43 44 Cs 0.52309767387768 0.10794470562723 0.84632949659454 132.905 > 43 45 Cs 0.30968797077556 0.05885273252121 0.10939633586158 132.905 > 45 46 Cs 0.80968797077556 0.05885273252121 0.10939633586158 132.905 > 45 47 Cs 0.05968797077556 0.05885273252121 0.39060366413842 132.905 > 47 48 Cs 0.55968797077556 0.05885273252121 0.39060366413842 132.905 > 47 49 N 0.29497591723744 0.77983305363635 0.61667983507032 14.007 > 49 50 N 0.79497591723744 0.77983305363635 0.61667983507032 14.007 > 49 51 N 0.04497591723744 0.77983305363635 0.88332016492968 14.007 > 51 52 N 0.54497591723744 0.77983305363635 0.88332016492968 14.007 > 51 53 N 0.29497591723744 0.72016694636365 0.11667983507032 14.007 > 53 54 N 0.79497591723744 0.72016694636365 0.11667983507032 14.007 > 53 55 N 0.04497591723744 0.72016694636365 0.38332016492968 14.007 > 55 56 N 0.54497591723744 0.72016694636365 0.38332016492968 14.007 > 55 57 N 0.45502408276256 0.27983305363634 0.61667983507032 14.007 > 57 58 N 0.95502408276256 0.27983305363634 0.61667983507032 14.007 > 57 59 N 0.20502408276256 0.27983305363634 0.88332016492968 14.007 > 59 60 N 0.70502408276256 0.27983305363634 0.88332016492968 14.007 > 59 61 N 0.45502408276256 0.22016694636365 0.11667983507032 14.007 > 61 62 N 0.95502408276256 0.22016694636365 0.11667983507032 14.007 > 61 63 N 0.20502408276256 0.22016694636365 0.38332016492968 14.007 > 63 64 N 0.70502408276256 0.22016694636365 0.38332016492968 14.007 > 63 65 O 0.06452546110549 0.86928822541259 0.96030176510547 15.999 > 65 66 O 0.56452546110549 0.86928822541259 0.96030176510547 15.999 > 65 67 O 0.31452546110549 0.86928822541259 0.53969823489453 15.999 > 67 68 O 0.81452546110549 0.86928822541259 0.53969823489453 15.999 > 67 69 O 0.26492312946117 0.83607405599546 0.70908477549974 15.999 > 69 70 O 0.76492312946117 0.83607405599546 0.70908477549974 15.999 > 69 71 O 0.01492312946117 0.83607405599546 0.79091522450026 15.999 > 71 72 O 0.51492312946117 0.83607405599546 0.79091522450026 15.999 > 71 73 O 0.25301581629909 0.80129013073511 0.06238817428326 15.999 > 73 74 O 0.75301581629909 0.80129013073511 0.06238817428326 15.999 > 73 75 O 0.00301581629909 0.80129013073511 0.43761182571674 15.999 > 75 76 O 0.50301581629909 0.80129013073511 0.43761182571674 15.999 > 75 77 O 0.34788291812980 0.78696398456843 0.15530009746700 15.999 > 77 78 O 0.84788291812980 0.78696398456843 0.15530009746700 15.999 > 77 79 O 0.09788291812980 0.78696398456843 0.34469990253300 15.999 > 79 80 O 0.59788291812980 0.78696398456843 0.34469990253300 15.999 > 79 81 O 0.09788291812980 0.71303601543157 0.84469990253300 15.999 > 81 82 O 0.59788291812980 0.71303601543157 0.84469990253300 15.999 > 81 83 O 0.34788291812980 0.71303601543157 0.65530009746700 15.999 > 83 84 O 0.84788291812980 0.71303601543157 0.65530009746700 15.999 > 83 85 O 0.25301581629909 0.69870986926489 0.56238817428327 15.999 > 85 86 O 0.75301581629909 0.69870986926489 0.56238817428327 15.999 > 85 87 O 0.00301581629909 0.69870986926489 0.93761182571673 15.999 > 87 88 O 0.50301581629909 0.69870986926489 0.93761182571673 15.999 > 87 89 O 0.26492312946117 0.66392594400454 0.20908477549974 15.999 > 89 90 O 0.76492312946117 0.66392594400454 0.20908477549974 15.999 > 89 91 O 0.01492312946117 0.66392594400454 0.29091522450026 15.999 > 91 92 O 0.51492312946117 0.66392594400454 0.29091522450026 15.999 > 91 93 O 0.06452546110549 0.63071177458741 0.46030176510547 15.999 > 93 94 O 0.56452546110549 0.63071177458741 0.46030176510547 15.999 > 93 95 O 0.31452546110549 0.63071177458741 0.03969823489453 15.999 > 95 96 O 0.81452546110549 0.63071177458741 0.03969823489453 15.999 > 95 97 O 0.43547453889451 0.36928822541260 0.53969823489453 15.999 > 97 98 O 0.93547453889451 0.36928822541260 0.53969823489453 15.999 > 97 99 O 0.18547453889451 0.36928822541260 0.96030176510547 15.999 > 99 100 O 0.68547453889451 0.36928822541260 0.96030176510547 15.999 > 99 101 O 0.48507687053883 0.33607405599546 0.70908477549974 15.999 > 101 102 O 0.98507687053883 0.33607405599546 0.70908477549974 15.999 > 101 103 O 0.23507687053883 0.33607405599546 0.79091522450026 15.999 > 103 104 O 0.73507687053883 0.33607405599546 0.79091522450026 15.999 > 103 105 O 0.49698418370091 0.30129013073511 0.06238817428326 15.999 > 105 106 O 0.99698418370091 0.30129013073511 0.06238817428326 15.999 > 105 107 O 0.24698418370091 0.30129013073511 0.43761182571674 15.999 > 107 108 O 0.74698418370091 0.30129013073511 0.43761182571674 15.999 > 107 109 O 0.15211708187020 0.28696398456843 0.34469990253300 15.999 > 109 110 O 0.65211708187020 0.28696398456843 0.34469990253300 15.999 > 109 111 O 0.40211708187020 0.28696398456843 0.15530009746700 15.999 > 111 112 O 0.90211708187020 0.28696398456843 0.15530009746700 15.999 > 111 113 O 0.15211708187020 0.21303601543157 0.84469990253300 15.999 > 113 114 O 0.65211708187020 0.21303601543157 0.84469990253300 15.999 > 113 115 O 0.40211708187020 0.21303601543157 0.65530009746700 15.999 > 115 116 O 0.90211708187020 0.21303601543157 0.65530009746700 15.999 > 115 117 O 0.49698418370091 0.19870986926489 0.56238817428327 15.999 > 117 118 O 0.99698418370091 0.19870986926489 0.56238817428327 15.999 > 117 119 O 0.24698418370091 0.19870986926489 0.93761182571673 15.999 > 119 120 O 0.74698418370091 0.19870986926489 0.93761182571673 15.999 > 119 121 O 0.48507687053883 0.16392594400454 0.20908477549974 15.999 > 121 122 O 0.98507687053883 0.16392594400454 0.20908477549974 15.999 > 121 123 O 0.23507687053883 0.16392594400454 0.29091522450026 15.999 > 123 124 O 0.73507687053883 0.16392594400454 0.29091522450026 15.999 > 123 125 O 0.43547453889451 0.13071177458740 0.03969823489453 15.999 > 125 126 O 0.93547453889451 0.13071177458740 0.03969823489453 15.999 > 125 127 O 0.18547453889451 0.13071177458740 0.46030176510547 15.999 > 127 128 O 0.68547453889451 0.13071177458740 0.46030176510547 15.999 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.0906231 0.0000000 0.0000000 0.0000000 3.0205769 0.0000000 0.0000000 0.0000000 3.0610448 -------------------------- Born effective charges -------------------------- 1 Cs 1.4471194 0.0400256 -0.0422088 0.0383269 1.6605783 -0.0377300 -0.0652158 -0.0336901 1.1595252 2 Cs 1.4471194 0.0400256 0.0422088 0.0383269 1.6605783 0.0377300 0.0652158 0.0336901 1.1595252 3 Cs 1.2141883 -0.0595008 -0.0339188 -0.0489875 1.6052789 -0.0872649 -0.0344200 -0.0887413 1.3213811 4 Cs 1.2141883 -0.0595008 0.0339188 -0.0489875 1.6052789 0.0872649 0.0344200 0.0887413 1.3213811 5 Cs 1.5896673 0.0375327 0.0322445 0.0516169 0.8820723 0.0559822 0.0366292 0.0749592 1.6099633 6 Cs 1.5896673 0.0375327 -0.0322445 0.0516169 0.8820723 -0.0559822 -0.0366292 -0.0749592 1.6099633 7 Cs 1.5896673 -0.0375327 0.0322445 -0.0516169 0.8820723 -0.0559822 0.0366292 -0.0749592 1.6099633 8 Cs 1.5896673 -0.0375327 -0.0322445 -0.0516169 0.8820723 0.0559822 -0.0366292 0.0749592 1.6099633 9 Cs 1.2141883 0.0595008 0.0339188 0.0489875 1.6052789 -0.0872649 0.0344200 -0.0887413 1.3213811 10 Cs 1.2141883 0.0595008 -0.0339188 0.0489875 1.6052789 0.0872649 -0.0344200 0.0887413 1.3213811 11 Cs 1.4471194 -0.0400256 0.0422088 -0.0383269 1.6605783 -0.0377300 0.0652158 -0.0336901 1.1595252 12 Cs 1.4471194 -0.0400256 -0.0422088 -0.0383269 1.6605783 0.0377300 -0.0652158 0.0336901 1.1595252 13 Cs 1.4471194 -0.0400256 -0.0422088 -0.0383269 1.6605783 0.0377300 -0.0652158 0.0336901 1.1595252 14 Cs 1.4471194 -0.0400256 0.0422088 -0.0383269 1.6605783 -0.0377300 0.0652158 -0.0336901 1.1595252 15 Cs 1.2141883 0.0595008 -0.0339188 0.0489875 1.6052789 0.0872649 -0.0344200 0.0887413 1.3213811 16 Cs 1.2141883 0.0595008 0.0339188 0.0489875 1.6052789 -0.0872649 0.0344200 -0.0887413 1.3213811 17 Cs 1.5896673 -0.0375327 -0.0322445 -0.0516169 0.8820723 0.0559822 -0.0366292 0.0749592 1.6099633 18 Cs 1.5896673 -0.0375327 0.0322445 -0.0516169 0.8820723 -0.0559822 0.0366292 -0.0749592 1.6099633 19 Cs 1.5896673 0.0375327 -0.0322445 0.0516169 0.8820723 -0.0559822 -0.0366292 -0.0749592 1.6099633 20 Cs 1.5896673 0.0375327 0.0322445 0.0516169 0.8820723 0.0559822 0.0366292 0.0749592 1.6099633 21 Cs 1.2141883 -0.0595008 0.0339188 -0.0489875 1.6052789 0.0872649 0.0344200 0.0887413 1.3213811 22 Cs 1.2141883 -0.0595008 -0.0339188 -0.0489875 1.6052789 -0.0872649 -0.0344200 -0.0887413 1.3213811 23 Cs 1.4471194 0.0400256 -0.0422088 0.0383269 1.6605783 -0.0377300 -0.0652158 -0.0336901 1.1595252 24 Cs 1.4471194 0.0400256 0.0422088 0.0383269 1.6605783 0.0377300 0.0652158 0.0336901 1.1595252 25 N 2.4184667 0.0587316 -0.1158147 0.0234565 2.3191866 0.0072394 -0.0266930 0.0087785 2.4541835 26 N 2.4184667 0.0587316 0.1158147 0.0234565 2.3191866 -0.0072394 0.0266930 -0.0087785 2.4541835 27 N 2.4184667 -0.0587316 -0.1158147 -0.0234565 2.3191866 -0.0072394 -0.0266930 -0.0087785 2.4541835 28 N 2.4184667 -0.0587316 0.1158147 -0.0234565 2.3191866 0.0072394 0.0266930 0.0087785 2.4541835 29 N 2.4184667 -0.0587316 0.1158147 -0.0234565 2.3191866 0.0072394 0.0266930 0.0087785 2.4541835 30 N 2.4184667 -0.0587316 -0.1158147 -0.0234565 2.3191866 -0.0072394 -0.0266930 -0.0087785 2.4541835 31 N 2.4184667 0.0587316 0.1158147 0.0234565 2.3191866 -0.0072394 0.0266930 -0.0087785 2.4541835 32 N 2.4184667 0.0587316 -0.1158147 0.0234565 2.3191866 0.0072394 -0.0266930 0.0087785 2.4541835 33 O -1.3669178 -0.2370425 -0.1837138 -0.2039170 -1.7481594 -0.4106192 -0.1347183 -0.3986284 -1.6477073 34 O -1.3669178 -0.2370425 0.1837138 -0.2039170 -1.7481594 0.4106192 0.1347183 0.3986284 -1.6477073 35 O -1.5031891 0.2520749 0.4592298 0.2571694 -1.5148410 -0.3984151 0.4295368 -0.3834286 -1.9807781 36 O -1.5031891 0.2520749 -0.4592298 0.2571694 -1.5148410 0.3984151 -0.4295368 0.3834286 -1.9807781 37 O -1.7932754 0.4036029 -0.3835180 0.4158827 -1.6836891 0.3761940 -0.4026595 0.4218411 -1.4933382 38 O -1.7932754 0.4036029 0.3835180 0.4158827 -1.6836891 -0.3761940 0.4026595 -0.4218411 -1.4933382 39 O -2.0060594 -0.4309928 -0.3142835 -0.4206392 -1.5204264 -0.1242013 -0.3047647 -0.0784081 -1.4232295 40 O -2.0060594 -0.4309928 0.3142835 -0.4206392 -1.5204264 0.1242013 0.3047647 0.0784081 -1.4232295 41 O -2.0060594 0.4309928 0.3142835 0.4206392 -1.5204264 -0.1242013 0.3047647 -0.0784081 -1.4232295 42 O -2.0060594 0.4309928 -0.3142835 0.4206392 -1.5204264 0.1242013 -0.3047647 0.0784081 -1.4232295 43 O -1.7932754 -0.4036029 -0.3835180 -0.4158827 -1.6836891 -0.3761940 -0.4026595 -0.4218411 -1.4933382 44 O -1.7932754 -0.4036029 0.3835180 -0.4158827 -1.6836891 0.3761940 0.4026595 0.4218411 -1.4933382 45 O -1.5031891 -0.2520749 0.4592298 -0.2571694 -1.5148410 0.3984151 0.4295368 0.3834286 -1.9807781 46 O -1.5031891 -0.2520749 -0.4592298 -0.2571694 -1.5148410 -0.3984151 -0.4295368 -0.3834286 -1.9807781 47 O -1.3669178 0.2370425 -0.1837138 0.2039170 -1.7481594 0.4106192 -0.1347183 0.3986284 -1.6477073 48 O -1.3669178 0.2370425 0.1837138 0.2039170 -1.7481594 -0.4106192 0.1347183 -0.3986284 -1.6477073 49 O -1.3669178 0.2370425 -0.1837138 0.2039170 -1.7481594 0.4106192 -0.1347183 0.3986284 -1.6477073 50 O -1.3669178 0.2370425 0.1837138 0.2039170 -1.7481594 -0.4106192 0.1347183 -0.3986284 -1.6477073 51 O -1.5031891 -0.2520749 -0.4592298 -0.2571694 -1.5148410 -0.3984151 -0.4295368 -0.3834286 -1.9807781 52 O -1.5031891 -0.2520749 0.4592298 -0.2571694 -1.5148410 0.3984151 0.4295368 0.3834286 -1.9807781 53 O -1.7932754 -0.4036029 0.3835180 -0.4158827 -1.6836891 0.3761940 0.4026595 0.4218411 -1.4933382 54 O -1.7932754 -0.4036029 -0.3835180 -0.4158827 -1.6836891 -0.3761940 -0.4026595 -0.4218411 -1.4933382 55 O -2.0060594 0.4309928 -0.3142835 0.4206392 -1.5204264 0.1242013 -0.3047647 0.0784081 -1.4232295 56 O -2.0060594 0.4309928 0.3142835 0.4206392 -1.5204264 -0.1242013 0.3047647 -0.0784081 -1.4232295 57 O -2.0060594 -0.4309928 -0.3142835 -0.4206392 -1.5204264 -0.1242013 -0.3047647 -0.0784081 -1.4232295 58 O -2.0060594 -0.4309928 0.3142835 -0.4206392 -1.5204264 0.1242013 0.3047647 0.0784081 -1.4232295 59 O -1.7932754 0.4036029 0.3835180 0.4158827 -1.6836891 -0.3761940 0.4026595 -0.4218411 -1.4933382 60 O -1.7932754 0.4036029 -0.3835180 0.4158827 -1.6836891 0.3761940 -0.4026595 0.4218411 -1.4933382 61 O -1.5031891 0.2520749 -0.4592298 0.2571694 -1.5148410 0.3984151 -0.4295368 0.3834286 -1.9807781 62 O -1.5031891 0.2520749 0.4592298 0.2571694 -1.5148410 -0.3984151 0.4295368 -0.3834286 -1.9807781 63 O -1.3669178 -0.2370425 -0.1837138 -0.2039170 -1.7481594 -0.4106192 -0.1347183 -0.3986284 -1.6477073 64 O -1.3669178 -0.2370425 0.1837138 -0.2039170 -1.7481594 0.4106192 0.1347183 0.3986284 -1.6477073 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 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: 0.38, Number of G-points: 287, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.047 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.067 ( 0.000 0.000 0.000) 0.000 1.104 ( 0.000 0.000 0.000) 0.000 1.110 ( 0.000 0.000 0.000) 0.000 1.153 ( 0.000 0.000 0.000) 0.000 1.175 ( 0.000 0.000 0.000) 0.000 1.230 ( 0.000 0.000 0.000) 0.000 1.231 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.330 ( 0.000 0.000 0.000) 0.000 1.332 ( 0.000 0.000 0.000) 0.000 1.349 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.392 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.447 ( 0.000 0.000 0.000) 0.000 1.462 ( 0.000 0.000 0.000) 0.000 1.487 ( 0.000 0.000 0.000) 0.000 1.569 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.616 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.664 ( 0.000 0.000 0.000) 0.000 1.694 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 0.000 0.000) 0.000 1.771 ( 0.000 0.000 0.000) 0.000 1.782 ( 0.000 0.000 0.000) 0.000 1.796 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.842 ( 0.000 0.000 0.000) 0.000 1.887 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 1.903 ( 0.000 0.000 0.000) 0.000 1.913 ( 0.000 0.000 0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 2.038 ( 0.000 0.000 0.000) 0.000 2.066 ( 0.000 0.000 0.000) 0.000 2.082 ( 0.000 0.000 0.000) 0.000 2.096 ( 0.000 0.000 0.000) 0.000 2.114 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.162 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.459 ( 0.000 0.000 0.000) 0.000 2.484 ( 0.000 0.000 0.000) 0.000 2.492 ( 0.000 0.000 0.000) 0.000 2.507 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.621 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.661 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.680 ( 0.000 0.000 0.000) 0.000 2.929 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.019 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.159 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.370 ( 0.000 0.000 0.000) 0.000 3.377 ( 0.000 0.000 0.000) 0.000 3.493 ( 0.000 0.000 0.000) 0.000 3.511 ( 0.000 0.000 0.000) 0.000 3.558 ( 0.000 0.000 0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 3.684 ( 0.000 0.000 0.000) 0.000 3.713 ( 0.000 0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 3.853 ( 0.000 0.000 0.000) 0.000 4.265 ( 0.000 0.000 0.000) 0.000 4.369 ( 0.000 0.000 0.000) 0.000 4.377 ( 0.000 0.000 0.000) 0.000 4.430 ( 0.000 0.000 0.000) 0.000 4.536 ( 0.000 0.000 0.000) 0.000 4.542 ( 0.000 0.000 0.000) 0.000 4.619 ( 0.000 0.000 0.000) 0.000 4.691 ( 0.000 0.000 0.000) 0.000 4.698 ( 0.000 0.000 0.000) 0.000 4.714 ( 0.000 0.000 0.000) 0.000 4.718 ( 0.000 0.000 0.000) 0.000 4.727 ( 0.000 0.000 0.000) 0.000 4.785 ( 0.000 0.000 0.000) 0.000 4.797 ( 0.000 0.000 0.000) 0.000 4.840 ( 0.000 0.000 0.000) 0.000 4.904 ( 0.000 0.000 0.000) 0.000 4.924 ( 0.000 0.000 0.000) 0.000 4.938 ( 0.000 0.000 0.000) 0.000 4.996 ( 0.000 0.000 0.000) 0.000 5.051 ( 0.000 0.000 0.000) 0.000 5.058 ( 0.000 0.000 0.000) 0.000 5.067 ( 0.000 0.000 0.000) 0.000 5.131 ( 0.000 0.000 0.000) 0.000 5.138 ( 0.000 0.000 0.000) 0.000 5.141 ( 0.000 0.000 0.000) 0.000 5.204 ( 0.000 0.000 0.000) 0.000 5.307 ( 0.000 0.000 0.000) 0.000 5.411 ( 0.000 0.000 0.000) 0.000 5.463 ( 0.000 0.000 0.000) 0.000 5.495 ( 0.000 0.000 0.000) 0.000 5.687 ( 0.000 0.000 0.000) 0.000 5.811 ( 0.000 0.000 0.000) 0.000 13.932 ( 0.000 0.000 0.000) 0.000 13.944 ( 0.000 0.000 0.000) 0.000 14.016 ( 0.000 0.000 0.000) 0.000 14.021 ( 0.000 0.000 0.000) 0.000 14.027 ( 0.000 0.000 0.000) 0.000 14.032 ( 0.000 0.000 0.000) 0.000 14.070 ( 0.000 0.000 0.000) 0.000 14.126 ( 0.000 0.000 0.000) 0.000 14.377 ( 0.000 0.000 0.000) 0.000 14.406 ( 0.000 0.000 0.000) 0.000 14.422 ( 0.000 0.000 0.000) 0.000 14.437 ( 0.000 0.000 0.000) 0.000 14.464 ( 0.000 0.000 0.000) 0.000 14.477 ( 0.000 0.000 0.000) 0.000 14.505 ( 0.000 0.000 0.000) 0.000 14.626 ( 0.000 0.000 0.000) 0.000 17.371 ( 0.000 0.000 0.000) 0.000 17.387 ( 0.000 0.000 0.000) 0.000 17.400 ( 0.000 0.000 0.000) 0.000 17.402 ( 0.000 0.000 0.000) 0.000 17.438 ( 0.000 0.000 0.000) 0.000 17.473 ( 0.000 0.000 0.000) 0.000 17.493 ( 0.000 0.000 0.000) 0.000 17.518 ( 0.000 0.000 0.000) 0.000 17.579 ( 0.000 0.000 0.000) 0.000 17.613 ( 0.000 0.000 0.000) 0.000 17.620 ( 0.000 0.000 0.000) 0.000 17.633 ( 0.000 0.000 0.000) 0.000 17.652 ( 0.000 0.000 0.000) 0.000 17.690 ( 0.000 0.000 0.000) 0.000 17.698 ( 0.000 0.000 0.000) 0.000 17.698 ( 0.000 0.000 0.000) 0.000 17.732 ( 0.000 0.000 0.000) 0.000 17.748 ( 0.000 0.000 0.000) 0.000 17.763 ( 0.000 0.000 0.000) 0.000 17.827 ( 0.000 0.000 0.000) 0.000 17.836 ( 0.000 0.000 0.000) 0.000 17.924 ( 0.000 0.000 0.000) 0.000 17.974 ( 0.000 0.000 0.000) 0.000 18.093 ( 0.000 0.000 0.000) 0.000 24.409 ( 0.000 0.000 0.000) 0.000 24.414 ( 0.000 0.000 0.000) 0.000 24.417 ( 0.000 0.000 0.000) 0.000 24.420 ( 0.000 0.000 0.000) 0.000 24.423 ( 0.000 0.000 0.000) 0.000 24.426 ( 0.000 0.000 0.000) 0.000 24.451 ( 0.000 0.000 0.000) 0.000 24.465 ( 0.000 0.000 0.000) 0.000 25.160 ( 0.000 0.000 0.000) 0.000 25.226 ( 0.000 0.000 0.000) 0.000 25.263 ( 0.000 0.000 0.000) 0.000 25.289 ( 0.000 0.000 0.000) 0.000 25.292 ( 0.000 0.000 0.000) 0.000 25.336 ( 0.000 0.000 0.000) 0.000 25.337 ( 0.000 0.000 0.000) 0.000 25.375 ( 0.000 0.000 0.000) 0.000 25.413 ( 0.000 0.000 0.000) 0.000 25.478 ( 0.000 0.000 0.000) 0.000 25.535 ( 0.000 0.000 0.000) 0.000 25.556 ( 0.000 0.000 0.000) 0.000 25.632 ( 0.000 0.000 0.000) 0.000 25.831 ( 0.000 0.000 0.000) 0.000 25.865 ( 0.000 0.000 0.000) 0.000 25.908 ( 0.000 0.000 0.000) 0.000 25.938 ( 0.000 0.000 0.000) 0.000 25.990 ( 0.000 0.000 0.000) 0.000 26.161 ( 0.000 0.000 0.000) 0.000 26.424 ( 0.000 0.000 0.000) 0.000 26.443 ( 0.000 0.000 0.000) 0.000 26.502 ( 0.000 0.000 0.000) 0.000 26.502 ( 0.000 0.000 0.000) 0.000 26.835 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.296 ( 15.423 0.000 0.000) 15.423 0.309 ( 16.202 0.000 0.000) 16.202 0.574 ( 28.496 0.000 0.000) 28.496 1.033 ( -4.547 0.000 0.000) 4.547 1.036 ( -0.394 0.000 0.000) 0.394 1.093 ( 0.733 0.000 0.000) 0.733 1.100 ( 2.519 0.000 0.000) 2.519 1.124 ( -1.391 0.000 0.000) 1.391 1.159 ( -9.290 0.000 0.000) 9.290 1.208 ( 3.706 0.000 0.000) 3.706 1.221 ( -1.152 0.000 0.000) 1.152 1.226 ( 6.079 0.000 0.000) 6.079 1.236 ( -3.661 0.000 0.000) 3.661 1.326 ( -4.890 0.000 0.000) 4.890 1.332 ( 5.642 0.000 0.000) 5.642 1.350 ( 1.554 0.000 0.000) 1.554 1.372 ( 3.224 0.000 0.000) 3.224 1.414 ( -0.129 0.000 0.000) 0.129 1.431 ( 0.162 0.000 0.000) 0.162 1.435 ( 5.087 0.000 0.000) 5.087 1.474 ( -5.899 0.000 0.000) 5.899 1.494 ( -0.391 0.000 0.000) 0.391 1.527 ( 3.125 0.000 0.000) 3.125 1.603 ( -0.738 0.000 0.000) 0.738 1.619 ( 0.221 0.000 0.000) 0.221 1.627 ( -5.319 0.000 0.000) 5.319 1.683 ( -2.809 0.000 0.000) 2.809 1.708 ( -1.778 0.000 0.000) 1.778 1.709 ( 3.387 0.000 0.000) 3.387 1.710 ( 1.718 0.000 0.000) 1.718 1.728 ( -5.302 0.000 0.000) 5.302 1.735 ( -3.940 0.000 0.000) 3.940 1.752 ( -7.152 0.000 0.000) 7.152 1.779 ( -3.755 0.000 0.000) 3.755 1.807 ( 0.870 0.000 0.000) 0.870 1.896 ( -2.578 0.000 0.000) 2.578 1.908 ( 1.513 0.000 0.000) 1.513 1.912 ( 0.522 0.000 0.000) 0.522 1.912 ( 0.737 0.000 0.000) 0.737 1.934 ( 3.312 0.000 0.000) 3.312 1.938 ( -2.704 0.000 0.000) 2.704 1.993 ( 1.304 0.000 0.000) 1.304 2.037 ( -0.568 0.000 0.000) 0.568 2.048 ( -1.255 0.000 0.000) 1.255 2.072 ( -2.429 0.000 0.000) 2.429 2.115 ( 1.713 0.000 0.000) 1.713 2.126 ( -0.546 0.000 0.000) 0.546 2.145 ( 2.986 0.000 0.000) 2.986 2.167 ( 2.079 0.000 0.000) 2.079 2.196 ( 2.708 0.000 0.000) 2.708 2.221 ( -1.802 0.000 0.000) 1.802 2.230 ( -1.440 0.000 0.000) 1.440 2.258 ( -1.876 0.000 0.000) 1.876 2.301 ( 0.103 0.000 0.000) 0.103 2.304 ( 5.256 0.000 0.000) 5.256 2.328 ( -5.023 0.000 0.000) 5.023 2.354 ( -2.727 0.000 0.000) 2.727 2.401 ( -5.885 0.000 0.000) 5.885 2.426 ( -2.892 0.000 0.000) 2.892 2.488 ( -0.918 0.000 0.000) 0.918 2.489 ( -1.400 0.000 0.000) 1.400 2.536 ( 3.212 0.000 0.000) 3.212 2.548 ( -2.909 0.000 0.000) 2.909 2.624 ( 0.386 0.000 0.000) 0.386 2.636 ( -0.858 0.000 0.000) 0.858 2.653 ( 1.470 0.000 0.000) 1.470 2.664 ( -0.509 0.000 0.000) 0.509 2.692 ( 1.403 0.000 0.000) 1.403 2.917 ( -4.430 0.000 0.000) 4.430 2.951 ( 2.003 0.000 0.000) 2.003 2.952 ( -1.288 0.000 0.000) 1.288 3.022 ( 0.258 0.000 0.000) 0.258 3.025 ( -0.134 0.000 0.000) 0.134 3.025 ( -0.117 0.000 0.000) 0.117 3.181 ( -0.283 0.000 0.000) 0.283 3.181 ( -0.169 0.000 0.000) 0.169 3.255 ( -3.378 0.000 0.000) 3.378 3.348 ( -7.813 0.000 0.000) 7.813 3.394 ( -7.017 0.000 0.000) 7.017 3.455 ( -8.811 0.000 0.000) 8.811 3.497 ( 5.542 0.000 0.000) 5.542 3.508 ( 10.707 0.000 0.000) 10.707 3.639 ( 1.995 0.000 0.000) 1.995 3.766 ( 0.413 0.000 0.000) 0.413 3.771 ( 6.126 0.000 0.000) 6.126 3.810 ( 6.969 0.000 0.000) 6.969 3.857 ( 0.230 0.000 0.000) 0.230 3.888 ( -0.767 0.000 0.000) 0.767 4.278 ( 1.341 0.000 0.000) 1.341 4.367 ( -0.971 0.000 0.000) 0.971 4.370 ( 0.189 0.000 0.000) 0.189 4.500 ( -3.671 0.000 0.000) 3.671 4.553 ( 1.652 0.000 0.000) 1.652 4.628 ( 1.857 0.000 0.000) 1.857 4.650 ( -0.765 0.000 0.000) 0.765 4.693 ( -0.161 0.000 0.000) 0.161 4.695 ( 0.326 0.000 0.000) 0.326 4.725 ( -0.295 0.000 0.000) 0.295 4.736 ( 1.480 0.000 0.000) 1.480 4.756 ( -1.312 0.000 0.000) 1.312 4.792 ( 0.794 0.000 0.000) 0.794 4.817 ( 1.158 0.000 0.000) 1.158 4.823 ( -1.587 0.000 0.000) 1.587 4.912 ( 1.671 0.000 0.000) 1.671 4.922 ( -0.569 0.000 0.000) 0.569 5.006 ( 0.870 0.000 0.000) 0.870 5.059 ( 0.023 0.000 0.000) 0.023 5.076 ( 0.687 0.000 0.000) 0.687 5.085 ( 2.350 0.000 0.000) 2.350 5.094 ( -0.138 0.000 0.000) 0.138 5.143 ( 0.528 0.000 0.000) 0.528 5.163 ( 1.262 0.000 0.000) 1.262 5.200 ( -0.472 0.000 0.000) 0.472 5.293 ( -8.403 0.000 0.000) 8.403 5.372 ( 6.979 0.000 0.000) 6.979 5.446 ( 3.076 0.000 0.000) 3.076 5.608 ( -6.000 0.000 0.000) 6.000 5.716 ( 13.362 0.000 0.000) 13.362 5.808 ( -1.741 0.000 0.000) 1.741 6.346 ( -5.460 0.000 0.000) 5.460 13.939 ( 0.743 0.000 0.000) 0.743 13.968 ( 1.769 0.000 0.000) 1.769 14.012 ( -0.985 0.000 0.000) 0.985 14.013 ( -0.284 0.000 0.000) 0.284 14.021 ( -0.493 0.000 0.000) 0.493 14.037 ( 0.372 0.000 0.000) 0.372 14.067 ( -0.332 0.000 0.000) 0.332 14.110 ( -1.634 0.000 0.000) 1.634 14.381 ( 0.451 0.000 0.000) 0.451 14.406 ( -0.084 0.000 0.000) 0.084 14.425 ( 0.344 0.000 0.000) 0.344 14.442 ( 0.543 0.000 0.000) 0.543 14.458 ( -0.526 0.000 0.000) 0.526 14.476 ( -0.226 0.000 0.000) 0.226 14.511 ( 0.680 0.000 0.000) 0.680 14.609 ( -1.697 0.000 0.000) 1.697 17.365 ( -0.400 0.000 0.000) 0.400 17.391 ( -0.873 0.000 0.000) 0.873 17.392 ( 0.353 0.000 0.000) 0.353 17.410 ( 0.807 0.000 0.000) 0.807 17.430 ( -0.806 0.000 0.000) 0.806 17.468 ( -0.592 0.000 0.000) 0.592 17.522 ( 0.466 0.000 0.000) 0.466 17.572 ( -0.510 0.000 0.000) 0.510 17.621 ( 1.030 0.000 0.000) 1.030 17.636 ( 1.266 0.000 0.000) 1.266 17.648 ( 0.840 0.000 0.000) 0.840 17.652 ( 0.040 0.000 0.000) 0.040 17.659 ( 0.583 0.000 0.000) 0.583 17.676 ( -1.213 0.000 0.000) 1.213 17.695 ( -0.412 0.000 0.000) 0.412 17.703 ( 0.529 0.000 0.000) 0.529 17.730 ( -0.383 0.000 0.000) 0.383 17.754 ( -0.867 0.000 0.000) 0.867 17.837 ( 0.775 0.000 0.000) 0.775 17.844 ( 0.811 0.000 0.000) 0.811 17.857 ( 0.003 0.000 0.000) 0.003 17.915 ( -0.878 0.000 0.000) 0.878 17.980 ( 0.633 0.000 0.000) 0.633 18.078 ( -1.536 0.000 0.000) 1.536 24.409 ( 0.054 0.000 0.000) 0.054 24.412 ( -0.269 0.000 0.000) 0.269 24.413 ( -0.108 0.000 0.000) 0.108 24.415 ( -0.219 0.000 0.000) 0.219 24.430 ( 0.460 0.000 0.000) 0.460 24.434 ( 0.618 0.000 0.000) 0.618 24.449 ( -0.168 0.000 0.000) 0.168 24.463 ( -0.255 0.000 0.000) 0.255 25.206 ( 3.842 0.000 0.000) 3.842 25.233 ( -2.624 0.000 0.000) 2.624 25.248 ( -3.377 0.000 0.000) 3.377 25.306 ( -2.733 0.000 0.000) 2.733 25.317 ( 2.923 0.000 0.000) 2.923 25.328 ( -0.850 0.000 0.000) 0.850 25.342 ( -3.224 0.000 0.000) 3.224 25.361 ( 0.780 0.000 0.000) 0.780 25.409 ( -0.446 0.000 0.000) 0.446 25.525 ( -1.093 0.000 0.000) 1.093 25.541 ( -1.387 0.000 0.000) 1.387 25.579 ( -3.635 0.000 0.000) 3.635 25.801 ( -1.322 0.000 0.000) 1.322 25.872 ( 4.606 0.000 0.000) 4.606 25.889 ( -1.933 0.000 0.000) 1.933 25.941 ( 5.574 0.000 0.000) 5.574 26.051 ( 4.066 0.000 0.000) 4.066 26.256 ( 8.663 0.000 0.000) 8.663 26.337 ( -5.804 0.000 0.000) 5.804 26.516 ( 1.423 0.000 0.000) 1.423 26.527 ( 5.405 0.000 0.000) 5.405 26.533 ( 2.578 0.000 0.000) 2.578 26.777 ( -5.717 0.000 0.000) 5.717 26.830 ( -2.937 0.000 0.000) 2.937 ======================= Grid point 2 (3/27) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 14.789 0.000 0.000) 14.789 0.614 ( 15.700 0.000 0.000) 15.700 0.852 ( -12.847 0.000 0.000) 12.847 0.886 ( -9.770 0.000 0.000) 9.770 1.008 ( 2.298 0.000 0.000) 2.298 1.053 ( -2.384 0.000 0.000) 2.384 1.123 ( 13.289 0.000 0.000) 13.289 1.134 ( 1.676 0.000 0.000) 1.676 1.179 ( -2.912 0.000 0.000) 2.912 1.204 ( 0.456 0.000 0.000) 0.456 1.216 ( 5.814 0.000 0.000) 5.814 1.245 ( -3.397 0.000 0.000) 3.397 1.278 ( 1.794 0.000 0.000) 1.794 1.311 ( 2.001 0.000 0.000) 2.001 1.395 ( -0.453 0.000 0.000) 0.453 1.396 ( 4.183 0.000 0.000) 4.183 1.398 ( -1.695 0.000 0.000) 1.695 1.441 ( 0.755 0.000 0.000) 0.755 1.447 ( 2.562 0.000 0.000) 2.562 1.459 ( 0.665 0.000 0.000) 0.665 1.477 ( 2.937 0.000 0.000) 2.937 1.514 ( -1.712 0.000 0.000) 1.712 1.558 ( -0.688 0.000 0.000) 0.688 1.561 ( 5.070 0.000 0.000) 5.070 1.591 ( -0.446 0.000 0.000) 0.446 1.594 ( -7.606 0.000 0.000) 7.606 1.599 ( -2.924 0.000 0.000) 2.924 1.611 ( -1.066 0.000 0.000) 1.066 1.616 ( -5.569 0.000 0.000) 5.569 1.677 ( -4.964 0.000 0.000) 4.964 1.679 ( 1.620 0.000 0.000) 1.620 1.745 ( -0.930 0.000 0.000) 0.930 1.763 ( 3.313 0.000 0.000) 3.313 1.771 ( 3.349 0.000 0.000) 3.349 1.815 ( -0.476 0.000 0.000) 0.476 1.841 ( -2.475 0.000 0.000) 2.475 1.860 ( -4.725 0.000 0.000) 4.725 1.896 ( -10.610 0.000 0.000) 10.610 1.923 ( 0.438 0.000 0.000) 0.438 1.925 ( 0.315 0.000 0.000) 0.315 1.933 ( -0.130 0.000 0.000) 0.130 1.963 ( -1.400 0.000 0.000) 1.400 2.005 ( 0.176 0.000 0.000) 0.176 2.024 ( -1.605 0.000 0.000) 1.605 2.068 ( 4.234 0.000 0.000) 4.234 2.129 ( 1.150 0.000 0.000) 1.150 2.143 ( -3.342 0.000 0.000) 3.342 2.146 ( 0.734 0.000 0.000) 0.734 2.193 ( -1.179 0.000 0.000) 1.179 2.194 ( 1.519 0.000 0.000) 1.519 2.202 ( 0.642 0.000 0.000) 0.642 2.216 ( -2.319 0.000 0.000) 2.319 2.260 ( 3.376 0.000 0.000) 3.376 2.278 ( -1.355 0.000 0.000) 1.355 2.292 ( -2.684 0.000 0.000) 2.684 2.297 ( -0.538 0.000 0.000) 0.538 2.344 ( 0.100 0.000 0.000) 0.100 2.372 ( -2.465 0.000 0.000) 2.465 2.405 ( 4.912 0.000 0.000) 4.912 2.470 ( -0.858 0.000 0.000) 0.858 2.473 ( -0.423 0.000 0.000) 0.423 2.491 ( -3.216 0.000 0.000) 3.216 2.619 ( 3.251 0.000 0.000) 3.251 2.634 ( 0.428 0.000 0.000) 0.428 2.635 ( 0.482 0.000 0.000) 0.482 2.649 ( -0.932 0.000 0.000) 0.932 2.682 ( 2.418 0.000 0.000) 2.418 2.718 ( 0.247 0.000 0.000) 0.247 2.873 ( 0.101 0.000 0.000) 0.101 2.909 ( -2.882 0.000 0.000) 2.882 2.993 ( 2.234 0.000 0.000) 2.234 3.015 ( -0.482 0.000 0.000) 0.482 3.016 ( -0.477 0.000 0.000) 0.477 3.023 ( -0.569 0.000 0.000) 0.569 3.179 ( -0.020 0.000 0.000) 0.020 3.179 ( -0.020 0.000 0.000) 0.020 3.222 ( -0.082 0.000 0.000) 0.082 3.245 ( -2.838 0.000 0.000) 2.838 3.272 ( -4.147 0.000 0.000) 4.147 3.295 ( -6.447 0.000 0.000) 6.447 3.592 ( 3.834 0.000 0.000) 3.834 3.641 ( -1.362 0.000 0.000) 1.362 3.687 ( 7.077 0.000 0.000) 7.077 3.765 ( -1.335 0.000 0.000) 1.335 3.858 ( 0.124 0.000 0.000) 0.124 3.870 ( -1.015 0.000 0.000) 1.015 3.870 ( 3.811 0.000 0.000) 3.811 3.897 ( 1.483 0.000 0.000) 1.483 4.310 ( 1.820 0.000 0.000) 1.820 4.342 ( -1.527 0.000 0.000) 1.527 4.383 ( 1.430 0.000 0.000) 1.430 4.429 ( -3.340 0.000 0.000) 3.340 4.591 ( 2.121 0.000 0.000) 2.121 4.627 ( -1.598 0.000 0.000) 1.598 4.700 ( 0.939 0.000 0.000) 0.939 4.701 ( 2.612 0.000 0.000) 2.612 4.707 ( 3.354 0.000 0.000) 3.354 4.716 ( -0.628 0.000 0.000) 0.628 4.726 ( -1.651 0.000 0.000) 1.651 4.770 ( 2.079 0.000 0.000) 2.079 4.783 ( -2.717 0.000 0.000) 2.717 4.809 ( -1.710 0.000 0.000) 1.710 4.820 ( 2.541 0.000 0.000) 2.541 4.887 ( -3.357 0.000 0.000) 3.357 4.997 ( 6.680 0.000 0.000) 6.680 5.026 ( 1.327 0.000 0.000) 1.327 5.052 ( -0.984 0.000 0.000) 0.984 5.086 ( 0.276 0.000 0.000) 0.276 5.091 ( -0.166 0.000 0.000) 0.166 5.117 ( 1.312 0.000 0.000) 1.312 5.132 ( -5.793 0.000 0.000) 5.793 5.151 ( -2.189 0.000 0.000) 2.189 5.171 ( -0.613 0.000 0.000) 0.613 5.186 ( -0.942 0.000 0.000) 0.942 5.497 ( 2.112 0.000 0.000) 2.112 5.527 ( -2.086 0.000 0.000) 2.086 5.551 ( 10.163 0.000 0.000) 10.163 5.723 ( -7.150 0.000 0.000) 7.150 5.972 ( 13.035 0.000 0.000) 13.035 6.196 ( -10.116 0.000 0.000) 10.116 13.960 ( 1.349 0.000 0.000) 1.349 13.987 ( -1.471 0.000 0.000) 1.471 14.009 ( -0.050 0.000 0.000) 0.050 14.012 ( -0.391 0.000 0.000) 0.391 14.013 ( 2.779 0.000 0.000) 2.779 14.046 ( 0.594 0.000 0.000) 0.594 14.058 ( -0.606 0.000 0.000) 0.606 14.067 ( -2.729 0.000 0.000) 2.729 14.392 ( 0.609 0.000 0.000) 0.609 14.402 ( -0.382 0.000 0.000) 0.382 14.435 ( 0.580 0.000 0.000) 0.580 14.447 ( -0.662 0.000 0.000) 0.662 14.455 ( 0.737 0.000 0.000) 0.737 14.468 ( -0.574 0.000 0.000) 0.574 14.532 ( 1.584 0.000 0.000) 1.584 14.570 ( -2.194 0.000 0.000) 2.194 17.363 ( 0.199 0.000 0.000) 0.199 17.373 ( -0.842 0.000 0.000) 0.842 17.399 ( 0.526 0.000 0.000) 0.526 17.413 ( -0.861 0.000 0.000) 0.861 17.429 ( 1.126 0.000 0.000) 1.126 17.451 ( -1.095 0.000 0.000) 1.095 17.537 ( 1.085 0.000 0.000) 1.085 17.558 ( -0.996 0.000 0.000) 0.996 17.643 ( 0.023 0.000 0.000) 0.023 17.649 ( 1.681 0.000 0.000) 1.681 17.653 ( -0.988 0.000 0.000) 0.988 17.659 ( 0.949 0.000 0.000) 0.949 17.667 ( 0.081 0.000 0.000) 0.081 17.679 ( -1.315 0.000 0.000) 1.315 17.684 ( 1.928 0.000 0.000) 1.928 17.715 ( -1.210 0.000 0.000) 1.210 17.716 ( 0.786 0.000 0.000) 0.786 17.734 ( -1.114 0.000 0.000) 1.114 17.850 ( 0.516 0.000 0.000) 0.516 17.856 ( -0.135 0.000 0.000) 0.135 17.866 ( 1.402 0.000 0.000) 1.402 17.893 ( -1.378 0.000 0.000) 1.378 18.001 ( 1.655 0.000 0.000) 1.655 18.040 ( -2.246 0.000 0.000) 2.246 24.410 ( -0.028 0.000 0.000) 0.028 24.411 ( -0.116 0.000 0.000) 0.116 24.411 ( 0.070 0.000 0.000) 0.070 24.412 ( -0.097 0.000 0.000) 0.097 24.438 ( 0.391 0.000 0.000) 0.391 24.445 ( -0.288 0.000 0.000) 0.288 24.446 ( 0.596 0.000 0.000) 0.596 24.456 ( -0.457 0.000 0.000) 0.457 25.189 ( -1.422 0.000 0.000) 1.422 25.193 ( -1.850 0.000 0.000) 1.850 25.262 ( -1.135 0.000 0.000) 1.135 25.268 ( 2.456 0.000 0.000) 2.456 25.277 ( -2.702 0.000 0.000) 2.702 25.305 ( -1.578 0.000 0.000) 1.578 25.376 ( 1.239 0.000 0.000) 1.239 25.396 ( -0.886 0.000 0.000) 0.886 25.406 ( 5.130 0.000 0.000) 5.130 25.488 ( -3.028 0.000 0.000) 3.028 25.521 ( -0.381 0.000 0.000) 0.381 25.531 ( -1.432 0.000 0.000) 1.432 25.800 ( 1.245 0.000 0.000) 1.245 25.841 ( -2.746 0.000 0.000) 2.746 25.987 ( 6.428 0.000 0.000) 6.428 26.064 ( 7.284 0.000 0.000) 7.284 26.076 ( -2.030 0.000 0.000) 2.030 26.208 ( -7.486 0.000 0.000) 7.486 26.444 ( 10.275 0.000 0.000) 10.275 26.550 ( 1.626 0.000 0.000) 1.626 26.568 ( 0.643 0.000 0.000) 0.643 26.634 ( -8.838 0.000 0.000) 8.838 26.640 ( 6.163 0.000 0.000) 6.163 26.751 ( -5.253 0.000 0.000) 5.253 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.271 ( 0.000 14.548 0.000) 14.548 0.272 ( 0.000 14.689 0.000) 14.689 0.625 ( 0.000 31.962 0.000) 31.962 1.003 ( 0.000 -8.489 0.000) 8.489 1.007 ( 0.000 -8.779 0.000) 8.779 1.040 ( 0.000 -0.476 0.000) 0.476 1.075 ( 0.000 0.387 0.000) 0.387 1.118 ( 0.000 1.417 0.000) 1.417 1.119 ( 0.000 -1.955 0.000) 1.955 1.192 ( 0.000 -0.989 0.000) 0.989 1.240 ( 0.000 5.557 0.000) 5.557 1.241 ( 0.000 1.266 0.000) 1.266 1.279 ( 0.000 -3.334 0.000) 3.334 1.310 ( 0.000 1.868 0.000) 1.868 1.346 ( 0.000 1.523 0.000) 1.523 1.362 ( 0.000 -0.079 0.000) 0.079 1.374 ( 0.000 1.401 0.000) 1.401 1.440 ( 0.000 -0.667 0.000) 0.667 1.461 ( 0.000 3.736 0.000) 3.736 1.464 ( 0.000 -0.698 0.000) 0.698 1.477 ( 0.000 3.092 0.000) 3.092 1.531 ( 0.000 5.816 0.000) 5.816 1.579 ( 0.000 1.011 0.000) 1.011 1.589 ( 0.000 1.520 0.000) 1.520 1.610 ( 0.000 -2.002 0.000) 2.002 1.679 ( 0.000 2.883 0.000) 2.883 1.690 ( 0.000 1.478 0.000) 1.478 1.697 ( 0.000 0.302 0.000) 0.302 1.703 ( 0.000 -0.943 0.000) 0.943 1.732 ( 0.000 1.077 0.000) 1.077 1.769 ( 0.000 -0.543 0.000) 0.543 1.801 ( 0.000 -2.820 0.000) 2.820 1.802 ( 0.000 0.933 0.000) 0.933 1.809 ( 0.000 2.479 0.000) 2.479 1.819 ( 0.000 -2.449 0.000) 2.449 1.833 ( 0.000 -2.986 0.000) 2.986 1.857 ( 0.000 -5.885 0.000) 5.885 1.897 ( 0.000 -0.131 0.000) 0.131 1.905 ( 0.000 -0.759 0.000) 0.759 1.930 ( 0.000 -3.525 0.000) 3.525 1.937 ( 0.000 1.278 0.000) 1.278 1.984 ( 0.000 2.893 0.000) 2.893 2.027 ( 0.000 -0.240 0.000) 0.240 2.029 ( 0.000 -0.755 0.000) 0.755 2.087 ( 0.000 -2.552 0.000) 2.552 2.115 ( 0.000 0.427 0.000) 0.427 2.129 ( 0.000 0.543 0.000) 0.543 2.135 ( 0.000 1.627 0.000) 1.627 2.169 ( 0.000 0.813 0.000) 0.813 2.184 ( 0.000 -2.713 0.000) 2.713 2.194 ( 0.000 2.209 0.000) 2.209 2.238 ( 0.000 -0.306 0.000) 0.306 2.259 ( 0.000 4.951 0.000) 4.951 2.347 ( 0.000 -1.962 0.000) 1.962 2.349 ( 0.000 3.497 0.000) 3.497 2.351 ( 0.000 5.185 0.000) 5.185 2.388 ( 0.000 -0.082 0.000) 0.082 2.453 ( 0.000 -0.834 0.000) 0.834 2.463 ( 0.000 -1.167 0.000) 1.167 2.496 ( 0.000 -0.630 0.000) 0.630 2.513 ( 0.000 0.345 0.000) 0.345 2.523 ( 0.000 0.214 0.000) 0.214 2.574 ( 0.000 -5.105 0.000) 5.105 2.584 ( 0.000 -0.288 0.000) 0.288 2.613 ( 0.000 -1.729 0.000) 1.729 2.635 ( 0.000 -2.033 0.000) 2.033 2.682 ( 0.000 1.223 0.000) 1.223 2.683 ( 0.000 1.246 0.000) 1.246 2.884 ( 0.000 -4.554 0.000) 4.554 2.889 ( 0.000 -7.773 0.000) 7.773 2.916 ( 0.000 -7.380 0.000) 7.380 2.943 ( 0.000 -7.916 0.000) 7.916 3.023 ( 0.000 1.558 0.000) 1.558 3.034 ( 0.000 1.538 0.000) 1.538 3.130 ( 0.000 -1.829 0.000) 1.829 3.134 ( 0.000 -3.511 0.000) 3.511 3.345 ( 0.000 1.230 0.000) 1.230 3.369 ( 0.000 0.057 0.000) 0.057 3.370 ( 0.000 0.041 0.000) 0.041 3.443 ( 0.000 -1.194 0.000) 1.194 3.516 ( 0.000 1.727 0.000) 1.727 3.558 ( 0.000 -0.040 0.000) 0.040 3.566 ( 0.000 -0.100 0.000) 0.100 3.645 ( 0.000 -3.927 0.000) 3.927 3.711 ( 0.000 2.645 0.000) 2.645 3.819 ( 0.000 2.759 0.000) 2.759 3.855 ( 0.000 0.108 0.000) 0.108 3.910 ( 0.000 -2.912 0.000) 2.912 4.294 ( 0.000 2.759 0.000) 2.759 4.374 ( 0.000 0.756 0.000) 0.756 4.406 ( 0.000 2.406 0.000) 2.406 4.419 ( 0.000 -1.104 0.000) 1.104 4.551 ( 0.000 1.079 0.000) 1.079 4.591 ( 0.000 -2.219 0.000) 2.219 4.702 ( 0.000 1.188 0.000) 1.188 4.725 ( 0.000 1.232 0.000) 1.232 4.729 ( 0.000 2.751 0.000) 2.751 4.739 ( 0.000 1.562 0.000) 1.562 4.740 ( 0.000 1.205 0.000) 1.205 4.781 ( 0.000 -0.376 0.000) 0.376 4.796 ( 0.000 -0.198 0.000) 0.198 4.814 ( 0.000 -0.801 0.000) 0.801 4.896 ( 0.000 -0.718 0.000) 0.718 4.918 ( 0.000 -0.727 0.000) 0.727 4.947 ( 0.000 0.850 0.000) 0.850 4.988 ( 0.000 -0.347 0.000) 0.347 5.000 ( 0.000 0.474 0.000) 0.474 5.046 ( 0.000 -0.534 0.000) 0.534 5.074 ( 0.000 0.681 0.000) 0.681 5.115 ( 0.000 -0.050 0.000) 0.050 5.133 ( 0.000 -0.613 0.000) 0.613 5.192 ( 0.000 -1.290 0.000) 1.290 5.202 ( 0.000 4.659 0.000) 4.659 5.315 ( 0.000 0.932 0.000) 0.932 5.403 ( 0.000 -0.856 0.000) 0.856 5.470 ( 0.000 0.699 0.000) 0.699 5.479 ( 0.000 -2.902 0.000) 2.902 5.492 ( 0.000 -0.214 0.000) 0.214 5.882 ( 0.000 7.290 0.000) 7.290 6.440 ( 0.000 -6.784 0.000) 6.784 13.933 ( 0.000 0.076 0.000) 0.076 13.942 ( 0.000 -0.147 0.000) 0.147 14.021 ( 0.000 -0.023 0.000) 0.023 14.026 ( 0.000 -0.128 0.000) 0.128 14.027 ( 0.000 1.093 0.000) 1.093 14.042 ( 0.000 1.038 0.000) 1.038 14.071 ( 0.000 -0.011 0.000) 0.011 14.121 ( 0.000 -0.650 0.000) 0.650 14.389 ( 0.000 1.128 0.000) 1.128 14.390 ( 0.000 -1.016 0.000) 1.016 14.414 ( 0.000 -0.840 0.000) 0.840 14.453 ( 0.000 1.126 0.000) 1.126 14.463 ( 0.000 -1.419 0.000) 1.419 14.470 ( 0.000 0.895 0.000) 0.895 14.499 ( 0.000 -0.561 0.000) 0.561 14.609 ( 0.000 -1.769 0.000) 1.769 17.366 ( 0.000 -0.482 0.000) 0.482 17.374 ( 0.000 -0.904 0.000) 0.904 17.403 ( 0.000 0.326 0.000) 0.326 17.430 ( 0.000 1.974 0.000) 1.974 17.431 ( 0.000 -0.582 0.000) 0.582 17.483 ( 0.000 0.853 0.000) 0.853 17.499 ( 0.000 0.313 0.000) 0.313 17.516 ( 0.000 -0.163 0.000) 0.163 17.588 ( 0.000 1.010 0.000) 1.010 17.606 ( 0.000 -0.363 0.000) 0.363 17.618 ( 0.000 -0.200 0.000) 0.200 17.634 ( 0.000 0.109 0.000) 0.109 17.655 ( 0.000 0.295 0.000) 0.295 17.697 ( 0.000 -0.135 0.000) 0.135 17.710 ( 0.000 -0.422 0.000) 0.422 17.715 ( 0.000 2.307 0.000) 2.307 17.737 ( 0.000 0.455 0.000) 0.455 17.743 ( 0.000 -0.602 0.000) 0.602 17.762 ( 0.000 -0.189 0.000) 0.189 17.820 ( 0.000 -0.784 0.000) 0.784 17.937 ( 0.000 1.453 0.000) 1.453 17.978 ( 0.000 0.382 0.000) 0.382 18.020 ( 0.000 -0.601 0.000) 0.601 18.075 ( 0.000 -1.909 0.000) 1.909 24.373 ( 0.000 -1.872 0.000) 1.872 24.391 ( 0.000 -2.017 0.000) 2.017 24.412 ( 0.000 -0.463 0.000) 0.463 24.415 ( 0.000 -0.712 0.000) 0.712 24.455 ( 0.000 0.768 0.000) 0.768 24.457 ( 0.000 0.531 0.000) 0.531 24.470 ( 0.000 2.517 0.000) 2.517 24.490 ( 0.000 1.647 0.000) 1.647 25.167 ( 0.000 0.669 0.000) 0.669 25.219 ( 0.000 -0.726 0.000) 0.726 25.292 ( 0.000 0.343 0.000) 0.343 25.293 ( 0.000 0.291 0.000) 0.291 25.322 ( 0.000 -0.724 0.000) 0.724 25.354 ( 0.000 1.147 0.000) 1.147 25.366 ( 0.000 -0.966 0.000) 0.966 25.388 ( 0.000 0.967 0.000) 0.967 25.416 ( 0.000 0.005 0.000) 0.005 25.462 ( 0.000 -1.465 0.000) 1.465 25.535 ( 0.000 0.275 0.000) 0.275 25.563 ( 0.000 0.618 0.000) 0.618 25.824 ( 0.000 -0.672 0.000) 0.672 25.868 ( 0.000 0.325 0.000) 0.325 25.873 ( 0.000 -2.958 0.000) 2.958 25.911 ( 0.000 -1.581 0.000) 1.581 26.050 ( 0.000 4.912 0.000) 4.912 26.208 ( 0.000 4.377 0.000) 4.377 26.326 ( 0.000 -2.934 0.000) 2.934 26.426 ( 0.000 0.224 0.000) 0.224 26.429 ( 0.000 -1.503 0.000) 1.503 26.484 ( 0.000 -1.683 0.000) 1.683 26.846 ( 0.000 1.237 0.000) 1.237 26.963 ( 0.000 -1.679 0.000) 1.679 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 12.016 9.578 0.000) 15.367 0.505 ( 13.497 11.127 0.000) 17.492 0.770 ( 15.916 21.160 0.000) 26.477 1.019 ( 1.353 -3.075 0.000) 3.359 1.025 ( -0.439 -5.957 0.000) 5.973 1.046 ( -0.206 -0.485 0.000) 0.527 1.092 ( 3.237 -1.356 0.000) 3.509 1.133 ( 1.900 -1.470 0.000) 2.402 1.156 ( -2.753 -0.729 0.000) 2.847 1.193 ( -3.455 2.584 0.000) 4.315 1.210 ( -2.821 -1.624 0.000) 3.255 1.233 ( 2.284 -0.691 0.000) 2.386 1.248 ( -2.649 1.631 0.000) 3.111 1.253 ( -0.039 1.395 0.000) 1.395 1.336 ( 2.395 0.111 0.000) 2.398 1.402 ( 2.496 1.076 0.000) 2.718 1.404 ( 0.576 2.013 0.000) 2.093 1.430 ( 1.704 -0.267 0.000) 1.724 1.465 ( 0.208 -0.536 0.000) 0.575 1.472 ( -3.044 0.067 0.000) 3.045 1.476 ( -1.757 3.005 0.000) 3.481 1.480 ( -0.207 3.038 0.000) 3.045 1.556 ( 0.860 3.020 0.000) 3.140 1.599 ( 0.714 1.042 0.000) 1.264 1.622 ( -3.015 -4.278 0.000) 5.234 1.629 ( -3.080 1.157 0.000) 3.290 1.658 ( -1.509 2.666 0.000) 3.063 1.701 ( 0.169 0.044 0.000) 0.174 1.721 ( 0.542 0.378 0.000) 0.661 1.731 ( -0.515 2.071 0.000) 2.135 1.746 ( -4.603 1.793 0.000) 4.940 1.751 ( -3.782 -0.681 0.000) 3.842 1.777 ( -2.963 1.592 0.000) 3.363 1.786 ( -1.940 1.867 0.000) 2.693 1.796 ( 1.499 -0.722 0.000) 1.664 1.863 ( 0.490 -4.487 0.000) 4.513 1.866 ( 0.921 -2.168 0.000) 2.356 1.868 ( -2.495 -2.134 0.000) 3.283 1.901 ( -2.074 -1.674 0.000) 2.666 1.935 ( 2.892 0.272 0.000) 2.904 1.949 ( 0.649 0.844 0.000) 1.065 1.985 ( 0.064 -0.655 0.000) 0.659 2.033 ( -0.310 -1.329 0.000) 1.365 2.049 ( 1.485 0.457 0.000) 1.554 2.078 ( -2.216 -1.518 0.000) 2.686 2.109 ( -1.300 -0.239 0.000) 1.321 2.122 ( 0.911 0.199 0.000) 0.933 2.148 ( 2.697 -0.377 0.000) 2.723 2.180 ( 0.779 0.968 0.000) 1.242 2.199 ( 0.588 1.266 0.000) 1.395 2.231 ( 2.143 -1.323 0.000) 2.518 2.247 ( -5.297 1.251 0.000) 5.443 2.274 ( 3.665 0.527 0.000) 3.702 2.286 ( -2.455 2.372 0.000) 3.414 2.345 ( -1.048 2.061 0.000) 2.312 2.349 ( -1.022 3.754 0.000) 3.891 2.366 ( -2.599 0.535 0.000) 2.653 2.418 ( -2.427 -0.927 0.000) 2.598 2.419 ( -3.155 1.613 0.000) 3.543 2.476 ( -1.215 -1.268 0.000) 1.756 2.499 ( -2.309 0.308 0.000) 2.330 2.535 ( 3.044 0.470 0.000) 3.080 2.543 ( -4.181 0.193 0.000) 4.185 2.579 ( 0.592 -5.107 0.000) 5.141 2.606 ( -0.328 -3.105 0.000) 3.122 2.624 ( 0.399 -2.648 0.000) 2.677 2.671 ( -0.697 0.722 0.000) 1.003 2.701 ( 1.514 1.727 0.000) 2.297 2.864 ( -3.255 -5.429 0.000) 6.330 2.881 ( -0.441 -7.426 0.000) 7.439 2.903 ( 0.883 -5.236 0.000) 5.310 2.944 ( 0.016 -7.857 0.000) 7.857 3.015 ( 0.045 0.915 0.000) 0.916 3.028 ( 0.166 1.076 0.000) 1.088 3.135 ( 0.260 -2.891 0.000) 2.903 3.165 ( 0.753 -1.676 0.000) 1.837 3.283 ( -4.122 2.002 0.000) 4.583 3.378 ( -7.530 1.964 0.000) 7.782 3.383 ( -5.728 -1.116 0.000) 5.836 3.447 ( -8.649 -0.835 0.000) 8.689 3.475 ( 7.441 -0.739 0.000) 7.477 3.499 ( 10.482 -1.596 0.000) 10.603 3.644 ( 2.430 0.414 0.000) 2.465 3.719 ( 4.053 -3.108 0.000) 5.107 3.757 ( 3.653 0.639 0.000) 3.708 3.827 ( 0.466 0.868 0.000) 0.986 3.864 ( 1.334 0.218 0.000) 1.352 3.901 ( -0.542 -1.244 0.000) 1.357 4.310 ( 1.548 2.963 0.000) 3.343 4.374 ( 0.109 0.570 0.000) 0.581 4.396 ( -0.997 2.240 0.000) 2.452 4.452 ( 0.554 -2.555 0.000) 2.614 4.563 ( 1.259 0.626 0.000) 1.406 4.602 ( 1.812 -1.803 0.000) 2.557 4.698 ( -2.593 2.145 0.000) 3.365 4.707 ( 0.422 1.234 0.000) 1.304 4.721 ( -0.113 2.383 0.000) 2.386 4.735 ( -0.537 1.047 0.000) 1.177 4.764 ( 1.861 2.237 0.000) 2.910 4.790 ( -1.965 0.583 0.000) 2.050 4.792 ( 1.137 0.052 0.000) 1.138 4.803 ( -0.319 -0.830 0.000) 0.889 4.866 ( -2.549 3.271 0.000) 4.147 4.910 ( 1.400 0.280 0.000) 1.428 4.939 ( 0.151 1.399 0.000) 1.407 5.011 ( 0.964 0.594 0.000) 1.133 5.034 ( 1.811 -1.834 0.000) 2.577 5.073 ( 1.655 -0.868 0.000) 1.869 5.084 ( 0.887 0.528 0.000) 1.032 5.109 ( -0.434 0.959 0.000) 1.053 5.137 ( 0.534 -0.655 0.000) 0.845 5.191 ( -0.418 -1.020 0.000) 1.102 5.217 ( 1.461 4.884 0.000) 5.098 5.331 ( -4.913 3.656 0.000) 6.124 5.385 ( 5.516 1.728 0.000) 5.780 5.440 ( 3.261 -0.648 0.000) 3.324 5.530 ( 1.519 -6.257 0.000) 6.438 5.680 ( 11.584 -3.792 0.000) 12.189 5.831 ( -4.655 4.743 0.000) 6.646 6.307 ( -9.577 -5.229 0.000) 10.912 13.940 ( 0.825 0.163 0.000) 0.841 13.961 ( 1.773 -0.519 0.000) 1.847 14.014 ( -0.671 0.259 0.000) 0.719 14.023 ( -0.361 1.018 0.000) 1.080 14.024 ( -0.343 0.228 0.000) 0.412 14.039 ( -0.086 0.397 0.000) 0.406 14.067 ( -0.389 -0.074 0.000) 0.396 14.104 ( -1.676 -0.683 0.000) 1.810 14.385 ( -0.064 0.712 0.000) 0.715 14.391 ( 0.067 -0.955 0.000) 0.958 14.417 ( 0.346 -0.900 0.000) 0.964 14.454 ( -0.694 -0.927 0.000) 1.159 14.457 ( 0.343 1.082 0.000) 1.135 14.472 ( 0.036 0.343 0.000) 0.344 14.505 ( 0.650 -0.581 0.000) 0.872 14.593 ( -1.551 -1.664 0.000) 2.275 17.361 ( -0.253 -0.308 0.000) 0.399 17.377 ( 0.290 -0.913 0.000) 0.958 17.393 ( -0.967 0.227 0.000) 0.993 17.422 ( -0.909 -0.665 0.000) 1.126 17.437 ( 0.686 2.046 0.000) 2.158 17.479 ( -0.440 0.985 0.000) 1.079 17.520 ( 0.416 -0.200 0.000) 0.462 17.555 ( 0.897 -2.258 0.000) 2.430 17.610 ( 2.784 -0.203 0.000) 2.792 17.617 ( 1.114 -0.218 0.000) 1.136 17.631 ( 1.133 -0.298 0.000) 1.172 17.650 ( 1.423 0.089 0.000) 1.426 17.662 ( 0.631 0.317 0.000) 0.706 17.695 ( -0.312 -0.211 0.000) 0.377 17.700 ( -1.210 1.965 0.000) 2.308 17.712 ( 0.259 0.293 0.000) 0.391 17.738 ( -0.195 0.925 0.000) 0.945 17.753 ( -0.832 -0.172 0.000) 0.849 17.766 ( 2.163 -1.963 0.000) 2.921 17.827 ( 0.525 -0.995 0.000) 1.125 17.929 ( -0.785 1.493 0.000) 1.687 17.956 ( -2.999 2.310 0.000) 3.785 17.988 ( -0.222 0.728 0.000) 0.761 18.061 ( -1.376 -1.762 0.000) 2.235 24.375 ( 0.219 -1.787 0.000) 1.801 24.392 ( 0.031 -1.932 0.000) 1.932 24.404 ( -0.746 -0.597 0.000) 0.955 24.405 ( -0.545 -0.554 0.000) 0.777 24.454 ( 0.366 1.302 0.000) 1.352 24.459 ( 0.175 0.772 0.000) 0.792 24.469 ( -0.123 2.332 0.000) 2.335 24.487 ( -0.305 1.598 0.000) 1.627 25.203 ( 2.723 0.291 0.000) 2.738 25.251 ( -0.280 0.708 0.000) 0.761 25.253 ( -3.274 0.511 0.000) 3.314 25.297 ( -2.497 -0.744 0.000) 2.605 25.307 ( -1.723 -0.992 0.000) 1.988 25.316 ( 2.169 -1.420 0.000) 2.593 25.340 ( -1.137 1.115 0.000) 1.592 25.375 ( -0.686 1.795 0.000) 1.921 25.409 ( -0.777 -0.295 0.000) 0.831 25.522 ( -1.162 0.598 0.000) 1.306 25.546 ( 3.209 -3.023 0.000) 4.409 25.563 ( -0.091 1.418 0.000) 1.421 25.836 ( -3.340 2.355 0.000) 4.087 25.850 ( 1.525 -1.737 0.000) 2.311 25.877 ( 1.539 -1.491 0.000) 2.143 25.930 ( 4.187 -1.143 0.000) 4.340 26.094 ( 3.365 4.152 0.000) 5.344 26.278 ( 5.383 2.449 0.000) 5.914 26.358 ( -2.998 2.081 0.000) 3.649 26.416 ( 6.095 -6.773 0.000) 9.111 26.500 ( 4.474 -2.763 0.000) 5.258 26.516 ( 2.565 -1.747 0.000) 3.104 26.784 ( -6.104 0.791 0.000) 6.155 26.843 ( -7.880 0.030 0.000) 7.880 ======================= Grid point 7 (6/27) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 13.954 5.406 0.000) 14.965 0.717 ( 10.167 10.199 0.000) 14.401 0.915 ( -8.799 4.905 0.000) 10.074 0.929 ( -10.688 4.428 0.000) 11.569 1.036 ( 1.106 1.661 0.000) 1.996 1.066 ( -1.331 0.732 0.000) 1.519 1.113 ( 1.805 -2.307 0.000) 2.929 1.115 ( 6.439 -0.264 0.000) 6.445 1.189 ( -1.912 0.914 0.000) 2.119 1.189 ( 2.171 -4.538 0.000) 5.031 1.205 ( 1.060 -1.014 0.000) 1.467 1.236 ( 4.969 1.606 0.000) 5.222 1.242 ( 3.361 0.964 0.000) 3.497 1.284 ( -1.464 -3.010 0.000) 3.347 1.369 ( 0.504 -0.067 0.000) 0.509 1.388 ( -2.141 -0.751 0.000) 2.268 1.432 ( -1.075 0.622 0.000) 1.242 1.445 ( -0.358 -0.488 0.000) 0.605 1.466 ( 1.965 -0.948 0.000) 2.182 1.489 ( 3.175 1.299 0.000) 3.431 1.490 ( 1.728 3.974 0.000) 4.334 1.499 ( 2.780 0.862 0.000) 2.910 1.561 ( 0.451 -1.080 0.000) 1.170 1.577 ( 0.912 -0.003 0.000) 0.912 1.603 ( -0.569 0.992 0.000) 1.144 1.605 ( 0.821 3.490 0.000) 3.586 1.634 ( -0.298 3.136 0.000) 3.150 1.648 ( -4.637 4.924 0.000) 6.764 1.657 ( -2.835 4.484 0.000) 5.305 1.693 ( -4.310 1.085 0.000) 4.445 1.714 ( -1.107 2.861 0.000) 3.068 1.740 ( -0.143 -0.105 0.000) 0.178 1.746 ( 1.105 -1.865 0.000) 2.168 1.765 ( -0.263 -0.349 0.000) 0.437 1.805 ( -3.053 -1.646 0.000) 3.469 1.815 ( -0.557 0.015 0.000) 0.558 1.852 ( -0.653 0.377 0.000) 0.754 1.868 ( -0.164 -2.686 0.000) 2.691 1.876 ( -0.222 -2.821 0.000) 2.830 1.932 ( -7.148 0.025 0.000) 7.148 1.978 ( -1.452 1.967 0.000) 2.445 1.982 ( 0.891 0.395 0.000) 0.974 1.994 ( 0.069 -1.183 0.000) 1.185 2.029 ( -3.366 0.439 0.000) 3.395 2.042 ( 2.657 -2.663 0.000) 3.762 2.108 ( -3.643 -2.060 0.000) 4.185 2.120 ( 1.415 -1.250 0.000) 1.888 2.141 ( 0.139 -0.780 0.000) 0.793 2.187 ( -0.394 -0.642 0.000) 0.754 2.188 ( 0.299 0.101 0.000) 0.316 2.208 ( 1.567 0.501 0.000) 1.645 2.260 ( -2.525 3.784 0.000) 4.549 2.266 ( 2.336 0.480 0.000) 2.385 2.301 ( -0.512 2.101 0.000) 2.163 2.311 ( -1.864 1.354 0.000) 2.304 2.315 ( -2.332 1.077 0.000) 2.568 2.369 ( 3.842 1.359 0.000) 4.076 2.402 ( 0.027 2.377 0.000) 2.377 2.407 ( 1.305 1.600 0.000) 2.064 2.449 ( -2.584 -1.239 0.000) 2.866 2.457 ( -0.468 -1.712 0.000) 1.775 2.477 ( -2.699 -1.264 0.000) 2.981 2.593 ( 0.669 -3.500 0.000) 3.563 2.599 ( 1.062 -0.708 0.000) 1.276 2.616 ( 1.011 -2.664 0.000) 2.850 2.627 ( 0.247 -3.716 0.000) 3.725 2.673 ( 2.131 0.243 0.000) 2.145 2.717 ( -0.664 0.506 0.000) 0.835 2.833 ( 0.071 -4.341 0.000) 4.341 2.856 ( -1.803 -5.890 0.000) 6.159 2.926 ( 1.341 -6.585 0.000) 6.720 2.943 ( -0.319 -7.913 0.000) 7.919 3.023 ( 0.494 1.520 0.000) 1.598 3.028 ( -0.066 1.594 0.000) 1.596 3.148 ( 1.062 -1.598 0.000) 1.919 3.167 ( -0.534 -1.015 0.000) 1.147 3.236 ( -0.408 1.004 0.000) 1.084 3.269 ( -3.497 1.280 0.000) 3.724 3.276 ( -3.819 0.135 0.000) 3.822 3.293 ( -6.070 -0.194 0.000) 6.073 3.593 ( 4.546 0.303 0.000) 4.556 3.649 ( -1.463 0.874 0.000) 1.705 3.686 ( 8.215 -1.255 0.000) 8.310 3.774 ( 1.740 -0.491 0.000) 1.808 3.800 ( 0.323 -2.010 0.000) 2.036 3.801 ( -3.068 -2.602 0.000) 4.023 3.899 ( 1.137 -1.177 0.000) 1.636 3.900 ( 0.446 -0.904 0.000) 1.008 4.343 ( 1.701 2.850 0.000) 3.319 4.372 ( -1.328 2.234 0.000) 2.598 4.388 ( 1.463 0.642 0.000) 1.598 4.428 ( -2.314 -0.249 0.000) 2.327 4.597 ( 2.254 0.525 0.000) 2.314 4.645 ( -2.697 1.486 0.000) 3.080 4.664 ( 4.126 -2.330 0.000) 4.738 4.719 ( -1.343 0.037 0.000) 1.344 4.719 ( 0.974 1.333 0.000) 1.651 4.730 ( 1.073 2.243 0.000) 2.487 4.752 ( -2.023 0.981 0.000) 2.248 4.766 ( -2.849 -0.174 0.000) 2.855 4.798 ( 1.562 1.858 0.000) 2.428 4.828 ( -1.673 2.140 0.000) 2.717 4.832 ( 3.120 1.061 0.000) 3.295 4.893 ( -2.683 0.469 0.000) 2.723 5.004 ( 4.586 0.747 0.000) 4.647 5.030 ( 0.781 0.423 0.000) 0.888 5.053 ( 0.662 -0.245 0.000) 0.705 5.085 ( -1.149 -1.334 0.000) 1.761 5.094 ( 0.614 0.782 0.000) 0.995 5.103 ( -0.280 1.096 0.000) 1.132 5.155 ( 1.205 -0.659 0.000) 1.373 5.177 ( -1.006 -0.846 0.000) 1.315 5.223 ( -0.630 6.777 0.000) 6.806 5.242 ( -3.377 7.970 0.000) 8.656 5.495 ( 2.517 -0.330 0.000) 2.539 5.524 ( -1.022 -0.924 0.000) 1.378 5.551 ( 9.466 0.448 0.000) 9.476 5.717 ( -7.416 0.576 0.000) 7.439 5.907 ( 11.872 -6.656 0.000) 13.610 6.120 ( -10.358 -7.501 0.000) 12.788 13.963 ( 1.489 0.391 0.000) 1.539 13.993 ( -1.510 0.611 0.000) 1.629 14.004 ( 2.436 -0.672 0.000) 2.527 14.016 ( -0.294 0.439 0.000) 0.528 14.018 ( 0.115 0.730 0.000) 0.739 14.044 ( 0.383 -0.263 0.000) 0.465 14.057 ( -0.629 -0.167 0.000) 0.651 14.061 ( -2.575 -0.610 0.000) 2.646 14.388 ( 0.223 -0.136 0.000) 0.261 14.391 ( -0.075 -0.697 0.000) 0.701 14.426 ( 0.618 -0.981 0.000) 1.159 14.440 ( -0.746 -0.967 0.000) 1.221 14.464 ( 0.393 0.891 0.000) 0.974 14.470 ( -0.229 0.552 0.000) 0.597 14.525 ( 1.408 -0.785 0.000) 1.612 14.558 ( -1.941 -1.250 0.000) 2.308 17.361 ( 0.309 -0.091 0.000) 0.322 17.373 ( -0.929 0.073 0.000) 0.932 17.386 ( 0.659 -0.987 0.000) 1.187 17.402 ( -1.047 -0.856 0.000) 1.352 17.452 ( 0.813 1.854 0.000) 2.025 17.467 ( -0.764 1.383 0.000) 1.580 17.533 ( 0.867 -0.468 0.000) 0.985 17.549 ( -0.776 -0.953 0.000) 1.229 17.643 ( 1.266 -0.082 0.000) 1.269 17.646 ( 0.847 0.418 0.000) 0.944 17.652 ( 0.943 -0.183 0.000) 0.960 17.668 ( -0.078 -0.096 0.000) 0.124 17.677 ( 0.049 0.360 0.000) 0.363 17.680 ( -0.693 1.665 0.000) 1.803 17.693 ( 1.225 0.445 0.000) 1.304 17.721 ( 0.645 0.521 0.000) 0.830 17.725 ( -1.368 0.869 0.000) 1.620 17.735 ( -0.855 0.141 0.000) 0.867 17.809 ( 1.952 -2.420 0.000) 3.109 17.831 ( -0.326 -1.648 0.000) 1.680 17.913 ( -0.681 1.797 0.000) 1.922 17.915 ( -1.069 2.531 0.000) 2.747 17.998 ( 1.117 -0.415 0.000) 1.191 18.028 ( -1.869 -1.272 0.000) 2.261 24.382 ( 0.422 -1.529 0.000) 1.586 24.391 ( -0.588 -1.101 0.000) 1.248 24.393 ( 0.118 -1.641 0.000) 1.645 24.397 ( -0.296 -1.113 0.000) 1.152 24.461 ( 0.278 1.306 0.000) 1.335 24.466 ( -0.225 1.864 0.000) 1.878 24.467 ( 0.649 1.298 0.000) 1.451 24.479 ( -0.560 1.467 0.000) 1.570 25.197 ( -1.400 0.767 0.000) 1.596 25.199 ( -1.780 0.667 0.000) 1.901 25.254 ( -1.235 -0.763 0.000) 1.451 25.264 ( -1.974 -1.168 0.000) 2.294 25.276 ( 2.114 0.824 0.000) 2.269 25.314 ( -1.686 0.905 0.000) 1.913 25.356 ( 1.751 -1.939 0.000) 2.612 25.387 ( -1.456 -1.046 0.000) 1.793 25.425 ( 4.474 2.589 0.000) 5.169 25.492 ( -2.286 1.544 0.000) 2.759 25.562 ( 0.133 2.761 0.000) 2.764 25.567 ( -0.134 1.842 0.000) 1.847 25.807 ( 0.221 1.289 0.000) 1.308 25.831 ( -1.851 -0.656 0.000) 1.964 25.965 ( 5.289 -2.540 0.000) 5.867 26.008 ( 2.200 -3.888 0.000) 4.467 26.140 ( 2.316 4.812 0.000) 5.340 26.228 ( -6.007 2.640 0.000) 6.561 26.464 ( 9.203 1.860 0.000) 9.389 26.510 ( 3.521 -4.760 0.000) 5.921 26.543 ( 0.118 -3.323 0.000) 3.325 26.603 ( 5.639 -2.974 0.000) 6.376 26.638 ( -8.772 0.527 0.000) 8.788 26.714 ( -6.075 -2.743 0.000) 6.665 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 0.000 14.162 0.000) 14.162 0.541 ( 0.000 14.334 0.000) 14.334 0.790 ( 0.000 -13.070 0.000) 13.070 0.797 ( 0.000 -13.042 0.000) 13.042 1.040 ( 0.000 0.609 0.000) 0.609 1.061 ( 0.000 -1.492 0.000) 1.492 1.121 ( 0.000 18.368 0.000) 18.368 1.134 ( 0.000 2.965 0.000) 2.965 1.149 ( 0.000 1.736 0.000) 1.736 1.181 ( 0.000 -0.339 0.000) 0.339 1.204 ( 0.000 -4.252 0.000) 4.252 1.270 ( 0.000 0.767 0.000) 0.767 1.342 ( 0.000 4.618 0.000) 4.618 1.354 ( 0.000 -0.709 0.000) 0.709 1.356 ( 0.000 2.669 0.000) 2.669 1.365 ( 0.000 -0.680 0.000) 0.680 1.388 ( 0.000 -0.408 0.000) 0.408 1.409 ( 0.000 -3.113 0.000) 3.113 1.431 ( 0.000 0.537 0.000) 0.537 1.472 ( 0.000 -2.648 0.000) 2.648 1.574 ( 0.000 5.609 0.000) 5.609 1.603 ( 0.000 1.416 0.000) 1.416 1.614 ( 0.000 1.125 0.000) 1.125 1.629 ( 0.000 3.957 0.000) 3.957 1.644 ( 0.000 3.458 0.000) 3.458 1.680 ( 0.000 -1.660 0.000) 1.660 1.683 ( 0.000 -4.534 0.000) 4.534 1.701 ( 0.000 -4.061 0.000) 4.061 1.713 ( 0.000 1.194 0.000) 1.194 1.714 ( 0.000 0.949 0.000) 0.949 1.727 ( 0.000 -0.940 0.000) 0.940 1.758 ( 0.000 -3.647 0.000) 3.647 1.793 ( 0.000 3.579 0.000) 3.579 1.832 ( 0.000 4.141 0.000) 4.141 1.834 ( 0.000 2.029 0.000) 2.029 1.847 ( 0.000 4.698 0.000) 4.698 1.849 ( 0.000 1.096 0.000) 1.096 1.861 ( 0.000 -3.848 0.000) 3.848 1.884 ( 0.000 -1.793 0.000) 1.793 1.917 ( 0.000 2.207 0.000) 2.207 1.949 ( 0.000 -0.660 0.000) 0.660 2.008 ( 0.000 -2.983 0.000) 2.983 2.013 ( 0.000 0.477 0.000) 0.477 2.036 ( 0.000 0.641 0.000) 0.641 2.047 ( 0.000 -7.318 0.000) 7.318 2.048 ( 0.000 -1.360 0.000) 1.360 2.142 ( 0.000 1.167 0.000) 1.167 2.151 ( 0.000 -0.344 0.000) 0.344 2.153 ( 0.000 0.129 0.000) 0.129 2.163 ( 0.000 -1.016 0.000) 1.016 2.236 ( 0.000 1.190 0.000) 1.190 2.239 ( 0.000 0.394 0.000) 0.394 2.335 ( 0.000 0.514 0.000) 0.514 2.339 ( 0.000 1.642 0.000) 1.642 2.379 ( 0.000 -0.264 0.000) 0.264 2.401 ( 0.000 2.324 0.000) 2.324 2.407 ( 0.000 -3.625 0.000) 3.625 2.419 ( 0.000 2.229 0.000) 2.229 2.444 ( 0.000 -1.886 0.000) 1.886 2.477 ( 0.000 0.424 0.000) 0.424 2.491 ( 0.000 -3.678 0.000) 3.678 2.513 ( 0.000 -1.580 0.000) 1.580 2.513 ( 0.000 0.708 0.000) 0.708 2.555 ( 0.000 -2.362 0.000) 2.362 2.624 ( 0.000 5.054 0.000) 5.054 2.639 ( 0.000 2.800 0.000) 2.800 2.710 ( 0.000 1.947 0.000) 1.947 2.716 ( 0.000 -0.718 0.000) 0.718 2.748 ( 0.000 -3.383 0.000) 3.383 2.764 ( 0.000 -7.704 0.000) 7.704 2.783 ( 0.000 -7.762 0.000) 7.762 2.797 ( 0.000 -4.134 0.000) 4.134 3.056 ( 0.000 1.708 0.000) 1.708 3.068 ( 0.000 1.938 0.000) 1.938 3.087 ( 0.000 -1.813 0.000) 1.813 3.101 ( 0.000 -1.544 0.000) 1.544 3.369 ( 0.000 0.300 0.000) 0.300 3.371 ( 0.000 -0.005 0.000) 0.005 3.376 ( 0.000 1.720 0.000) 1.720 3.413 ( 0.000 -1.945 0.000) 1.945 3.544 ( 0.000 1.328 0.000) 1.328 3.557 ( 0.000 -0.126 0.000) 0.126 3.565 ( 0.000 0.166 0.000) 0.166 3.587 ( 0.000 -2.332 0.000) 2.332 3.771 ( 0.000 3.748 0.000) 3.748 3.844 ( 0.000 -3.959 0.000) 3.959 3.848 ( 0.000 0.715 0.000) 0.715 3.855 ( 0.000 -0.129 0.000) 0.129 4.349 ( 0.000 2.832 0.000) 2.832 4.392 ( 0.000 -1.829 0.000) 1.829 4.399 ( 0.000 1.801 0.000) 1.801 4.428 ( 0.000 -0.610 0.000) 0.610 4.563 ( 0.000 0.237 0.000) 0.237 4.564 ( 0.000 -0.332 0.000) 0.332 4.730 ( 0.000 1.614 0.000) 1.614 4.753 ( 0.000 -0.543 0.000) 0.543 4.755 ( 0.000 1.838 0.000) 1.838 4.766 ( 0.000 1.467 0.000) 1.467 4.772 ( 0.000 1.318 0.000) 1.318 4.777 ( 0.000 0.263 0.000) 0.263 4.785 ( 0.000 -1.130 0.000) 1.130 4.793 ( 0.000 -1.400 0.000) 1.400 4.888 ( 0.000 0.075 0.000) 0.075 4.900 ( 0.000 -1.026 0.000) 1.026 4.965 ( 0.000 0.958 0.000) 0.958 4.980 ( 0.000 -0.613 0.000) 0.613 5.014 ( 0.000 0.950 0.000) 0.950 5.032 ( 0.000 -0.934 0.000) 0.934 5.092 ( 0.000 1.222 0.000) 1.222 5.116 ( 0.000 -1.215 0.000) 1.215 5.129 ( 0.000 1.431 0.000) 1.431 5.161 ( 0.000 -1.882 0.000) 1.882 5.301 ( 0.000 5.740 0.000) 5.740 5.343 ( 0.000 1.988 0.000) 1.988 5.379 ( 0.000 -1.726 0.000) 1.726 5.403 ( 0.000 -5.053 0.000) 5.053 5.483 ( 0.000 0.499 0.000) 0.499 5.488 ( 0.000 -0.204 0.000) 0.204 6.059 ( 0.000 11.223 0.000) 11.223 6.271 ( 0.000 -10.952 0.000) 10.952 13.935 ( 0.000 0.180 0.000) 0.180 13.939 ( 0.000 -0.216 0.000) 0.216 14.021 ( 0.000 0.077 0.000) 0.077 14.023 ( 0.000 -0.145 0.000) 0.145 14.050 ( 0.000 1.214 0.000) 1.214 14.067 ( 0.000 -0.512 0.000) 0.512 14.068 ( 0.000 1.692 0.000) 1.692 14.100 ( 0.000 -1.548 0.000) 1.548 14.382 ( 0.000 0.233 0.000) 0.233 14.395 ( 0.000 -1.030 0.000) 1.030 14.409 ( 0.000 1.032 0.000) 1.032 14.433 ( 0.000 -1.591 0.000) 1.591 14.471 ( 0.000 0.865 0.000) 0.865 14.486 ( 0.000 -0.783 0.000) 0.783 14.506 ( 0.000 2.840 0.000) 2.840 14.563 ( 0.000 -3.038 0.000) 3.038 17.359 ( 0.000 -0.130 0.000) 0.130 17.362 ( 0.000 -0.432 0.000) 0.432 17.411 ( 0.000 0.467 0.000) 0.467 17.420 ( 0.000 -0.566 0.000) 0.566 17.467 ( 0.000 1.871 0.000) 1.871 17.494 ( 0.000 -0.936 0.000) 0.936 17.499 ( 0.000 0.805 0.000) 0.805 17.511 ( 0.000 -0.459 0.000) 0.459 17.606 ( 0.000 0.258 0.000) 0.258 17.613 ( 0.000 -0.409 0.000) 0.409 17.614 ( 0.000 1.542 0.000) 1.542 17.633 ( 0.000 -0.427 0.000) 0.427 17.664 ( 0.000 0.722 0.000) 0.722 17.683 ( 0.000 -1.227 0.000) 1.227 17.713 ( 0.000 0.630 0.000) 0.630 17.728 ( 0.000 -0.909 0.000) 0.909 17.747 ( 0.000 0.551 0.000) 0.551 17.755 ( 0.000 -0.150 0.000) 0.150 17.761 ( 0.000 2.113 0.000) 2.113 17.798 ( 0.000 -1.597 0.000) 1.597 17.976 ( 0.000 2.612 0.000) 2.612 17.989 ( 0.000 0.789 0.000) 0.789 18.005 ( 0.000 -0.922 0.000) 0.922 18.028 ( 0.000 -2.889 0.000) 2.889 24.353 ( 0.000 -0.335 0.000) 0.335 24.361 ( 0.000 -1.144 0.000) 1.144 24.405 ( 0.000 -0.213 0.000) 0.213 24.405 ( 0.000 -0.282 0.000) 0.282 24.465 ( 0.000 0.277 0.000) 0.277 24.465 ( 0.000 0.296 0.000) 0.296 24.505 ( 0.000 1.143 0.000) 1.143 24.511 ( 0.000 0.488 0.000) 0.488 25.183 ( 0.000 0.983 0.000) 0.983 25.202 ( 0.000 -1.059 0.000) 1.059 25.300 ( 0.000 0.487 0.000) 0.487 25.308 ( 0.000 1.380 0.000) 1.380 25.310 ( 0.000 -0.604 0.000) 0.604 25.339 ( 0.000 -1.793 0.000) 1.793 25.379 ( 0.000 1.445 0.000) 1.445 25.404 ( 0.000 -1.184 0.000) 1.184 25.409 ( 0.000 1.258 0.000) 1.258 25.434 ( 0.000 -1.476 0.000) 1.476 25.551 ( 0.000 1.326 0.000) 1.326 25.569 ( 0.000 -0.265 0.000) 0.265 25.813 ( 0.000 -0.283 0.000) 0.283 25.825 ( 0.000 -1.781 0.000) 1.781 25.876 ( 0.000 0.537 0.000) 0.537 25.889 ( 0.000 -0.875 0.000) 0.875 26.150 ( 0.000 5.698 0.000) 5.698 26.251 ( 0.000 -4.963 0.000) 4.963 26.299 ( 0.000 5.021 0.000) 5.021 26.382 ( 0.000 -3.705 0.000) 3.705 26.434 ( 0.000 0.644 0.000) 0.644 26.453 ( 0.000 -1.426 0.000) 1.426 26.879 ( 0.000 2.190 0.000) 2.190 26.923 ( 0.000 -2.465 0.000) 2.465 ======================= Grid point 11 (8/27) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 7.553 12.242 0.000) 14.384 0.692 ( 11.789 10.191 0.000) 15.584 0.845 ( 4.726 -11.736 0.000) 12.652 0.881 ( 6.914 -9.670 0.000) 11.888 1.046 ( -0.324 0.159 0.000) 0.361 1.058 ( 0.282 -1.256 0.000) 1.287 1.135 ( -0.100 9.187 0.000) 9.188 1.153 ( 2.040 2.183 0.000) 2.988 1.178 ( 3.738 3.292 0.000) 4.981 1.194 ( -1.180 -1.866 0.000) 2.208 1.220 ( -5.423 1.406 0.000) 5.602 1.222 ( 3.573 0.325 0.000) 3.587 1.281 ( -3.288 4.083 0.000) 5.243 1.321 ( -2.087 4.648 0.000) 5.095 1.358 ( 0.018 1.455 0.000) 1.455 1.399 ( 1.166 -1.164 0.000) 1.647 1.403 ( 2.262 -3.427 0.000) 4.106 1.418 ( 1.015 -2.590 0.000) 2.782 1.432 ( 0.987 0.686 0.000) 1.202 1.449 ( -3.753 -1.727 0.000) 4.131 1.518 ( -3.635 1.214 0.000) 3.833 1.549 ( -3.747 -2.712 0.000) 4.626 1.563 ( -0.749 3.946 0.000) 4.017 1.613 ( -1.193 -0.917 0.000) 1.505 1.642 ( -0.544 4.734 0.000) 4.765 1.682 ( -0.509 2.318 0.000) 2.373 1.692 ( -0.304 0.790 0.000) 0.846 1.712 ( 0.335 -1.278 0.000) 1.321 1.722 ( 0.801 1.648 0.000) 1.832 1.725 ( -0.916 0.646 0.000) 1.121 1.752 ( -0.612 -1.365 0.000) 1.496 1.762 ( 3.204 -1.417 0.000) 3.503 1.801 ( 2.005 1.571 0.000) 2.547 1.808 ( -2.196 2.113 0.000) 3.047 1.819 ( -1.685 1.734 0.000) 2.418 1.833 ( -1.637 0.842 0.000) 1.841 1.852 ( -1.568 1.198 0.000) 1.974 1.879 ( -3.099 2.470 0.000) 3.963 1.881 ( 1.964 2.997 0.000) 3.584 1.916 ( 1.815 -2.872 0.000) 3.397 1.928 ( -1.904 -2.702 0.000) 3.305 1.982 ( -1.343 0.264 0.000) 1.369 1.998 ( -0.999 -2.066 0.000) 2.295 2.045 ( -0.273 -0.469 0.000) 0.543 2.054 ( 1.279 -0.503 0.000) 1.375 2.055 ( 0.909 -7.821 0.000) 7.874 2.131 ( -2.218 1.894 0.000) 2.916 2.147 ( 1.748 0.786 0.000) 1.917 2.169 ( -0.182 -1.817 0.000) 1.826 2.177 ( 1.296 -2.256 0.000) 2.602 2.259 ( 1.971 2.608 0.000) 3.269 2.273 ( -5.701 2.519 0.000) 6.233 2.285 ( 3.125 -0.092 0.000) 3.126 2.321 ( -1.620 -1.342 0.000) 2.104 2.371 ( -1.177 1.117 0.000) 1.623 2.386 ( -1.457 2.399 0.000) 2.807 2.393 ( -1.563 -0.266 0.000) 1.585 2.432 ( -1.051 -2.296 0.000) 2.525 2.444 ( 0.874 3.475 0.000) 3.584 2.463 ( -0.480 2.507 0.000) 2.553 2.465 ( -3.527 -1.682 0.000) 3.907 2.483 ( -1.200 -3.243 0.000) 3.458 2.524 ( 1.441 -3.150 0.000) 3.464 2.529 ( -1.987 -4.068 0.000) 4.527 2.602 ( -1.685 4.613 0.000) 4.911 2.624 ( 0.147 4.767 0.000) 4.770 2.694 ( -1.176 1.936 0.000) 2.265 2.717 ( -0.319 -6.350 0.000) 6.358 2.748 ( 0.285 0.694 0.000) 0.751 2.748 ( -1.212 -6.282 0.000) 6.397 2.780 ( -0.235 -8.129 0.000) 8.132 2.803 ( 0.358 -4.462 0.000) 4.477 3.059 ( 0.396 1.953 0.000) 1.992 3.060 ( 0.155 3.278 0.000) 3.281 3.095 ( 0.879 -1.892 0.000) 2.087 3.121 ( 0.939 -3.045 0.000) 3.186 3.321 ( -4.276 2.042 0.000) 4.738 3.356 ( -4.633 -1.730 0.000) 4.945 3.406 ( -7.736 1.247 0.000) 7.835 3.428 ( -8.199 -1.114 0.000) 8.274 3.469 ( 7.758 -0.032 0.000) 7.758 3.475 ( 9.062 -0.740 0.000) 9.092 3.653 ( 3.186 0.709 0.000) 3.264 3.674 ( 3.907 -1.699 0.000) 4.260 3.791 ( 1.444 2.762 0.000) 3.116 3.841 ( -0.714 0.791 0.000) 1.065 3.851 ( 0.419 -3.427 0.000) 3.452 3.857 ( 0.168 -0.811 0.000) 0.829 4.367 ( 1.498 2.842 0.000) 3.212 4.393 ( -0.278 1.418 0.000) 1.445 4.412 ( 1.174 -2.076 0.000) 2.385 4.415 ( -0.933 -0.452 0.000) 1.037 4.571 ( 1.193 0.500 0.000) 1.293 4.582 ( 1.666 -0.606 0.000) 1.773 4.733 ( -2.338 1.743 0.000) 2.916 4.733 ( 0.361 1.373 0.000) 1.419 4.748 ( -0.035 0.093 0.000) 0.099 4.750 ( -1.560 0.215 0.000) 1.574 4.784 ( -0.812 -0.518 0.000) 0.963 4.788 ( -0.462 -0.773 0.000) 0.900 4.797 ( 1.831 1.001 0.000) 2.087 4.799 ( 2.088 0.656 0.000) 2.189 4.900 ( 0.005 1.225 0.000) 1.225 4.918 ( 0.795 -0.267 0.000) 0.839 4.966 ( 1.207 1.630 0.000) 2.028 4.999 ( 2.351 -1.861 0.000) 2.998 5.027 ( 1.066 1.113 0.000) 1.541 5.051 ( 1.296 -1.341 0.000) 1.865 5.100 ( 0.669 1.065 0.000) 1.257 5.120 ( 0.547 -1.074 0.000) 1.205 5.131 ( 0.074 1.468 0.000) 1.470 5.162 ( -0.020 -1.829 0.000) 1.829 5.319 ( 1.868 5.807 0.000) 6.100 5.387 ( 3.222 2.080 0.000) 3.835 5.419 ( 3.062 -1.313 0.000) 3.332 5.423 ( 2.133 -5.468 0.000) 5.869 5.464 ( 2.518 6.170 0.000) 6.664 5.585 ( 7.042 -6.229 0.000) 9.401 5.973 ( -8.251 9.747 0.000) 12.770 6.161 ( -9.950 -9.785 0.000) 13.955 13.945 ( 1.048 0.336 0.000) 1.101 13.952 ( 1.380 -0.421 0.000) 1.442 14.020 ( -0.152 0.297 0.000) 0.333 14.025 ( 0.093 -0.187 0.000) 0.209 14.045 ( -0.502 1.183 0.000) 1.285 14.056 ( -1.154 1.394 0.000) 1.810 14.062 ( -0.499 -0.574 0.000) 0.761 14.084 ( -1.593 -1.434 0.000) 2.144 14.383 ( 0.154 0.250 0.000) 0.294 14.397 ( 0.227 -1.084 0.000) 1.107 14.403 ( -0.514 1.103 0.000) 1.217 14.427 ( -0.535 -1.537 0.000) 1.628 14.475 ( 0.368 0.923 0.000) 0.994 14.492 ( 0.528 -0.852 0.000) 1.002 14.499 ( -0.474 2.420 0.000) 2.467 14.550 ( -1.153 -2.775 0.000) 3.005 17.358 ( -0.026 0.016 0.000) 0.030 17.363 ( 0.144 -0.535 0.000) 0.554 17.399 ( -1.081 0.453 0.000) 1.172 17.409 ( -1.049 -0.653 0.000) 1.235 17.477 ( 0.796 2.175 0.000) 2.316 17.498 ( -0.121 0.984 0.000) 0.992 17.513 ( 0.216 -0.579 0.000) 0.619 17.515 ( 1.238 -1.983 0.000) 2.338 17.618 ( 1.198 0.279 0.000) 1.230 17.625 ( 1.145 -0.405 0.000) 1.215 17.629 ( 1.633 1.426 0.000) 2.168 17.648 ( 1.433 -0.463 0.000) 1.506 17.671 ( 0.593 0.564 0.000) 0.818 17.684 ( 0.073 -0.840 0.000) 0.843 17.720 ( 0.743 0.775 0.000) 1.073 17.731 ( -1.166 1.199 0.000) 1.672 17.739 ( 1.173 -1.212 0.000) 1.686 17.746 ( -0.869 -0.561 0.000) 1.035 17.766 ( 0.005 1.965 0.000) 1.965 17.802 ( 0.135 -1.730 0.000) 1.736 17.968 ( -0.785 2.542 0.000) 2.661 17.978 ( -1.184 0.817 0.000) 1.438 17.991 ( -0.911 -0.422 0.000) 1.004 18.018 ( -1.034 -2.716 0.000) 2.906 24.355 ( 0.285 -0.350 0.000) 0.451 24.362 ( 0.197 -1.069 0.000) 1.087 24.395 ( -0.877 -0.241 0.000) 0.909 24.396 ( -0.804 -0.316 0.000) 0.864 24.470 ( 0.435 0.439 0.000) 0.618 24.471 ( 0.507 0.351 0.000) 0.617 24.502 ( -0.361 1.075 0.000) 1.134 24.507 ( -0.390 0.457 0.000) 0.601 25.217 ( 2.401 1.130 0.000) 2.654 25.241 ( 2.392 -1.357 0.000) 2.750 25.266 ( -2.986 0.805 0.000) 3.093 25.282 ( -2.635 -0.882 0.000) 2.779 25.299 ( -2.486 0.266 0.000) 2.501 25.305 ( -0.936 -0.344 0.000) 0.997 25.365 ( -1.221 1.501 0.000) 1.935 25.393 ( -1.191 -1.324 0.000) 1.781 25.420 ( 2.140 2.968 0.000) 3.659 25.482 ( 4.272 -3.633 0.000) 5.608 25.550 ( -0.072 2.022 0.000) 2.023 25.576 ( 0.706 -0.330 0.000) 0.779 25.827 ( 0.907 -0.377 0.000) 0.983 25.842 ( 2.097 -1.794 0.000) 2.760 25.872 ( -0.700 1.670 0.000) 1.811 25.903 ( 1.757 -1.631 0.000) 2.397 26.189 ( 3.318 5.860 0.000) 6.734 26.301 ( 4.415 -6.053 0.000) 7.492 26.341 ( 2.287 4.102 0.000) 4.697 26.398 ( 1.218 0.802 0.000) 1.459 26.441 ( 2.059 -2.087 0.000) 2.932 26.473 ( 2.260 -2.795 0.000) 3.594 26.805 ( -6.987 1.324 0.000) 7.111 26.830 ( -8.115 -1.237 0.000) 8.209 ======================= Grid point 12 (9/27) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 10.435 8.451 0.000) 13.428 0.870 ( 6.122 6.646 0.000) 9.036 0.946 ( 3.713 -4.962 0.000) 6.198 0.979 ( 1.793 -4.491 0.000) 4.836 1.025 ( -0.689 -0.510 0.000) 0.857 1.040 ( -7.538 5.125 0.000) 9.115 1.062 ( 0.055 -2.805 0.000) 2.806 1.129 ( -4.211 -1.753 0.000) 4.561 1.167 ( -0.381 1.852 0.000) 1.891 1.186 ( -2.352 -0.558 0.000) 2.417 1.197 ( 0.866 -1.052 0.000) 1.363 1.207 ( -1.514 -2.137 0.000) 2.619 1.292 ( 0.789 3.762 0.000) 3.844 1.333 ( -0.110 4.238 0.000) 4.239 1.350 ( -0.318 -2.204 0.000) 2.227 1.371 ( -2.937 -1.071 0.000) 3.126 1.439 ( 2.164 -0.024 0.000) 2.164 1.445 ( 1.263 1.610 0.000) 2.046 1.447 ( 2.231 -0.898 0.000) 2.405 1.490 ( 0.560 -2.125 0.000) 2.197 1.526 ( 4.167 1.236 0.000) 4.347 1.537 ( 6.582 -0.034 0.000) 6.582 1.559 ( 0.192 3.321 0.000) 3.327 1.606 ( -0.306 -1.459 0.000) 1.491 1.632 ( 0.773 5.027 0.000) 5.086 1.682 ( 1.054 2.514 0.000) 2.726 1.683 ( -0.633 1.893 0.000) 1.996 1.707 ( -0.991 -0.282 0.000) 1.031 1.715 ( 0.625 0.235 0.000) 0.668 1.731 ( -0.450 3.040 0.000) 3.073 1.736 ( -0.417 1.530 0.000) 1.586 1.767 ( -1.993 2.136 0.000) 2.921 1.776 ( -2.494 2.828 0.000) 3.770 1.776 ( -2.553 2.610 0.000) 3.651 1.804 ( -1.245 -0.784 0.000) 1.471 1.807 ( -1.510 -0.783 0.000) 1.701 1.830 ( 0.865 0.947 0.000) 1.283 1.849 ( 0.549 1.705 0.000) 1.791 1.892 ( -0.361 3.165 0.000) 3.185 1.897 ( -1.510 -3.291 0.000) 3.621 1.937 ( 1.889 -4.015 0.000) 4.437 1.985 ( -0.013 -1.302 0.000) 1.302 2.001 ( 2.198 0.046 0.000) 2.199 2.002 ( -4.805 1.757 0.000) 5.116 2.044 ( -2.904 1.050 0.000) 3.088 2.064 ( -7.799 -2.576 0.000) 8.213 2.075 ( 1.126 -6.236 0.000) 6.336 2.090 ( -0.885 -2.302 0.000) 2.466 2.199 ( 0.615 0.433 0.000) 0.752 2.205 ( 3.844 -0.474 0.000) 3.873 2.208 ( -0.816 3.176 0.000) 3.279 2.286 ( -3.482 -3.956 0.000) 5.270 2.290 ( 1.643 2.321 0.000) 2.844 2.327 ( 1.260 -0.509 0.000) 1.359 2.329 ( -2.554 3.114 0.000) 4.028 2.350 ( -1.749 2.069 0.000) 2.709 2.373 ( 0.547 0.986 0.000) 1.128 2.395 ( -1.849 -1.603 0.000) 2.447 2.413 ( -0.823 -2.707 0.000) 2.829 2.418 ( -1.907 -3.220 0.000) 3.743 2.477 ( 1.517 4.201 0.000) 4.467 2.496 ( -0.007 1.932 0.000) 1.932 2.525 ( 1.828 -2.340 0.000) 2.969 2.549 ( 0.061 -3.880 0.000) 3.880 2.607 ( 1.392 3.078 0.000) 3.378 2.630 ( -0.266 3.960 0.000) 3.969 2.688 ( 1.508 2.119 0.000) 2.601 2.718 ( 0.429 -7.631 0.000) 7.644 2.729 ( -0.749 -6.090 0.000) 6.136 2.734 ( -2.047 1.598 0.000) 2.597 2.783 ( 0.735 -7.946 0.000) 7.980 2.801 ( -0.728 -5.724 0.000) 5.770 3.073 ( 0.916 2.871 0.000) 3.014 3.074 ( 0.893 3.441 0.000) 3.555 3.119 ( 1.501 -1.939 0.000) 2.453 3.133 ( 0.280 -2.672 0.000) 2.687 3.255 ( -1.713 1.057 0.000) 2.013 3.271 ( -2.970 -0.617 0.000) 3.034 3.284 ( -4.418 0.423 0.000) 4.438 3.289 ( -5.259 -0.229 0.000) 5.264 3.607 ( 5.718 1.292 0.000) 5.862 3.642 ( 7.283 -2.511 0.000) 7.703 3.673 ( -1.176 1.736 0.000) 2.097 3.717 ( -0.100 -3.107 0.000) 3.108 3.807 ( 0.156 1.978 0.000) 1.984 3.817 ( -1.438 1.948 0.000) 2.421 3.857 ( 0.247 -3.025 0.000) 3.035 3.860 ( 0.009 -2.542 0.000) 2.543 4.391 ( 0.817 2.026 0.000) 2.185 4.397 ( 0.413 0.823 0.000) 0.921 4.404 ( 0.028 0.353 0.000) 0.354 4.417 ( -0.562 -0.922 0.000) 1.080 4.610 ( 2.837 0.902 0.000) 2.977 4.631 ( 3.425 -1.360 0.000) 3.685 4.673 ( -3.584 1.556 0.000) 3.907 4.701 ( -3.524 -1.443 0.000) 3.808 4.744 ( 0.807 1.149 0.000) 1.405 4.755 ( 0.660 0.211 0.000) 0.693 4.763 ( -1.145 0.674 0.000) 1.329 4.771 ( -1.027 -0.120 0.000) 1.034 4.834 ( 2.065 1.716 0.000) 2.685 4.847 ( 2.802 0.297 0.000) 2.818 4.874 ( -2.057 2.200 0.000) 3.011 4.898 ( -2.282 -0.265 0.000) 2.297 5.022 ( 2.821 1.113 0.000) 3.033 5.041 ( 1.599 -0.918 0.000) 1.843 5.042 ( 0.263 0.899 0.000) 0.936 5.062 ( -0.323 -1.178 0.000) 1.222 5.113 ( 0.802 1.182 0.000) 1.428 5.127 ( -0.499 1.453 0.000) 1.536 5.136 ( 1.003 -1.206 0.000) 1.569 5.154 ( -0.811 -1.434 0.000) 1.648 5.360 ( 2.215 7.158 0.000) 7.493 5.396 ( -1.272 6.984 0.000) 7.099 5.472 ( 2.069 -4.686 0.000) 5.122 5.475 ( 1.914 -2.149 0.000) 2.878 5.596 ( 9.383 5.426 0.000) 10.839 5.749 ( 9.922 -9.642 0.000) 13.835 5.787 ( -10.383 7.037 0.000) 12.543 5.952 ( -11.192 -9.853 0.000) 14.911 13.974 ( 1.864 0.738 0.000) 2.004 13.989 ( 2.341 -0.877 0.000) 2.500 14.009 ( -1.432 1.014 0.000) 1.755 14.023 ( -0.446 -0.128 0.000) 0.464 14.035 ( -0.430 0.977 0.000) 1.067 14.038 ( -0.576 -0.023 0.000) 0.576 14.047 ( -1.481 -0.771 0.000) 1.670 14.050 ( -0.634 -0.599 0.000) 0.872 14.387 ( 0.271 0.414 0.000) 0.495 14.394 ( -0.411 0.807 0.000) 0.906 14.404 ( 0.490 -1.234 0.000) 1.328 14.415 ( -0.667 -1.414 0.000) 1.564 14.483 ( 0.436 1.148 0.000) 1.227 14.491 ( -0.398 1.646 0.000) 1.693 14.506 ( 0.930 -1.212 0.000) 1.527 14.526 ( -1.238 -1.985 0.000) 2.339 17.362 ( 0.492 0.209 0.000) 0.535 17.370 ( 0.624 -0.666 0.000) 0.913 17.377 ( -1.076 0.360 0.000) 1.134 17.387 ( -1.142 -0.710 0.000) 1.345 17.489 ( 0.422 2.055 0.000) 2.098 17.495 ( -0.228 1.494 0.000) 1.511 17.519 ( 0.364 -1.048 0.000) 1.109 17.524 ( -0.101 -1.689 0.000) 1.692 17.645 ( 1.386 0.177 0.000) 1.397 17.648 ( 1.120 -0.221 0.000) 1.142 17.656 ( 0.463 0.592 0.000) 0.751 17.664 ( -0.292 -0.270 0.000) 0.397 17.688 ( 1.061 0.631 0.000) 1.235 17.696 ( 1.664 -0.179 0.000) 1.674 17.709 ( -1.109 1.307 0.000) 1.714 17.726 ( -1.280 -0.557 0.000) 1.396 17.737 ( 0.997 1.345 0.000) 1.674 17.757 ( -0.902 1.959 0.000) 2.157 17.769 ( 1.738 -1.967 0.000) 2.625 17.796 ( -0.879 -2.103 0.000) 2.280 17.952 ( -0.578 2.343 0.000) 2.413 17.954 ( -0.867 1.818 0.000) 2.014 17.983 ( 0.090 -1.241 0.000) 1.244 17.995 ( -1.121 -2.173 0.000) 2.445 24.364 ( 0.592 -0.359 0.000) 0.692 24.369 ( 0.464 -0.859 0.000) 0.977 24.378 ( -0.869 -0.310 0.000) 0.923 24.380 ( -0.761 -0.565 0.000) 0.948 24.480 ( 0.640 0.656 0.000) 0.916 24.483 ( 0.750 0.379 0.000) 0.840 24.492 ( -0.598 0.893 0.000) 1.074 24.497 ( -0.673 0.402 0.000) 0.783 25.215 ( -1.382 1.205 0.000) 1.833 25.216 ( -1.623 1.051 0.000) 1.934 25.236 ( -1.430 -1.100 0.000) 1.804 25.240 ( -1.562 -1.378 0.000) 2.083 25.296 ( 2.089 1.282 0.000) 2.451 25.323 ( 2.141 -1.575 0.000) 2.658 25.336 ( -1.866 1.377 0.000) 2.319 25.362 ( -1.908 -1.444 0.000) 2.393 25.489 ( 3.945 3.978 0.000) 5.603 25.541 ( -1.354 3.176 0.000) 3.453 25.557 ( 2.907 -2.740 0.000) 3.995 25.585 ( -0.178 -0.833 0.000) 0.852 25.840 ( 0.702 2.008 0.000) 2.127 25.856 ( -0.954 3.708 0.000) 3.828 25.900 ( 3.174 -3.971 0.000) 5.084 25.931 ( 0.345 -4.214 0.000) 4.228 26.250 ( 2.962 6.866 0.000) 7.478 26.311 ( -3.368 5.997 0.000) 6.879 26.387 ( 3.949 -7.644 0.000) 8.604 26.434 ( -0.761 -6.730 0.000) 6.772 26.511 ( 6.666 2.307 0.000) 7.054 26.556 ( 5.565 -2.367 0.000) 6.047 26.653 ( -8.057 1.067 0.000) 8.127 26.676 ( -7.281 -1.463 0.000) 7.427 ======================= Grid point 25 (10/27) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 0.000 0.000 16.267) 16.267 0.348 ( 0.000 0.000 16.206) 16.206 0.640 ( 0.000 0.000 27.564) 27.564 0.981 ( 0.000 0.000 -7.793) 7.793 0.991 ( 0.000 0.000 -10.765) 10.765 1.020 ( 0.000 0.000 -0.928) 0.928 1.063 ( 0.000 0.000 -1.641) 1.641 1.112 ( 0.000 0.000 3.664) 3.664 1.132 ( 0.000 0.000 1.215) 1.215 1.196 ( 0.000 0.000 -4.770) 4.770 1.209 ( 0.000 0.000 -3.938) 3.938 1.283 ( 0.000 0.000 3.958) 3.958 1.296 ( 0.000 0.000 3.428) 3.428 1.301 ( 0.000 0.000 -5.899) 5.899 1.313 ( 0.000 0.000 -3.126) 3.126 1.356 ( 0.000 0.000 1.908) 1.908 1.372 ( 0.000 0.000 9.268) 9.268 1.409 ( 0.000 0.000 -3.125) 3.125 1.458 ( 0.000 0.000 1.576) 1.576 1.486 ( 0.000 0.000 3.396) 3.396 1.492 ( 0.000 0.000 4.685) 4.685 1.503 ( 0.000 0.000 -0.189) 0.189 1.591 ( 0.000 0.000 -2.088) 2.088 1.596 ( 0.000 0.000 3.296) 3.296 1.624 ( 0.000 0.000 -3.443) 3.443 1.640 ( 0.000 0.000 -2.311) 2.311 1.699 ( 0.000 0.000 0.357) 0.357 1.702 ( 0.000 0.000 4.369) 4.369 1.704 ( 0.000 0.000 -0.267) 0.267 1.731 ( 0.000 0.000 0.411) 0.411 1.800 ( 0.000 0.000 2.014) 2.014 1.806 ( 0.000 0.000 1.528) 1.528 1.809 ( 0.000 0.000 0.471) 0.471 1.814 ( 0.000 0.000 -13.361) 13.361 1.826 ( 0.000 0.000 -3.833) 3.833 1.851 ( 0.000 0.000 1.339) 1.339 1.873 ( 0.000 0.000 -0.523) 0.523 1.897 ( 0.000 0.000 4.003) 4.003 1.930 ( 0.000 0.000 0.461) 0.461 1.944 ( 0.000 0.000 -0.677) 0.677 1.963 ( 0.000 0.000 -0.978) 0.978 1.969 ( 0.000 0.000 1.517) 1.517 1.971 ( 0.000 0.000 0.537) 0.537 2.021 ( 0.000 0.000 0.077) 0.077 2.099 ( 0.000 0.000 0.806) 0.806 2.104 ( 0.000 0.000 2.721) 2.721 2.107 ( 0.000 0.000 0.580) 0.580 2.149 ( 0.000 0.000 -0.398) 0.398 2.155 ( 0.000 0.000 -2.188) 2.188 2.182 ( 0.000 0.000 -0.459) 0.459 2.200 ( 0.000 0.000 1.223) 1.223 2.246 ( 0.000 0.000 -1.065) 1.065 2.269 ( 0.000 0.000 2.243) 2.243 2.325 ( 0.000 0.000 1.854) 1.854 2.350 ( 0.000 0.000 -2.883) 2.883 2.408 ( 0.000 0.000 6.196) 6.196 2.409 ( 0.000 0.000 1.161) 1.161 2.414 ( 0.000 0.000 -1.401) 1.401 2.450 ( 0.000 0.000 -0.433) 0.433 2.451 ( 0.000 0.000 -2.564) 2.564 2.492 ( 0.000 0.000 0.908) 0.908 2.501 ( 0.000 0.000 -1.182) 1.182 2.567 ( 0.000 0.000 -1.722) 1.722 2.592 ( 0.000 0.000 -1.957) 1.957 2.653 ( 0.000 0.000 1.591) 1.591 2.670 ( 0.000 0.000 2.311) 2.311 2.682 ( 0.000 0.000 0.729) 0.729 2.804 ( 0.000 0.000 7.165) 7.165 2.904 ( 0.000 0.000 -2.409) 2.409 2.952 ( 0.000 0.000 -2.510) 2.510 2.966 ( 0.000 0.000 -4.353) 4.353 2.990 ( 0.000 0.000 -1.464) 1.464 3.057 ( 0.000 0.000 4.159) 4.159 3.181 ( 0.000 0.000 4.338) 4.338 3.303 ( 0.000 0.000 6.728) 6.728 3.334 ( 0.000 0.000 0.204) 0.204 3.344 ( 0.000 0.000 -2.572) 2.572 3.362 ( 0.000 0.000 -0.539) 0.539 3.363 ( 0.000 0.000 -0.295) 0.295 3.428 ( 0.000 0.000 -5.473) 5.473 3.442 ( 0.000 0.000 -5.418) 5.418 3.523 ( 0.000 0.000 -2.562) 2.562 3.607 ( 0.000 0.000 1.610) 1.610 3.636 ( 0.000 0.000 4.327) 4.327 3.700 ( 0.000 0.000 -0.546) 0.546 3.754 ( 0.000 0.000 4.155) 4.155 3.780 ( 0.000 0.000 -0.785) 0.785 3.847 ( 0.000 0.000 -0.569) 0.569 4.301 ( 0.000 0.000 3.322) 3.322 4.365 ( 0.000 0.000 -0.287) 0.287 4.376 ( 0.000 0.000 -1.874) 1.874 4.502 ( 0.000 0.000 -3.735) 3.735 4.638 ( 0.000 0.000 4.014) 4.014 4.644 ( 0.000 0.000 1.907) 1.907 4.675 ( 0.000 0.000 0.050) 0.050 4.689 ( 0.000 0.000 -0.102) 0.102 4.694 ( 0.000 0.000 0.614) 0.614 4.730 ( 0.000 0.000 -0.231) 0.231 4.776 ( 0.000 0.000 4.925) 4.925 4.796 ( 0.000 0.000 0.984) 0.984 4.799 ( 0.000 0.000 0.417) 0.417 4.819 ( 0.000 0.000 1.954) 1.954 4.850 ( 0.000 0.000 1.050) 1.050 4.903 ( 0.000 0.000 -0.214) 0.214 4.932 ( 0.000 0.000 -0.487) 0.487 4.970 ( 0.000 0.000 -2.883) 2.883 4.994 ( 0.000 0.000 5.311) 5.311 5.043 ( 0.000 0.000 0.453) 0.453 5.058 ( 0.000 0.000 1.017) 1.017 5.141 ( 0.000 0.000 2.812) 2.812 5.159 ( 0.000 0.000 1.950) 1.950 5.177 ( 0.000 0.000 2.721) 2.721 5.209 ( 0.000 0.000 0.372) 0.372 5.287 ( 0.000 0.000 -1.802) 1.802 5.313 ( 0.000 0.000 -5.206) 5.206 5.339 ( 0.000 0.000 -7.336) 7.336 5.424 ( 0.000 0.000 -6.173) 6.173 5.679 ( 0.000 0.000 -11.698) 11.698 5.845 ( 0.000 0.000 10.867) 10.867 6.259 ( 0.000 0.000 -6.241) 6.241 13.946 ( 0.000 0.000 1.167) 1.167 13.954 ( 0.000 0.000 0.905) 0.905 14.004 ( 0.000 0.000 -1.018) 1.018 14.011 ( 0.000 0.000 -1.300) 1.300 14.023 ( 0.000 0.000 0.047) 0.047 14.030 ( 0.000 0.000 -0.190) 0.190 14.080 ( 0.000 0.000 0.725) 0.725 14.117 ( 0.000 0.000 -0.770) 0.770 14.382 ( 0.000 0.000 0.515) 0.515 14.408 ( 0.000 0.000 0.191) 0.191 14.414 ( 0.000 0.000 -0.686) 0.686 14.427 ( 0.000 0.000 -0.638) 0.638 14.471 ( 0.000 0.000 0.566) 0.566 14.500 ( 0.000 0.000 -0.537) 0.537 14.500 ( 0.000 0.000 1.822) 1.822 14.601 ( 0.000 0.000 -2.095) 2.095 17.379 ( 0.000 0.000 0.696) 0.696 17.386 ( 0.000 0.000 -0.141) 0.141 17.394 ( 0.000 0.000 -0.610) 0.610 17.406 ( 0.000 0.000 0.763) 0.763 17.444 ( 0.000 0.000 0.502) 0.502 17.444 ( 0.000 0.000 -2.051) 2.051 17.483 ( 0.000 0.000 -1.048) 1.048 17.505 ( 0.000 0.000 -3.615) 3.615 17.578 ( 0.000 0.000 -0.015) 0.015 17.599 ( 0.000 0.000 -1.146) 1.146 17.616 ( 0.000 0.000 0.323) 0.323 17.633 ( 0.000 0.000 -0.201) 0.201 17.679 ( 0.000 0.000 1.582) 1.582 17.687 ( 0.000 0.000 0.356) 0.356 17.698 ( 0.000 0.000 -0.033) 0.033 17.710 ( 0.000 0.000 -0.145) 0.145 17.753 ( 0.000 0.000 3.070) 3.070 17.812 ( 0.000 0.000 2.313) 2.313 17.830 ( 0.000 0.000 -0.609) 0.609 17.848 ( 0.000 0.000 2.792) 2.792 17.899 ( 0.000 0.000 -2.003) 2.003 17.966 ( 0.000 0.000 -1.070) 1.070 17.973 ( 0.000 0.000 2.228) 2.228 18.076 ( 0.000 0.000 -1.554) 1.554 24.406 ( 0.000 0.000 -0.176) 0.176 24.411 ( 0.000 0.000 -0.399) 0.399 24.415 ( 0.000 0.000 -0.157) 0.157 24.417 ( 0.000 0.000 -0.183) 0.183 24.427 ( 0.000 0.000 0.230) 0.230 24.429 ( 0.000 0.000 0.151) 0.151 24.451 ( 0.000 0.000 0.009) 0.009 24.460 ( 0.000 0.000 -0.396) 0.396 25.177 ( 0.000 0.000 0.650) 0.650 25.196 ( 0.000 0.000 -2.069) 2.069 25.249 ( 0.000 0.000 1.467) 1.467 25.284 ( 0.000 0.000 -1.656) 1.656 25.320 ( 0.000 0.000 3.122) 3.122 25.390 ( 0.000 0.000 3.946) 3.946 25.423 ( 0.000 0.000 6.637) 6.637 25.488 ( 0.000 0.000 6.782) 6.782 25.494 ( 0.000 0.000 3.281) 3.281 25.507 ( 0.000 0.000 3.389) 3.389 25.553 ( 0.000 0.000 -0.364) 0.364 25.636 ( 0.000 0.000 0.244) 0.244 25.796 ( 0.000 0.000 -5.342) 5.342 25.806 ( 0.000 0.000 -1.060) 1.060 25.909 ( 0.000 0.000 -7.099) 7.099 25.909 ( 0.000 0.000 4.033) 4.033 26.032 ( 0.000 0.000 3.229) 3.229 26.077 ( 0.000 0.000 -6.949) 6.949 26.128 ( 0.000 0.000 -2.686) 2.686 26.256 ( 0.000 0.000 -10.884) 10.884 26.456 ( 0.000 0.000 3.747) 3.747 26.751 ( 0.000 0.000 11.273) 11.273 26.761 ( 0.000 0.000 -6.433) 6.433 27.139 ( 0.000 0.000 -5.643) 5.643 ======================= Grid point 26 (11/27) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 9.306 0.000 10.847) 14.291 0.451 ( 9.408 0.000 11.786) 15.080 0.855 ( 16.272 0.000 17.437) 23.850 0.973 ( -1.713 0.000 -8.787) 8.953 0.986 ( 0.962 0.000 -5.765) 5.845 1.044 ( -1.841 0.000 -3.550) 3.998 1.066 ( 2.435 0.000 -1.960) 3.126 1.083 ( -2.977 0.000 1.100) 3.173 1.170 ( 4.831 0.000 1.685) 5.116 1.189 ( -1.692 0.000 -1.155) 2.048 1.228 ( -0.313 0.000 1.659) 1.688 1.242 ( -0.569 0.000 1.664) 1.758 1.264 ( -2.823 0.000 0.838) 2.944 1.278 ( -1.910 0.000 -3.564) 4.043 1.318 ( 0.647 0.000 -1.952) 2.057 1.344 ( 1.117 0.000 2.724) 2.944 1.405 ( 0.449 0.000 -3.587) 3.615 1.431 ( 4.989 0.000 6.352) 8.077 1.459 ( -0.826 0.000 0.947) 1.256 1.484 ( 0.256 0.000 0.869) 0.906 1.502 ( -0.569 0.000 1.953) 2.034 1.516 ( 2.344 0.000 2.770) 3.629 1.562 ( -1.496 0.000 3.674) 3.967 1.577 ( -2.450 0.000 -2.599) 3.572 1.611 ( -1.111 0.000 -0.947) 1.459 1.615 ( -2.274 0.000 -2.213) 3.173 1.674 ( -3.929 0.000 1.213) 4.112 1.675 ( -1.099 0.000 -0.929) 1.439 1.715 ( -2.515 0.000 -0.140) 2.519 1.736 ( 0.431 0.000 0.749) 0.864 1.741 ( -1.792 0.000 1.189) 2.151 1.779 ( -2.381 0.000 1.634) 2.888 1.781 ( -4.094 0.000 1.519) 4.367 1.812 ( -1.482 0.000 1.596) 2.178 1.823 ( 0.202 0.000 -0.921) 0.943 1.864 ( 2.570 0.000 -6.485) 6.976 1.893 ( 2.592 0.000 -1.802) 3.157 1.910 ( -2.008 0.000 1.584) 2.557 1.926 ( -3.205 0.000 1.688) 3.623 1.928 ( -0.177 0.000 -0.091) 0.199 1.939 ( 0.499 0.000 -0.157) 0.524 1.957 ( 0.147 0.000 1.572) 1.579 2.005 ( 3.233 0.000 -1.336) 3.498 2.023 ( -0.031 0.000 0.476) 0.477 2.103 ( -0.514 0.000 -0.604) 0.793 2.107 ( 1.102 0.000 0.471) 1.199 2.119 ( 0.599 0.000 0.328) 0.683 2.160 ( 0.899 0.000 1.544) 1.787 2.164 ( 0.515 0.000 -0.185) 0.548 2.175 ( -0.675 0.000 -2.667) 2.751 2.224 ( 0.931 0.000 1.164) 1.490 2.235 ( -1.503 0.000 -0.528) 1.593 2.260 ( -3.132 0.000 2.589) 4.064 2.293 ( -0.803 0.000 -1.746) 1.922 2.331 ( -1.279 0.000 -3.918) 4.122 2.368 ( -2.519 0.000 1.203) 2.792 2.414 ( -1.243 0.000 0.523) 1.349 2.418 ( 1.511 0.000 6.763) 6.929 2.431 ( -4.854 0.000 1.784) 5.171 2.445 ( -0.333 0.000 -0.872) 0.934 2.462 ( 1.672 0.000 -1.816) 2.469 2.499 ( -0.435 0.000 -0.929) 1.025 2.537 ( -2.586 0.000 -1.126) 2.821 2.610 ( 1.186 0.000 -1.301) 1.760 2.631 ( -1.418 0.000 0.567) 1.527 2.666 ( 0.774 0.000 0.915) 1.198 2.679 ( -0.831 0.000 1.162) 1.428 2.728 ( -4.788 0.000 0.651) 4.832 2.910 ( -2.604 0.000 -0.333) 2.625 2.955 ( 3.134 0.000 0.517) 3.176 2.989 ( 1.798 0.000 -2.852) 3.372 2.990 ( -1.037 0.000 -0.238) 1.064 3.054 ( -0.367 0.000 3.877) 3.894 3.147 ( -5.673 0.000 7.608) 9.490 3.217 ( -1.990 0.000 3.092) 3.676 3.244 ( -1.975 0.000 3.640) 4.141 3.251 ( -3.114 0.000 -0.477) 3.150 3.328 ( -6.539 0.000 -1.925) 6.816 3.338 ( -6.086 0.000 -3.794) 7.172 3.420 ( -4.208 0.000 -4.005) 5.809 3.519 ( 10.445 0.000 0.940) 10.488 3.522 ( 4.158 0.000 1.450) 4.404 3.684 ( 1.367 0.000 3.584) 3.836 3.746 ( 3.926 0.000 -1.878) 4.352 3.773 ( 5.089 0.000 -0.912) 5.171 3.794 ( 4.454 0.000 -0.112) 4.456 3.806 ( 2.379 0.000 -2.961) 3.798 3.845 ( -0.438 0.000 -1.059) 1.146 4.308 ( 0.952 0.000 2.667) 2.832 4.368 ( 0.408 0.000 0.007) 0.408 4.448 ( 5.699 0.000 -1.309) 5.847 4.490 ( -1.682 0.000 -1.615) 2.332 4.521 ( -7.145 0.000 4.600) 8.498 4.614 ( -0.452 0.000 -0.914) 1.020 4.677 ( 0.369 0.000 -0.110) 0.384 4.685 ( -0.767 0.000 1.799) 1.956 4.693 ( 0.329 0.000 -0.127) 0.352 4.731 ( -0.133 0.000 0.071) 0.151 4.738 ( 0.173 0.000 1.826) 1.834 4.798 ( 0.622 0.000 0.319) 0.700 4.826 ( 0.041 0.000 1.184) 1.184 4.836 ( -1.416 0.000 1.213) 1.864 4.865 ( -0.592 0.000 4.999) 5.034 4.916 ( 2.465 0.000 0.712) 2.565 4.923 ( -0.985 0.000 -0.860) 1.308 5.005 ( 1.647 0.000 0.264) 1.668 5.031 ( 2.563 0.000 -0.100) 2.565 5.054 ( -0.287 0.000 0.321) 0.431 5.070 ( 2.213 0.000 -1.071) 2.459 5.117 ( -1.815 0.000 0.819) 1.991 5.166 ( -0.252 0.000 0.258) 0.360 5.183 ( 0.775 0.000 3.026) 3.123 5.203 ( -2.696 0.000 -0.888) 2.839 5.257 ( -2.360 0.000 -1.465) 2.777 5.339 ( 5.116 0.000 -3.028) 5.945 5.364 ( 5.179 0.000 -3.251) 6.115 5.603 ( -5.034 0.000 -6.693) 8.374 5.612 ( 13.280 0.000 -8.222) 15.619 5.852 ( -1.090 0.000 7.147) 7.230 6.227 ( -4.289 0.000 -7.834) 8.932 13.948 ( 0.492 0.000 0.902) 1.028 13.969 ( 1.495 0.000 0.523) 1.584 14.001 ( -0.217 0.000 -1.013) 1.036 14.012 ( -0.035 0.000 -0.843) 0.844 14.014 ( -0.843 0.000 0.176) 0.862 14.029 ( 0.083 0.000 -0.500) 0.507 14.074 ( -0.580 0.000 0.564) 0.809 14.105 ( -1.430 0.000 -0.595) 1.549 14.386 ( 0.410 0.000 0.479) 0.630 14.408 ( -0.034 0.000 0.237) 0.240 14.417 ( 0.301 0.000 -0.698) 0.760 14.430 ( 0.214 0.000 -0.731) 0.762 14.470 ( -0.036 0.000 0.753) 0.753 14.496 ( -0.422 0.000 1.658) 1.711 14.504 ( 0.541 0.000 -0.619) 0.822 14.587 ( -1.406 0.000 -1.871) 2.340 17.371 ( -0.432 0.000 0.573) 0.717 17.387 ( -0.272 0.000 -0.063) 0.280 17.397 ( 0.421 0.000 -0.888) 0.983 17.402 ( -0.149 0.000 0.867) 0.880 17.436 ( -0.764 0.000 0.573) 0.955 17.444 ( -0.536 0.000 -2.037) 2.107 17.480 ( 0.335 0.000 -2.527) 2.549 17.522 ( 0.282 0.000 -4.289) 4.298 17.587 ( 1.046 0.000 -0.279) 1.083 17.609 ( 1.078 0.000 -0.987) 1.461 17.629 ( 1.226 0.000 0.071) 1.228 17.647 ( 1.243 0.000 -0.491) 1.336 17.670 ( -1.038 0.000 0.420) 1.120 17.682 ( 0.209 0.000 1.350) 1.366 17.693 ( -0.619 0.000 -0.219) 0.657 17.712 ( -0.374 0.000 0.287) 0.471 17.775 ( 1.132 0.000 2.833) 3.051 17.803 ( -1.438 0.000 0.983) 1.742 17.839 ( 0.893 0.000 -0.493) 1.020 17.843 ( 1.112 0.000 4.321) 4.462 17.895 ( -0.432 0.000 -1.728) 1.781 17.960 ( -1.208 0.000 3.667) 3.861 17.969 ( 0.462 0.000 -1.176) 1.263 18.064 ( -1.301 0.000 -1.311) 1.847 24.406 ( 0.059 0.000 -0.189) 0.198 24.409 ( -0.129 0.000 -0.267) 0.297 24.412 ( -0.225 0.000 -0.134) 0.262 24.414 ( -0.240 0.000 -0.138) 0.277 24.432 ( 0.389 0.000 0.122) 0.408 24.434 ( 0.457 0.000 0.017) 0.457 24.449 ( -0.163 0.000 0.010) 0.163 24.458 ( -0.235 0.000 -0.377) 0.444 25.186 ( -0.639 0.000 -1.000) 1.186 25.214 ( 3.699 0.000 -0.508) 3.734 25.274 ( -0.743 0.000 -0.307) 0.804 25.296 ( 1.827 0.000 0.186) 1.836 25.335 ( 1.211 0.000 1.888) 2.243 25.344 ( -4.195 0.000 4.461) 6.124 25.442 ( 1.581 0.000 6.539) 6.728 25.443 ( -5.229 0.000 5.892) 7.877 25.474 ( -1.880 0.000 -1.197) 2.229 25.506 ( 0.622 0.000 6.137) 6.168 25.522 ( -1.049 0.000 -1.161) 1.565 25.600 ( -4.179 0.000 2.105) 4.679 25.763 ( -2.232 0.000 -4.401) 4.935 25.812 ( 3.833 0.000 -5.413) 6.632 25.872 ( -5.489 0.000 -1.474) 5.683 25.968 ( 3.244 0.000 -6.821) 7.553 25.982 ( 6.090 0.000 3.929) 7.247 26.229 ( 8.128 0.000 -3.153) 8.719 26.314 ( 9.440 0.000 -1.986) 9.647 26.335 ( 7.894 0.000 -7.051) 10.584 26.428 ( -0.469 0.000 0.612) 0.771 26.682 ( -5.590 0.000 -1.698) 5.842 26.757 ( -1.969 0.000 4.967) 5.343 26.984 ( -11.409 0.000 1.687) 11.533 ======================= Grid point 27 (12/27) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 14.275 0.000 4.226) 14.887 0.660 ( 11.828 0.000 6.362) 13.430 0.873 ( -9.541 0.000 1.296) 9.629 0.910 ( -12.084 0.000 0.941) 12.120 1.006 ( 2.129 0.000 -0.700) 2.242 1.042 ( -0.465 0.000 -0.797) 0.922 1.048 ( 3.589 0.000 -6.780) 7.672 1.140 ( -4.116 0.000 -2.416) 4.773 1.192 ( 5.538 0.000 0.312) 5.547 1.212 ( 4.049 0.000 2.191) 4.604 1.214 ( -1.423 0.000 0.494) 1.506 1.229 ( -1.999 0.000 -1.614) 2.569 1.294 ( 5.267 0.000 1.006) 5.362 1.316 ( 4.172 0.000 2.611) 4.922 1.357 ( 2.964 0.000 -1.110) 3.165 1.409 ( -1.901 0.000 1.594) 2.480 1.426 ( 6.104 0.000 3.280) 6.930 1.451 ( 1.873 0.000 -2.739) 3.318 1.480 ( -3.212 0.000 0.276) 3.224 1.485 ( -1.084 0.000 0.794) 1.344 1.508 ( -2.461 0.000 -0.873) 2.611 1.509 ( 1.419 0.000 1.225) 1.875 1.533 ( -1.302 0.000 -0.154) 1.311 1.543 ( 1.976 0.000 0.711) 2.100 1.569 ( -0.666 0.000 -0.944) 1.155 1.602 ( -0.190 0.000 1.178) 1.193 1.620 ( -1.363 0.000 1.865) 2.310 1.636 ( -3.568 0.000 2.193) 4.188 1.664 ( -1.784 0.000 4.274) 4.631 1.706 ( 1.630 0.000 -2.123) 2.677 1.721 ( -3.442 0.000 3.443) 4.869 1.737 ( 1.774 0.000 2.851) 3.358 1.769 ( -2.861 0.000 -1.577) 3.267 1.807 ( 0.335 0.000 4.112) 4.126 1.815 ( 1.812 0.000 -0.044) 1.813 1.847 ( -2.709 0.000 1.561) 3.127 1.861 ( -1.783 0.000 -0.694) 1.914 1.897 ( 0.155 0.000 -1.045) 1.056 1.923 ( -0.721 0.000 -1.805) 1.944 1.924 ( 0.075 0.000 0.747) 0.751 1.935 ( -0.725 0.000 -0.225) 0.759 1.951 ( -10.763 0.000 3.180) 11.223 2.002 ( 2.672 0.000 0.349) 2.695 2.038 ( -0.666 0.000 0.727) 0.986 2.075 ( 1.487 0.000 0.686) 1.638 2.115 ( 2.871 0.000 -2.377) 3.727 2.121 ( -2.054 0.000 -1.857) 2.769 2.153 ( -1.161 0.000 -1.429) 1.841 2.165 ( 3.308 0.000 -1.650) 3.697 2.176 ( 0.213 0.000 1.174) 1.193 2.199 ( -2.216 0.000 -0.762) 2.343 2.220 ( -1.904 0.000 -0.123) 1.908 2.263 ( 2.904 0.000 0.520) 2.950 2.300 ( -0.349 0.000 -0.181) 0.393 2.313 ( -0.434 0.000 0.397) 0.588 2.331 ( -1.659 0.000 1.386) 2.162 2.351 ( -1.373 0.000 1.244) 1.852 2.376 ( -2.351 0.000 0.904) 2.519 2.452 ( 1.037 0.000 -0.154) 1.048 2.455 ( 1.781 0.000 3.460) 3.892 2.484 ( -0.866 0.000 -0.623) 1.067 2.498 ( -1.668 0.000 -0.046) 1.669 2.531 ( 4.881 0.000 -5.357) 7.247 2.609 ( -2.298 0.000 -3.871) 4.502 2.628 ( 0.830 0.000 0.099) 0.836 2.654 ( -1.604 0.000 0.725) 1.760 2.668 ( -0.161 0.000 -1.409) 1.418 2.676 ( -0.634 0.000 -0.127) 0.646 2.894 ( 1.112 0.000 1.788) 2.106 2.943 ( -3.370 0.000 1.937) 3.887 3.003 ( 1.736 0.000 0.041) 1.737 3.015 ( 0.593 0.000 -1.467) 1.582 3.046 ( -0.021 0.000 3.630) 3.630 3.066 ( -2.363 0.000 4.586) 5.159 3.214 ( 0.367 0.000 2.364) 2.392 3.221 ( -0.659 0.000 -0.892) 1.109 3.223 ( -0.594 0.000 2.957) 3.016 3.237 ( -2.089 0.000 -0.956) 2.297 3.247 ( -2.009 0.000 -1.386) 2.440 3.302 ( -5.910 0.000 -0.326) 5.919 3.617 ( 4.340 0.000 2.263) 4.895 3.676 ( -1.867 0.000 3.114) 3.631 3.695 ( 7.241 0.000 0.427) 7.254 3.775 ( -0.728 0.000 0.949) 1.196 3.828 ( -0.796 0.000 -2.604) 2.722 3.828 ( -0.030 0.000 -2.764) 2.764 3.848 ( 2.854 0.000 -1.854) 3.403 3.865 ( 1.494 0.000 -2.631) 3.026 4.341 ( 2.605 0.000 2.481) 3.598 4.387 ( 1.699 0.000 0.332) 1.731 4.408 ( -4.439 0.000 4.044) 6.004 4.435 ( -3.257 0.000 0.353) 3.276 4.564 ( 5.470 0.000 -0.746) 5.520 4.646 ( -2.956 0.000 1.068) 3.143 4.675 ( 5.103 0.000 -2.588) 5.722 4.701 ( 0.447 0.000 -0.456) 0.639 4.702 ( 1.650 0.000 0.895) 1.877 4.728 ( 0.506 0.000 0.543) 0.742 4.737 ( -1.253 0.000 1.426) 1.898 4.792 ( -3.329 0.000 0.617) 3.386 4.809 ( -0.135 0.000 1.645) 1.651 4.825 ( 2.123 0.000 0.391) 2.159 4.834 ( -1.951 0.000 2.521) 3.188 4.884 ( -3.373 0.000 -0.207) 3.379 5.002 ( 5.461 0.000 0.724) 5.509 5.023 ( 0.755 0.000 -0.065) 0.758 5.042 ( -1.092 0.000 -0.545) 1.220 5.066 ( 1.055 0.000 -0.894) 1.383 5.082 ( -1.627 0.000 -1.116) 1.973 5.101 ( 1.191 0.000 -1.515) 1.927 5.124 ( -4.358 0.000 -1.505) 4.610 5.132 ( -2.346 0.000 -1.671) 2.880 5.207 ( 1.567 0.000 3.722) 4.038 5.235 ( -1.174 0.000 3.906) 4.079 5.420 ( 3.128 0.000 -4.840) 5.763 5.452 ( 0.470 0.000 -5.052) 5.074 5.612 ( 7.668 0.000 2.251) 7.991 5.773 ( -7.083 0.000 4.940) 8.636 5.869 ( 13.044 0.000 -8.350) 15.487 6.090 ( -9.784 0.000 -8.166) 12.744 13.965 ( 1.163 0.000 0.509) 1.270 13.988 ( -0.940 0.000 0.128) 0.949 14.000 ( 0.151 0.000 -0.748) 0.763 14.006 ( -0.443 0.000 -0.475) 0.650 14.014 ( 2.250 0.000 0.243) 2.263 14.039 ( 0.882 0.000 -0.589) 1.060 14.058 ( -1.042 0.000 0.028) 1.042 14.065 ( -2.610 0.000 -0.232) 2.620 14.396 ( 0.565 0.000 0.403) 0.694 14.405 ( -0.333 0.000 0.325) 0.465 14.424 ( 0.433 0.000 -0.739) 0.857 14.431 ( -0.170 0.000 -0.818) 0.836 14.473 ( 0.444 0.000 1.076) 1.164 14.485 ( -0.673 0.000 1.335) 1.495 14.522 ( 1.352 0.000 -0.907) 1.627 14.554 ( -1.871 0.000 -1.361) 2.313 17.368 ( 0.107 0.000 0.504) 0.516 17.376 ( -0.654 0.000 0.306) 0.722 17.406 ( 0.501 0.000 0.686) 0.849 17.409 ( 0.818 0.000 -1.441) 1.657 17.419 ( -0.868 0.000 0.654) 1.087 17.427 ( -1.006 0.000 -1.804) 2.065 17.493 ( 0.966 0.000 -3.212) 3.354 17.513 ( -0.946 0.000 -3.699) 3.819 17.614 ( 1.587 0.000 -0.460) 1.653 17.636 ( 1.613 0.000 -0.874) 1.834 17.644 ( -1.534 0.000 -0.080) 1.536 17.654 ( 0.806 0.000 -0.212) 0.833 17.674 ( -0.856 0.000 -0.155) 0.870 17.676 ( 1.463 0.000 -0.451) 1.531 17.681 ( -0.537 0.000 0.598) 0.804 17.700 ( -0.943 0.000 -0.054) 0.944 17.779 ( -0.345 0.000 3.066) 3.086 17.781 ( -0.411 0.000 2.913) 2.941 17.860 ( 1.200 0.000 -0.623) 1.352 17.882 ( -0.979 0.000 -1.100) 1.472 17.884 ( 2.547 0.000 3.418) 4.263 17.929 ( -2.055 0.000 3.896) 4.404 17.989 ( 1.764 0.000 -1.121) 2.090 18.029 ( -2.181 0.000 -1.014) 2.406 24.407 ( -0.002 0.000 -0.184) 0.184 24.408 ( 0.090 0.000 -0.203) 0.222 24.408 ( -0.137 0.000 -0.156) 0.207 24.410 ( -0.142 0.000 -0.176) 0.226 24.439 ( 0.348 0.000 0.049) 0.351 24.443 ( 0.489 0.000 -0.177) 0.520 24.445 ( -0.273 0.000 0.017) 0.273 24.452 ( -0.393 0.000 -0.309) 0.500 25.192 ( 1.623 0.000 1.482) 2.198 25.250 ( -3.973 0.000 3.597) 5.359 25.280 ( 0.865 0.000 2.396) 2.548 25.288 ( 3.097 0.000 -0.066) 3.098 25.313 ( 0.154 0.000 0.503) 0.527 25.338 ( -4.789 0.000 4.081) 6.291 25.352 ( 1.445 0.000 0.295) 1.475 25.406 ( -3.357 0.000 0.522) 3.397 25.497 ( 1.839 0.000 2.091) 2.785 25.515 ( 0.218 0.000 -0.114) 0.246 25.515 ( -0.070 0.000 6.102) 6.102 25.535 ( -2.117 0.000 0.485) 2.172 25.747 ( 0.909 0.000 -3.861) 3.966 25.792 ( -3.384 0.000 -2.920) 4.470 25.914 ( 5.571 0.000 -6.324) 8.428 25.988 ( -1.587 0.000 -7.352) 7.522 26.122 ( 8.170 0.000 4.877) 9.515 26.274 ( -7.156 0.000 5.542) 9.051 26.387 ( 8.339 0.000 -5.409) 9.940 26.502 ( 5.027 0.000 -1.182) 5.164 26.564 ( -3.212 0.000 -3.646) 4.859 26.580 ( 10.653 0.000 -3.442) 11.195 26.678 ( -6.252 0.000 4.143) 7.500 26.779 ( -10.317 0.000 0.638) 10.337 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.20 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 0.000 8.614 12.624) 15.283 0.519 ( 0.000 10.983 13.376) 17.307 0.829 ( 0.000 18.727 16.843) 25.186 0.995 ( 0.000 -0.471 -4.290) 4.316 0.999 ( 0.000 0.200 -5.936) 5.939 1.010 ( 0.000 -3.146 -1.975) 3.714 1.040 ( 0.000 -6.171 2.415) 6.627 1.067 ( 0.000 2.336 -1.703) 2.891 1.144 ( 0.000 0.958 -0.441) 1.055 1.191 ( 0.000 -0.052 -5.032) 5.032 1.230 ( 0.000 1.806 -2.430) 3.028 1.238 ( 0.000 -3.038 -1.644) 3.454 1.244 ( 0.000 -1.079 2.184) 2.436 1.290 ( 0.000 -0.276 4.346) 4.355 1.315 ( 0.000 -0.583 -0.825) 1.011 1.384 ( 0.000 2.447 1.848) 3.066 1.418 ( 0.000 2.255 2.468) 3.343 1.447 ( 0.000 0.815 0.790) 1.135 1.463 ( 0.000 -2.306 -0.642) 2.393 1.477 ( 0.000 1.927 -0.680) 2.043 1.498 ( 0.000 3.069 2.463) 3.935 1.546 ( 0.000 3.538 2.866) 4.553 1.591 ( 0.000 -2.242 -2.772) 3.565 1.606 ( 0.000 1.454 1.031) 1.782 1.637 ( 0.000 2.872 0.916) 3.014 1.659 ( 0.000 0.998 -2.529) 2.719 1.690 ( 0.000 -0.742 3.348) 3.430 1.704 ( 0.000 0.425 -0.291) 0.515 1.712 ( 0.000 0.697 0.184) 0.721 1.721 ( 0.000 -0.355 0.393) 0.529 1.775 ( 0.000 -2.904 -2.696) 3.962 1.800 ( 0.000 -0.716 0.604) 0.937 1.811 ( 0.000 -1.427 -0.641) 1.565 1.824 ( 0.000 0.905 -1.881) 2.088 1.827 ( 0.000 1.491 1.195) 1.911 1.846 ( 0.000 -0.417 0.840) 0.937 1.870 ( 0.000 -1.610 2.955) 3.365 1.875 ( 0.000 2.674 -4.519) 5.251 1.899 ( 0.000 -3.294 1.724) 3.718 1.925 ( 0.000 -1.814 -0.501) 1.882 1.956 ( 0.000 -1.606 1.452) 2.165 1.971 ( 0.000 2.231 -3.158) 3.866 2.005 ( 0.000 2.680 1.796) 3.226 2.057 ( 0.000 0.720 2.415) 2.520 2.103 ( 0.000 0.026 2.144) 2.144 2.112 ( 0.000 0.951 -0.077) 0.955 2.124 ( 0.000 0.969 -0.371) 1.038 2.152 ( 0.000 -0.522 1.359) 1.455 2.170 ( 0.000 -0.503 -3.090) 3.130 2.175 ( 0.000 1.997 -1.023) 2.243 2.202 ( 0.000 -0.101 0.199) 0.223 2.215 ( 0.000 -0.372 0.455) 0.588 2.317 ( 0.000 0.040 4.187) 4.188 2.326 ( 0.000 3.206 -1.853) 3.703 2.370 ( 0.000 -0.563 -4.457) 4.492 2.383 ( 0.000 0.597 2.747) 2.811 2.393 ( 0.000 -1.549 2.713) 3.124 2.423 ( 0.000 -1.378 -2.505) 2.859 2.425 ( 0.000 0.783 0.818) 1.132 2.453 ( 0.000 -0.918 -1.040) 1.387 2.492 ( 0.000 -0.723 0.035) 0.724 2.499 ( 0.000 -0.561 -1.734) 1.822 2.559 ( 0.000 -4.181 -1.693) 4.511 2.562 ( 0.000 -1.077 -2.055) 2.321 2.640 ( 0.000 -1.156 1.986) 2.298 2.655 ( 0.000 -0.730 2.922) 3.012 2.684 ( 0.000 0.763 0.453) 0.887 2.793 ( 0.000 -0.311 5.936) 5.944 2.865 ( 0.000 -4.137 -1.532) 4.412 2.884 ( 0.000 -6.439 -2.142) 6.786 2.908 ( 0.000 -5.996 -3.310) 6.849 2.923 ( 0.000 -6.844 0.058) 6.844 3.049 ( 0.000 -0.006 4.265) 4.265 3.175 ( 0.000 -0.557 4.347) 4.383 3.206 ( 0.000 -5.086 6.688) 8.402 3.220 ( 0.000 -5.594 5.480) 7.831 3.343 ( 0.000 0.897 -0.033) 0.898 3.363 ( 0.000 0.111 -0.523) 0.534 3.367 ( 0.000 0.020 -0.298) 0.299 3.397 ( 0.000 -0.755 -2.303) 2.423 3.472 ( 0.000 2.648 -3.419) 4.325 3.527 ( 0.000 0.532 -2.728) 2.780 3.598 ( 0.000 -1.783 0.189) 1.793 3.636 ( 0.000 -3.707 -0.564) 3.750 3.764 ( 0.000 1.014 3.413) 3.560 3.779 ( 0.000 4.956 -2.767) 5.676 3.827 ( 0.000 1.962 -1.810) 2.669 3.847 ( 0.000 -0.060 -0.705) 0.708 4.336 ( 0.000 2.938 3.830) 4.828 4.365 ( 0.000 0.535 -0.048) 0.537 4.400 ( 0.000 1.909 -0.941) 2.128 4.530 ( 0.000 2.659 0.336) 2.680 4.576 ( 0.000 -3.795 3.890) 5.434 4.631 ( 0.000 -0.667 4.222) 4.275 4.696 ( 0.000 0.987 -0.485) 1.100 4.710 ( 0.000 1.528 0.176) 1.538 4.725 ( 0.000 1.599 -1.355) 2.096 4.743 ( 0.000 1.325 0.177) 1.337 4.788 ( 0.000 -0.487 0.720) 0.869 4.794 ( 0.000 1.299 3.633) 3.858 4.815 ( 0.000 -0.258 0.234) 0.348 4.819 ( 0.000 0.160 1.937) 1.944 4.890 ( 0.000 1.468 -1.836) 2.350 4.903 ( 0.000 1.062 -1.006) 1.463 4.933 ( 0.000 0.058 -1.070) 1.072 4.981 ( 0.000 -1.375 5.139) 5.320 5.006 ( 0.000 3.779 -2.228) 4.387 5.052 ( 0.000 0.618 1.546) 1.665 5.058 ( 0.000 0.088 0.940) 0.945 5.121 ( 0.000 -0.396 1.396) 1.451 5.169 ( 0.000 -0.826 2.297) 2.441 5.200 ( 0.000 -0.963 0.785) 1.242 5.209 ( 0.000 3.060 1.177) 3.279 5.299 ( 0.000 -0.998 -4.426) 4.537 5.314 ( 0.000 3.464 0.440) 3.492 5.359 ( 0.000 1.526 -8.438) 8.575 5.419 ( 0.000 -0.343 -6.215) 6.224 5.740 ( 0.000 -8.229 13.517) 15.825 5.748 ( 0.000 7.060 -11.633) 13.608 6.241 ( 0.000 -3.978 -11.504) 12.172 13.945 ( 0.000 0.024 1.153) 1.153 13.953 ( 0.000 -0.123 0.924) 0.932 14.006 ( 0.000 0.095 -1.132) 1.136 14.010 ( 0.000 -0.073 -1.279) 1.281 14.031 ( 0.000 0.924 0.183) 0.942 14.040 ( 0.000 1.012 -0.215) 1.035 14.079 ( 0.000 -0.149 0.634) 0.651 14.112 ( 0.000 -0.565 -0.709) 0.907 14.385 ( 0.000 0.624 0.092) 0.631 14.395 ( 0.000 -0.850 0.503) 0.987 14.408 ( 0.000 -0.539 -0.553) 0.772 14.432 ( 0.000 0.024 -1.092) 1.092 14.472 ( 0.000 0.339 0.341) 0.480 14.492 ( 0.000 -0.716 1.786) 1.924 14.495 ( 0.000 -0.462 -0.437) 0.636 14.585 ( 0.000 -1.667 -1.993) 2.598 17.373 ( 0.000 -0.489 0.691) 0.846 17.376 ( 0.000 -0.677 0.234) 0.716 17.396 ( 0.000 0.314 -0.627) 0.701 17.426 ( 0.000 -0.852 -0.844) 1.199 17.427 ( 0.000 1.716 0.166) 1.724 17.464 ( 0.000 0.994 -0.755) 1.248 17.489 ( 0.000 0.419 -1.050) 1.131 17.498 ( 0.000 -0.424 -2.521) 2.556 17.586 ( 0.000 0.851 -0.085) 0.855 17.601 ( 0.000 0.215 -0.958) 0.981 17.613 ( 0.000 -0.384 0.487) 0.620 17.632 ( 0.000 -0.101 -0.343) 0.357 17.678 ( 0.000 -0.026 1.463) 1.463 17.679 ( 0.000 -0.000 0.411) 0.411 17.699 ( 0.000 -0.097 -0.360) 0.373 17.710 ( 0.000 -0.041 -0.206) 0.210 17.767 ( 0.000 1.443 3.214) 3.523 17.809 ( 0.000 -0.203 2.373) 2.381 17.837 ( 0.000 -0.008 2.610) 2.610 17.845 ( 0.000 -0.291 3.022) 3.036 17.911 ( 0.000 1.237 -2.058) 2.401 17.970 ( 0.000 0.480 -1.065) 1.168 17.978 ( 0.000 0.110 -0.963) 0.969 18.060 ( 0.000 -1.723 -1.616) 2.362 24.378 ( 0.000 -1.493 0.437) 1.556 24.394 ( 0.000 -1.671 0.267) 1.692 24.407 ( 0.000 -0.423 -0.666) 0.789 24.408 ( 0.000 -0.532 -0.280) 0.601 24.445 ( 0.000 1.381 -0.043) 1.382 24.458 ( 0.000 0.581 0.103) 0.590 24.464 ( 0.000 2.172 -0.529) 2.235 24.481 ( 0.000 1.412 -0.746) 1.597 25.185 ( 0.000 0.799 0.764) 1.105 25.211 ( 0.000 1.119 -2.463) 2.705 25.243 ( 0.000 -0.696 1.440) 1.600 25.277 ( 0.000 -0.759 -1.608) 1.778 25.328 ( 0.000 1.024 3.398) 3.549 25.425 ( 0.000 0.180 5.298) 5.301 25.447 ( 0.000 3.650 3.738) 5.224 25.454 ( 0.000 -2.597 4.429) 5.135 25.508 ( 0.000 0.104 4.244) 4.246 25.509 ( 0.000 1.847 2.290) 2.942 25.579 ( 0.000 -4.380 3.352) 5.515 25.581 ( 0.000 2.078 2.925) 3.588 25.780 ( 0.000 -1.449 -5.270) 5.465 25.801 ( 0.000 -0.638 -0.923) 1.122 25.920 ( 0.000 0.593 4.717) 4.754 25.921 ( 0.000 0.913 -4.717) 4.805 26.033 ( 0.000 0.673 0.879) 1.107 26.091 ( 0.000 0.742 -11.091) 11.116 26.166 ( 0.000 3.399 -3.653) 4.990 26.280 ( 0.000 1.473 -10.491) 10.594 26.465 ( 0.000 1.030 4.118) 4.245 26.696 ( 0.000 -5.363 10.631) 11.907 26.771 ( 0.000 1.089 -6.524) 6.614 27.000 ( 0.000 -9.519 -1.570) 9.647 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.20 0.20 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 7.961 7.882 8.582) 14.112 0.627 ( 7.562 12.517 8.545) 16.937 0.943 ( 6.837 6.233 5.034) 10.532 0.990 ( 2.289 4.147 -0.755) 4.796 1.022 ( 1.185 1.780 -1.944) 2.890 1.033 ( 1.705 -1.055 -0.613) 2.096 1.072 ( 1.625 -2.314 0.539) 2.878 1.085 ( 2.384 -3.067 -0.376) 3.903 1.109 ( -1.149 1.458 -4.010) 4.419 1.187 ( -2.268 -0.903 -0.766) 2.559 1.221 ( -2.458 -2.047 -0.499) 3.237 1.244 ( 1.909 1.307 -1.254) 2.632 1.262 ( 1.411 1.035 3.055) 3.521 1.274 ( -0.720 0.191 2.525) 2.633 1.318 ( 0.509 1.120 -1.291) 1.783 1.334 ( -2.433 0.235 0.925) 2.613 1.439 ( 1.633 0.645 1.878) 2.571 1.441 ( -0.129 0.145 -0.595) 0.626 1.475 ( 1.258 0.375 -0.646) 1.463 1.488 ( 0.703 0.529 1.815) 2.017 1.509 ( 0.399 1.281 1.836) 2.274 1.545 ( -1.859 1.059 0.447) 2.186 1.558 ( 0.509 2.915 2.504) 3.876 1.584 ( -1.254 -1.738 -0.026) 2.143 1.602 ( -3.509 1.684 -1.128) 4.052 1.643 ( -1.700 1.531 0.015) 2.288 1.668 ( -1.999 -0.077 2.092) 2.895 1.687 ( -1.762 1.724 -1.624) 2.952 1.719 ( -1.943 0.782 -0.842) 2.258 1.730 ( 1.354 -0.356 0.734) 1.580 1.752 ( -0.666 0.171 -0.149) 0.704 1.781 ( -2.159 -0.061 2.105) 3.015 1.803 ( -2.153 0.786 0.020) 2.292 1.808 ( -1.339 0.851 0.813) 1.783 1.828 ( -1.105 0.505 2.810) 3.061 1.835 ( 1.133 -0.824 -1.704) 2.206 1.875 ( 0.142 -1.766 0.801) 1.944 1.900 ( 0.407 -1.805 1.256) 2.237 1.902 ( -0.732 -1.485 1.142) 2.011 1.916 ( 0.486 0.110 -2.362) 2.414 1.945 ( 0.748 0.245 -1.204) 1.439 1.984 ( -0.632 0.511 2.509) 2.637 2.004 ( 2.132 1.607 -3.018) 4.029 2.052 ( -0.632 0.608 1.503) 1.740 2.086 ( -1.535 0.137 0.028) 1.542 2.091 ( -0.128 -1.673 0.409) 1.728 2.144 ( 0.306 0.753 -0.948) 1.248 2.147 ( 1.039 -0.398 1.503) 1.870 2.163 ( -0.865 -0.855 -1.892) 2.250 2.192 ( -0.281 1.733 -1.112) 2.078 2.221 ( 1.723 0.647 -0.317) 1.868 2.253 ( 2.697 0.220 0.188) 2.713 2.272 ( -5.342 2.154 0.771) 5.811 2.318 ( -1.287 2.455 -2.221) 3.552 2.342 ( -1.679 -0.638 -3.298) 3.755 2.369 ( 0.036 -0.350 4.635) 4.648 2.386 ( -2.297 -0.312 1.165) 2.595 2.413 ( 0.715 -0.032 2.979) 3.064 2.432 ( -2.285 0.361 0.311) 2.334 2.455 ( 2.724 -0.245 -2.855) 3.953 2.468 ( -1.474 0.331 0.529) 1.601 2.496 ( -0.396 -0.436 -1.325) 1.450 2.547 ( -2.361 1.175 -0.614) 2.707 2.574 ( 1.160 -4.314 -0.852) 4.548 2.599 ( -2.234 -3.076 1.027) 3.938 2.645 ( 0.079 -1.934 1.604) 2.514 2.674 ( -1.247 0.073 0.679) 1.422 2.725 ( -4.535 0.755 -0.274) 4.606 2.857 ( -1.658 -5.159 -0.199) 5.422 2.898 ( 1.567 -6.374 0.198) 6.567 2.911 ( 0.006 -7.610 -1.082) 7.687 2.927 ( 0.199 -5.977 -0.255) 5.986 3.054 ( 0.339 0.489 4.157) 4.199 3.124 ( -3.591 -0.461 6.619) 7.545 3.189 ( -0.908 -2.462 3.329) 4.239 3.201 ( -0.364 -2.502 3.046) 3.959 3.279 ( -4.106 1.604 -0.164) 4.411 3.331 ( -5.685 -0.061 -2.770) 6.324 3.356 ( -4.593 1.177 -2.665) 5.439 3.405 ( -2.478 -1.160 -3.855) 4.727 3.509 ( 6.922 -0.437 1.910) 7.194 3.523 ( 4.478 -0.129 1.817) 4.834 3.662 ( 2.564 -1.442 0.732) 3.032 3.699 ( 4.420 -3.849 -1.785) 6.127 3.766 ( 1.562 1.271 0.613) 2.105 3.812 ( 1.092 1.137 -0.938) 1.835 3.840 ( 1.275 0.495 -1.922) 2.359 3.861 ( 1.297 0.642 -1.209) 1.886 4.343 ( 0.892 2.904 2.825) 4.149 4.383 ( 0.969 1.458 0.758) 1.908 4.431 ( 2.826 -0.202 -0.315) 2.851 4.505 ( -3.937 0.976 6.656) 7.794 4.560 ( 1.752 0.835 -3.494) 3.997 4.620 ( -1.387 0.695 2.844) 3.240 4.687 ( -1.264 0.889 -0.277) 1.570 4.708 ( -0.141 1.718 -0.202) 1.736 4.721 ( -0.175 2.850 -1.196) 3.096 4.741 ( -0.132 1.261 0.320) 1.308 4.754 ( -0.202 1.125 1.330) 1.754 4.798 ( 0.309 0.080 0.297) 0.436 4.815 ( -0.628 -0.479 1.451) 1.653 4.845 ( 0.360 -0.083 2.606) 2.632 4.877 ( -1.629 1.328 0.943) 2.304 4.915 ( 1.314 0.547 0.146) 1.431 4.943 ( 0.471 1.188 0.160) 1.288 5.005 ( 1.995 -0.474 1.186) 2.369 5.032 ( 1.464 0.874 -0.205) 1.718 5.059 ( 0.755 0.327 -0.773) 1.130 5.072 ( 1.242 0.100 0.681) 1.419 5.111 ( -1.033 -0.052 0.317) 1.082 5.169 ( -0.134 -0.872 1.499) 1.739 5.194 ( -1.409 -0.993 -0.229) 1.739 5.223 ( 1.006 4.224 1.087) 4.477 5.287 ( -1.719 3.230 -3.210) 4.867 5.353 ( 3.682 0.648 -2.353) 4.418 5.358 ( 5.830 0.721 -2.441) 6.362 5.583 ( 11.512 -2.993 -7.629) 14.131 5.643 ( -5.546 2.733 -2.049) 6.514 5.790 ( 0.050 -3.823 3.162) 4.962 6.175 ( -6.230 -5.600 -9.290) 12.509 13.950 ( 0.598 0.197 0.915) 1.111 13.966 ( 1.413 -0.226 0.659) 1.576 14.004 ( -0.171 0.210 -1.019) 1.054 14.013 ( 0.164 0.041 -0.962) 0.977 14.023 ( -0.719 0.956 0.103) 1.201 14.034 ( -0.407 0.655 -0.322) 0.836 14.073 ( -0.626 -0.204 0.469) 0.809 14.099 ( -1.476 -0.669 -0.525) 1.703 14.386 ( 0.207 0.312 0.246) 0.448 14.396 ( 0.052 -0.814 0.473) 0.943 14.411 ( 0.309 -0.606 -0.534) 0.865 14.432 ( -0.054 -0.164 -1.043) 1.057 14.472 ( 0.024 0.357 0.538) 0.646 14.490 ( -0.223 -0.493 1.535) 1.627 14.500 ( 0.525 -0.473 -0.521) 0.878 14.572 ( -1.257 -1.519 -1.739) 2.629 17.368 ( -0.288 -0.304 0.620) 0.748 17.379 ( 0.229 -0.775 0.209) 0.835 17.390 ( -0.629 0.134 -0.254) 0.691 17.419 ( -0.655 -0.592 -0.635) 1.088 17.429 ( 0.105 1.436 -0.133) 1.445 17.461 ( -0.445 1.128 -1.088) 1.629 17.482 ( 0.155 0.135 -2.237) 2.246 17.515 ( 0.416 -0.582 -3.128) 3.209 17.596 ( 1.071 0.907 -0.241) 1.424 17.610 ( 1.077 0.123 -0.748) 1.317 17.626 ( 1.107 -0.313 0.200) 1.168 17.647 ( 1.295 -0.094 -0.571) 1.419 17.676 ( -0.254 0.661 0.140) 0.722 17.682 ( 0.199 -0.038 1.229) 1.245 17.692 ( -0.511 0.029 -0.277) 0.581 17.717 ( -0.135 0.264 -0.337) 0.449 17.776 ( 1.003 0.460 3.248) 3.430 17.797 ( -0.983 -0.091 2.390) 2.586 17.838 ( 0.235 -0.267 4.306) 4.321 17.855 ( 0.985 0.299 1.116) 1.519 17.908 ( -0.303 1.306 -1.774) 2.224 17.952 ( -1.338 -0.071 0.183) 1.352 17.979 ( -0.019 0.356 -0.609) 0.705 18.048 ( -1.250 -1.669 -1.329) 2.473 24.380 ( 0.130 -1.456 0.366) 1.507 24.393 ( -0.076 -1.587 0.173) 1.598 24.401 ( -0.475 -0.604 -0.309) 0.828 24.403 ( -0.458 -0.663 -0.192) 0.829 24.451 ( 0.482 1.301 -0.071) 1.390 24.458 ( 0.088 0.774 0.049) 0.781 24.464 ( -0.017 1.996 -0.440) 2.044 24.479 ( -0.241 1.395 -0.688) 1.574 25.195 ( -0.501 0.875 -0.749) 1.256 25.223 ( 3.182 0.927 -0.474) 3.348 25.266 ( -0.542 -0.911 -0.366) 1.122 25.288 ( 2.634 -0.968 0.283) 2.821 25.323 ( -0.705 0.624 2.965) 3.111 25.376 ( -3.984 1.172 4.375) 6.032 25.420 ( -3.162 -1.039 5.141) 6.124 25.462 ( -2.719 -1.422 0.994) 3.226 25.479 ( -0.239 2.361 6.780) 7.184 25.508 ( -0.014 1.256 2.954) 3.210 25.535 ( 0.681 0.647 0.609) 1.119 25.619 ( -0.891 0.834 3.385) 3.599 25.764 ( -1.283 0.102 -4.978) 5.142 25.788 ( 1.077 -1.417 -4.904) 5.217 25.869 ( -3.323 -0.092 -2.631) 4.239 25.949 ( 1.703 -1.617 -1.164) 2.621 26.039 ( 4.961 4.725 -1.863) 7.100 26.248 ( 7.368 1.946 -2.972) 8.179 26.271 ( 10.259 -2.839 -3.762) 11.290 26.359 ( 6.720 0.740 -5.797) 8.906 26.438 ( -1.540 1.145 1.682) 2.552 26.662 ( -3.968 -3.119 3.975) 6.424 26.736 ( -3.251 -1.030 -1.333) 3.662 26.897 ( -8.665 -6.814 0.811) 11.054 ======================= Grid point 32 (15/27) ======================= q-point: ( 0.40 0.20 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 13.031 5.235 3.932) 14.584 0.781 ( 8.472 9.954 5.089) 14.027 0.924 ( -6.949 3.271 0.515) 7.698 0.949 ( -10.114 4.782 1.133) 11.245 1.030 ( 1.631 1.634 -2.105) 3.124 1.037 ( 1.573 1.694 -1.398) 2.701 1.091 ( 0.411 1.821 -2.432) 3.066 1.128 ( -1.036 -1.636 -0.743) 2.074 1.159 ( 1.712 -1.807 -0.286) 2.505 1.191 ( -1.791 -0.178 -1.519) 2.355 1.208 ( 4.042 -3.280 -1.141) 5.329 1.233 ( 3.051 -3.283 1.185) 4.636 1.268 ( -0.377 1.570 0.617) 1.729 1.296 ( -0.841 -2.738 1.886) 3.430 1.335 ( 2.077 -2.081 -2.107) 3.617 1.371 ( 1.829 0.033 1.143) 2.157 1.439 ( -0.152 0.477 -0.170) 0.529 1.477 ( -2.691 -0.281 1.356) 3.026 1.483 ( 3.445 2.487 0.554) 4.285 1.494 ( 1.468 -0.702 0.811) 1.818 1.510 ( 0.722 -1.029 -0.487) 1.348 1.536 ( 0.089 3.070 1.139) 3.276 1.549 ( -1.067 3.261 0.911) 3.550 1.571 ( 0.380 2.524 1.367) 2.896 1.589 ( 1.958 1.323 0.044) 2.363 1.614 ( -0.570 1.334 0.600) 1.570 1.630 ( -1.353 1.574 -0.159) 2.082 1.666 ( 0.208 3.588 3.220) 4.826 1.689 ( -1.116 -0.316 -0.537) 1.278 1.713 ( -1.884 3.006 2.007) 4.076 1.740 ( -0.526 0.922 1.565) 1.891 1.748 ( -3.149 0.624 1.476) 3.533 1.766 ( 1.098 0.928 1.064) 1.789 1.801 ( 1.484 -0.654 2.133) 2.679 1.826 ( 1.083 1.407 2.491) 3.059 1.840 ( -1.074 -0.522 -0.211) 1.212 1.849 ( -1.745 -1.736 0.075) 2.462 1.873 ( -2.490 -0.778 2.691) 3.748 1.886 ( -0.171 -0.520 1.195) 1.314 1.933 ( -1.804 -0.720 -1.065) 2.215 1.950 ( 0.563 0.117 -1.701) 1.796 1.985 ( -4.926 1.570 2.268) 5.646 2.008 ( -0.689 1.295 1.642) 2.202 2.034 ( -1.041 -0.138 0.396) 1.122 2.070 ( 1.251 -0.914 1.095) 1.897 2.102 ( -1.379 0.237 -1.017) 1.730 2.119 ( 1.133 -2.070 -0.222) 2.370 2.145 ( -0.836 -0.922 -1.427) 1.894 2.160 ( 1.210 0.054 -1.423) 1.869 2.174 ( 0.768 -0.260 -0.063) 0.813 2.197 ( -0.963 0.367 -0.561) 1.173 2.242 ( -1.909 1.566 -0.346) 2.493 2.284 ( 0.548 1.614 0.182) 1.714 2.295 ( -0.540 0.016 -1.020) 1.154 2.331 ( 0.508 0.399 -0.652) 0.918 2.343 ( -1.130 0.905 1.184) 1.870 2.377 ( 0.313 1.729 0.733) 1.904 2.391 ( -1.390 2.930 -0.277) 3.255 2.435 ( 0.933 -1.281 2.181) 2.696 2.445 ( -0.832 -0.894 0.918) 1.528 2.484 ( -0.409 0.713 0.612) 1.025 2.492 ( -0.760 -0.371 0.139) 0.857 2.544 ( 4.191 0.573 -4.033) 5.844 2.590 ( 0.443 -2.449 -0.622) 2.565 2.608 ( 1.591 -3.888 -0.083) 4.202 2.634 ( -1.155 -3.535 0.954) 3.839 2.638 ( -2.048 -1.256 -2.009) 3.132 2.654 ( -3.021 1.391 -3.270) 4.664 2.845 ( 0.598 -5.006 1.219) 5.187 2.875 ( -2.199 -6.803 1.422) 7.290 2.934 ( 0.870 -6.962 -0.358) 7.025 2.936 ( 0.545 -7.863 -0.962) 7.941 3.060 ( 0.420 1.491 3.628) 3.945 3.075 ( -1.468 1.168 4.208) 4.607 3.181 ( 0.099 -1.840 1.871) 2.626 3.192 ( -0.879 -1.358 1.516) 2.217 3.240 ( 0.293 0.740 0.471) 0.925 3.250 ( -1.400 0.599 -1.014) 1.830 3.274 ( -3.209 1.370 -0.513) 3.527 3.300 ( -5.611 -0.207 -0.459) 5.633 3.609 ( 3.983 -0.590 1.564) 4.319 3.647 ( 1.788 -1.312 0.078) 2.219 3.692 ( 3.889 -1.950 -0.047) 4.350 3.753 ( 0.551 -4.416 -2.816) 5.266 3.789 ( 0.287 1.035 0.681) 1.272 3.803 ( -1.284 0.102 0.470) 1.371 3.875 ( 1.463 -0.288 -1.967) 2.469 3.882 ( 0.621 -0.098 -1.560) 1.682 4.373 ( 2.297 2.727 2.449) 4.325 4.409 ( 1.841 2.033 1.587) 3.169 4.430 ( -3.248 2.164 3.332) 5.131 4.452 ( -1.594 0.673 2.541) 3.074 4.596 ( 2.238 2.719 -0.770) 3.604 4.646 ( 1.411 -1.107 0.483) 1.857 4.652 ( 0.295 -0.052 -0.674) 0.738 4.705 ( -0.796 0.429 -0.786) 1.198 4.733 ( 0.916 1.673 0.363) 1.942 4.740 ( 0.707 1.537 0.505) 1.766 4.754 ( -0.754 1.199 0.553) 1.520 4.772 ( -2.199 -0.884 0.783) 2.496 4.833 ( 1.457 1.053 0.494) 1.864 4.838 ( -0.169 0.729 1.993) 2.129 4.841 ( -0.886 2.089 1.507) 2.724 4.892 ( -2.836 0.686 -0.028) 2.918 5.004 ( 3.885 0.475 0.372) 3.932 5.028 ( 0.583 0.493 0.160) 0.779 5.046 ( 0.434 0.198 -0.155) 0.501 5.076 ( -1.475 -0.315 -0.299) 1.538 5.078 ( 1.273 0.788 -1.414) 2.059 5.097 ( -0.192 0.299 -0.608) 0.704 5.152 ( -1.593 0.885 -2.360) 2.982 5.156 ( -1.451 0.454 -1.521) 2.150 5.242 ( 1.181 5.070 2.765) 5.894 5.266 ( -1.108 4.479 2.556) 5.275 5.429 ( 3.591 0.900 -4.014) 5.460 5.467 ( 1.322 1.330 -4.286) 4.678 5.606 ( 4.511 -0.185 1.324) 4.705 5.731 ( -5.460 -3.757 3.048) 7.295 5.814 ( 11.592 -5.607 -7.431) 14.867 6.021 ( -9.733 -6.882 -7.732) 14.209 13.969 ( 1.288 0.423 0.538) 1.459 13.993 ( -0.617 0.496 0.090) 0.797 14.005 ( 0.769 0.166 -0.401) 0.883 14.008 ( 0.308 0.138 -0.328) 0.470 14.016 ( 0.403 0.487 -0.097) 0.639 14.037 ( 0.714 -0.196 -0.569) 0.934 14.056 ( -1.156 -0.303 -0.047) 1.196 14.059 ( -2.394 -0.557 -0.182) 2.465 14.392 ( 0.297 -0.225 0.382) 0.533 14.396 ( -0.103 -0.638 0.451) 0.788 14.419 ( 0.474 -0.653 -0.630) 1.024 14.427 ( -0.392 -0.517 -0.837) 1.059 14.476 ( 0.342 0.316 0.789) 0.916 14.483 ( -0.416 -0.042 1.117) 1.193 14.516 ( 1.194 -0.650 -0.792) 1.573 14.543 ( -1.622 -1.089 -1.222) 2.304 17.366 ( 0.194 -0.107 0.501) 0.548 17.375 ( -0.721 0.029 0.229) 0.757 17.387 ( 0.595 -0.943 0.046) 1.116 17.402 ( -0.946 -0.946 -0.206) 1.354 17.436 ( 0.539 1.642 -0.817) 1.912 17.448 ( -0.757 1.413 -1.099) 1.944 17.493 ( 0.845 -0.108 -2.892) 3.015 17.509 ( -0.774 -0.377 -3.171) 3.286 17.622 ( 1.451 0.808 -0.530) 1.743 17.636 ( 1.124 0.067 -0.404) 1.196 17.643 ( 0.436 -0.015 -0.273) 0.515 17.664 ( -0.616 0.140 -0.600) 0.872 17.673 ( 0.351 0.587 -0.070) 0.688 17.680 ( 0.264 0.367 -0.225) 0.505 17.685 ( -0.093 0.331 0.180) 0.388 17.703 ( -1.071 0.309 -0.365) 1.173 17.785 ( -0.120 0.661 3.121) 3.193 17.787 ( -0.016 0.766 3.429) 3.514 17.855 ( 1.413 -0.783 2.497) 2.973 17.872 ( 0.235 -0.658 1.851) 1.979 17.903 ( 0.256 1.472 -0.521) 1.582 17.925 ( -1.503 0.060 1.499) 2.123 17.986 ( 1.018 -0.465 -1.123) 1.586 18.017 ( -1.878 -1.357 -1.111) 2.569 24.384 ( 0.300 -1.307 0.197) 1.355 24.390 ( -0.353 -1.106 0.013) 1.161 24.394 ( -0.084 -1.319 0.009) 1.322 24.396 ( -0.231 -1.042 -0.128) 1.075 24.459 ( 0.244 1.288 -0.132) 1.317 24.461 ( 0.085 1.428 -0.231) 1.449 24.464 ( 0.237 1.392 -0.270) 1.437 24.472 ( -0.423 1.333 -0.521) 1.492 25.200 ( 1.551 0.852 1.542) 2.347 25.255 ( -2.898 0.430 3.268) 4.389 25.270 ( 0.238 -0.851 2.374) 2.533 25.295 ( 2.041 0.276 0.159) 2.066 25.316 ( -1.059 0.257 2.553) 2.776 25.340 ( -1.567 0.203 1.380) 2.098 25.350 ( 0.213 -0.032 1.428) 1.444 25.397 ( -3.024 -0.775 0.656) 3.189 25.498 ( 0.685 1.160 3.271) 3.537 25.507 ( -0.223 1.155 3.009) 3.231 25.561 ( 1.655 2.458 1.749) 3.441 25.589 ( -1.469 3.499 1.509) 4.084 25.749 ( 0.312 0.539 -4.479) 4.522 25.778 ( -2.167 -0.915 -3.597) 4.298 25.893 ( 4.331 -2.273 -5.998) 7.739 25.957 ( -1.580 -3.101 -6.116) 7.037 26.161 ( 7.319 3.941 3.662) 9.083 26.293 ( -5.651 2.334 5.106) 7.966 26.404 ( 7.474 1.392 -4.698) 8.937 26.491 ( 7.837 -1.814 -0.575) 8.065 26.545 ( 7.725 -2.776 -3.379) 8.877 26.555 ( -4.567 -1.261 -2.722) 5.464 26.650 ( -5.867 -2.826 2.225) 6.882 26.724 ( -9.158 -4.693 0.147) 10.291 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 0.40 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 0.000 11.393 7.954) 13.895 0.708 ( 0.000 9.919 11.125) 14.905 0.842 ( 0.000 -11.060 4.380) 11.896 0.889 ( 0.000 -8.838 5.807) 10.575 1.002 ( 0.000 0.142 -3.810) 3.813 1.006 ( 0.000 -0.209 -2.297) 2.306 1.128 ( 0.000 6.051 -1.984) 6.368 1.135 ( 0.000 3.493 -0.445) 3.521 1.160 ( 0.000 0.946 -4.791) 4.883 1.192 ( 0.000 -0.716 -0.676) 0.985 1.225 ( 0.000 1.069 -4.352) 4.481 1.246 ( 0.000 -0.380 -6.833) 6.844 1.263 ( 0.000 2.746 6.735) 7.274 1.288 ( 0.000 -0.311 4.617) 4.627 1.334 ( 0.000 5.004 2.415) 5.556 1.415 ( 0.000 -1.358 0.629) 1.497 1.433 ( 0.000 -0.121 3.458) 3.460 1.439 ( 0.000 -0.858 3.139) 3.254 1.449 ( 0.000 2.474 -0.349) 2.498 1.504 ( 0.000 -1.794 -0.733) 1.938 1.548 ( 0.000 0.522 -4.008) 4.041 1.550 ( 0.000 1.582 0.495) 1.658 1.615 ( 0.000 2.127 0.742) 2.252 1.632 ( 0.000 0.445 -0.341) 0.561 1.666 ( 0.000 0.500 0.065) 0.504 1.667 ( 0.000 0.061 -2.421) 2.422 1.687 ( 0.000 1.170 3.101) 3.315 1.707 ( 0.000 -0.414 0.239) 0.478 1.722 ( 0.000 0.871 -0.305) 0.923 1.734 ( 0.000 0.607 0.974) 1.147 1.744 ( 0.000 -0.967 1.991) 2.213 1.755 ( 0.000 -3.208 0.454) 3.240 1.825 ( 0.000 3.763 1.966) 4.246 1.838 ( 0.000 1.140 -2.132) 2.418 1.841 ( 0.000 0.755 1.490) 1.670 1.854 ( 0.000 1.589 0.882) 1.818 1.879 ( 0.000 1.207 1.092) 1.628 1.886 ( 0.000 -2.606 0.863) 2.745 1.891 ( 0.000 0.937 -0.382) 1.012 1.913 ( 0.000 -2.984 0.196) 2.991 1.935 ( 0.000 4.400 0.289) 4.410 2.004 ( 0.000 1.990 -0.022) 1.990 2.038 ( 0.000 -2.762 1.380) 3.087 2.052 ( 0.000 2.217 0.355) 2.246 2.072 ( 0.000 -6.254 3.093) 6.977 2.083 ( 0.000 -1.427 1.665) 2.193 2.135 ( 0.000 0.644 0.431) 0.775 2.152 ( 0.000 -0.974 -0.260) 1.008 2.167 ( 0.000 1.379 0.486) 1.462 2.186 ( 0.000 -0.460 -1.044) 1.141 2.217 ( 0.000 1.983 -1.769) 2.657 2.246 ( 0.000 0.770 2.771) 2.876 2.326 ( 0.000 0.551 -6.369) 6.393 2.343 ( 0.000 1.927 1.476) 2.427 2.363 ( 0.000 -1.918 1.788) 2.622 2.383 ( 0.000 1.279 -3.012) 3.272 2.384 ( 0.000 -2.869 -3.144) 4.256 2.415 ( 0.000 1.103 0.645) 1.278 2.417 ( 0.000 -2.709 -0.236) 2.719 2.440 ( 0.000 1.214 -1.626) 2.029 2.455 ( 0.000 -2.475 -1.948) 3.149 2.474 ( 0.000 -2.009 -1.474) 2.492 2.498 ( 0.000 0.151 -1.522) 1.529 2.527 ( 0.000 -2.067 -2.374) 3.147 2.631 ( 0.000 0.869 2.436) 2.586 2.662 ( 0.000 0.551 3.202) 3.249 2.708 ( 0.000 1.773 0.055) 1.773 2.742 ( 0.000 -5.630 -0.262) 5.636 2.765 ( 0.000 -4.957 -0.353) 4.970 2.779 ( 0.000 -5.612 2.534) 6.157 2.810 ( 0.000 0.109 3.574) 3.576 2.833 ( 0.000 -2.005 0.130) 2.009 3.075 ( 0.000 2.539 3.701) 4.488 3.131 ( 0.000 -3.418 3.959) 5.230 3.172 ( 0.000 -0.234 5.705) 5.710 3.174 ( 0.000 -0.350 5.293) 5.304 3.361 ( 0.000 0.699 -0.625) 0.938 3.366 ( 0.000 -0.123 -0.381) 0.400 3.368 ( 0.000 0.624 -0.569) 0.844 3.384 ( 0.000 -0.843 -1.718) 1.913 3.512 ( 0.000 1.945 -2.797) 3.407 3.546 ( 0.000 1.484 -2.051) 2.532 3.554 ( 0.000 -2.575 -1.993) 3.257 3.581 ( 0.000 -2.330 -0.415) 2.366 3.789 ( 0.000 1.577 1.496) 2.173 3.813 ( 0.000 -0.512 -1.257) 1.357 3.841 ( 0.000 0.289 -0.732) 0.787 3.845 ( 0.000 -0.138 -0.800) 0.812 4.377 ( 0.000 1.129 3.174) 3.369 4.379 ( 0.000 0.630 1.296) 1.441 4.442 ( 0.000 2.747 0.483) 2.789 4.503 ( 0.000 -3.708 1.112) 3.871 4.586 ( 0.000 2.535 4.676) 5.319 4.617 ( 0.000 -0.972 4.292) 4.401 4.720 ( 0.000 1.396 -1.126) 1.794 4.738 ( 0.000 -0.218 -1.523) 1.538 4.744 ( 0.000 1.933 0.188) 1.942 4.774 ( 0.000 -1.131 0.581) 1.272 4.775 ( 0.000 2.015 0.775) 2.158 4.807 ( 0.000 -0.735 0.574) 0.933 4.808 ( 0.000 0.233 1.985) 1.999 4.811 ( 0.000 -0.778 2.092) 2.232 4.905 ( 0.000 1.484 1.476) 2.093 4.925 ( 0.000 0.688 -2.745) 2.830 4.932 ( 0.000 -0.197 -2.468) 2.476 4.945 ( 0.000 -2.395 4.389) 5.000 5.055 ( 0.000 0.547 3.311) 3.356 5.059 ( 0.000 0.071 2.579) 2.580 5.081 ( 0.000 2.821 -1.615) 3.251 5.119 ( 0.000 -0.777 0.760) 1.087 5.156 ( 0.000 0.069 1.445) 1.446 5.176 ( 0.000 -1.521 1.222) 1.951 5.251 ( 0.000 1.715 -2.419) 2.965 5.278 ( 0.000 -1.288 -3.896) 4.104 5.385 ( 0.000 1.127 -8.187) 8.264 5.394 ( 0.000 1.247 -4.773) 4.933 5.440 ( 0.000 5.792 3.847) 6.953 5.585 ( 0.000 -8.436 10.486) 13.458 5.917 ( 0.000 10.427 -12.017) 15.911 6.108 ( 0.000 -9.561 -12.619) 15.832 13.947 ( 0.000 0.130 1.069) 1.077 13.950 ( 0.000 -0.171 0.982) 0.997 14.007 ( 0.000 0.046 -1.170) 1.171 14.009 ( 0.000 -0.082 -1.228) 1.230 14.053 ( 0.000 1.269 0.209) 1.286 14.065 ( 0.000 1.589 -0.283) 1.614 14.072 ( 0.000 -0.683 0.400) 0.791 14.094 ( 0.000 -1.387 -0.497) 1.473 14.387 ( 0.000 0.063 0.507) 0.511 14.394 ( 0.000 -0.406 -0.024) 0.406 14.404 ( 0.000 0.812 -0.373) 0.893 14.422 ( 0.000 -0.928 -0.843) 1.254 14.482 ( 0.000 -0.178 0.896) 0.913 14.485 ( 0.000 -0.302 -0.107) 0.320 14.495 ( 0.000 1.999 -0.659) 2.105 14.543 ( 0.000 -2.737 -1.600) 3.170 17.366 ( 0.000 -0.190 0.640) 0.668 17.367 ( 0.000 -0.307 0.492) 0.580 17.403 ( 0.000 0.446 -0.748) 0.871 17.413 ( 0.000 -0.620 -0.847) 1.050 17.460 ( 0.000 1.595 -0.328) 1.629 17.476 ( 0.000 0.101 -0.783) 0.789 17.491 ( 0.000 -0.146 -1.038) 1.048 17.493 ( 0.000 -0.244 -1.674) 1.691 17.601 ( 0.000 0.409 -0.378) 0.557 17.607 ( 0.000 -0.282 0.270) 0.391 17.612 ( 0.000 1.117 -0.402) 1.187 17.628 ( 0.000 -0.473 -0.446) 0.650 17.679 ( 0.000 0.119 1.054) 1.060 17.682 ( 0.000 -0.051 0.323) 0.327 17.697 ( 0.000 0.196 -0.345) 0.397 17.706 ( 0.000 -0.445 -0.318) 0.547 17.796 ( 0.000 1.312 2.882) 3.167 17.807 ( 0.000 -0.108 2.526) 2.528 17.831 ( 0.000 -0.261 4.252) 4.260 17.836 ( 0.000 -0.602 3.736) 3.784 17.942 ( 0.000 1.887 -2.239) 2.928 17.970 ( 0.000 -0.987 -2.146) 2.362 17.985 ( 0.000 1.267 -1.103) 1.680 18.020 ( 0.000 -2.356 -1.424) 2.753 24.362 ( 0.000 -0.256 0.794) 0.834 24.369 ( 0.000 -0.959 0.700) 1.187 24.400 ( 0.000 -0.230 -0.547) 0.593 24.400 ( 0.000 -0.260 -0.436) 0.508 24.464 ( 0.000 0.551 0.086) 0.558 24.466 ( 0.000 0.239 0.184) 0.302 24.494 ( 0.000 0.998 -0.904) 1.346 24.499 ( 0.000 0.436 -0.978) 1.071 25.203 ( 0.000 1.143 1.010) 1.525 25.225 ( 0.000 -1.135 1.282) 1.712 25.233 ( 0.000 1.323 -2.074) 2.460 25.258 ( 0.000 -1.233 -1.698) 2.098 25.355 ( 0.000 1.864 3.321) 3.809 25.396 ( 0.000 -2.579 2.930) 3.903 25.446 ( 0.000 1.378 4.609) 4.810 25.475 ( 0.000 -0.776 4.294) 4.364 25.510 ( 0.000 0.034 4.950) 4.951 25.516 ( 0.000 -1.456 4.025) 4.281 25.563 ( 0.000 3.124 3.811) 4.927 25.602 ( 0.000 -0.482 4.803) 4.827 25.762 ( 0.000 0.049 -4.284) 4.284 25.781 ( 0.000 -1.430 -1.693) 2.215 25.928 ( 0.000 0.299 3.979) 3.990 25.931 ( 0.000 0.070 0.952) 0.955 26.062 ( 0.000 2.021 -5.461) 5.822 26.091 ( 0.000 -0.847 -10.095) 10.130 26.233 ( 0.000 3.457 -5.797) 6.749 26.281 ( 0.000 -1.476 -8.287) 8.418 26.501 ( 0.000 3.137 5.502) 6.333 26.585 ( 0.000 -5.818 8.065) 9.944 26.803 ( 0.000 2.472 -6.359) 6.823 26.869 ( 0.000 -4.906 -4.593) 6.721 ======================= Grid point 36 (17/27) ======================= q-point: ( 0.20 0.40 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 5.768 11.024 5.630) 13.656 0.815 ( 7.644 7.955 7.883) 13.559 0.876 ( 4.009 -10.394 3.360) 11.636 0.952 ( 4.999 -5.802 3.464) 8.406 0.998 ( 0.667 0.900 -3.849) 4.009 1.028 ( 1.234 -1.768 -1.383) 2.561 1.109 ( -1.356 3.010 -2.605) 4.205 1.147 ( 0.501 3.118 -0.598) 3.214 1.157 ( -2.463 -1.405 -1.506) 3.210 1.179 ( 1.460 1.714 -4.896) 5.389 1.209 ( -1.889 2.566 -3.434) 4.684 1.262 ( -0.242 -0.167 -4.188) 4.198 1.276 ( -0.768 -0.256 2.156) 2.303 1.287 ( 0.463 -0.363 4.666) 4.703 1.366 ( 2.666 4.590 2.550) 5.889 1.369 ( -3.265 3.745 2.664) 5.637 1.431 ( 0.252 -0.333 0.419) 0.591 1.443 ( 1.277 -0.774 2.164) 2.629 1.456 ( 0.559 -1.066 1.284) 1.760 1.474 ( -1.975 -2.960 0.237) 3.566 1.521 ( -0.976 1.735 0.394) 2.029 1.548 ( -1.422 -1.416 1.032) 2.256 1.608 ( 0.265 2.608 0.421) 2.655 1.619 ( -1.361 3.159 1.514) 3.758 1.640 ( 0.074 0.491 -0.742) 0.893 1.657 ( -0.629 0.608 2.197) 2.365 1.675 ( -1.528 1.111 -0.948) 2.114 1.710 ( -1.050 -1.770 -0.986) 2.282 1.732 ( 0.795 2.317 0.392) 2.481 1.743 ( 0.390 0.267 -0.052) 0.476 1.754 ( 0.548 1.791 -0.416) 1.919 1.784 ( 1.004 -1.627 1.522) 2.444 1.798 ( -1.764 1.535 -0.536) 2.399 1.821 ( -0.262 1.790 0.673) 1.930 1.847 ( -1.090 -0.352 2.093) 2.386 1.853 ( -1.661 1.811 1.045) 2.670 1.863 ( -0.169 -1.077 1.340) 1.728 1.886 ( 0.611 0.576 1.490) 1.710 1.891 ( -0.413 0.016 0.870) 0.963 1.912 ( 0.735 -2.362 0.674) 2.564 1.943 ( 0.557 3.491 -0.812) 3.627 1.987 ( -1.964 1.726 1.692) 3.115 2.021 ( -1.359 -2.278 1.888) 3.256 2.053 ( 0.567 1.460 -0.824) 1.770 2.068 ( 0.029 -1.053 1.224) 1.615 2.081 ( 0.654 -5.596 2.142) 6.027 2.111 ( -2.217 0.842 -0.707) 2.475 2.138 ( -1.337 -1.461 -0.946) 2.195 2.165 ( 0.271 1.079 -0.149) 1.123 2.196 ( 0.225 -1.781 -1.248) 2.186 2.246 ( 1.401 2.388 -1.393) 3.099 2.281 ( 1.027 2.061 1.084) 2.545 2.295 ( -1.015 -2.087 -2.047) 3.094 2.319 ( -1.607 0.568 0.668) 1.831 2.352 ( -2.136 1.154 0.454) 2.470 2.371 ( -0.634 1.196 -2.910) 3.210 2.396 ( -0.357 0.432 1.321) 1.435 2.417 ( 1.135 -1.285 -0.812) 1.897 2.435 ( 0.647 -0.071 -0.433) 0.782 2.449 ( 1.871 0.340 -2.473) 3.119 2.468 ( 1.306 -0.662 0.058) 1.466 2.479 ( 0.478 -1.495 -0.996) 1.859 2.486 ( -1.111 -1.255 -0.061) 1.677 2.527 ( -0.194 -3.161 -1.057) 3.339 2.611 ( -3.832 4.185 1.755) 5.940 2.626 ( -0.639 0.939 1.950) 2.257 2.689 ( -2.161 1.871 -0.088) 2.860 2.735 ( -0.376 -5.702 -0.530) 5.739 2.751 ( -1.800 -6.037 0.956) 6.372 2.755 ( -1.613 -5.718 0.857) 6.003 2.773 ( -2.119 -0.841 -0.668) 2.375 2.825 ( -1.268 -4.319 0.517) 4.531 3.085 ( 0.897 2.737 3.629) 4.633 3.133 ( -2.119 0.622 4.654) 5.151 3.142 ( 0.568 -2.304 3.978) 4.633 3.162 ( -0.758 -1.751 3.256) 3.774 3.306 ( -4.290 1.252 -0.994) 4.578 3.324 ( -4.797 -0.696 -2.003) 5.245 3.373 ( -3.174 0.698 -2.938) 4.381 3.386 ( -2.318 -0.855 -3.399) 4.202 3.509 ( 4.223 0.360 2.469) 4.905 3.518 ( 3.527 -0.462 2.701) 4.466 3.642 ( 3.552 -0.508 -1.645) 3.947 3.650 ( 4.143 -1.458 -2.109) 4.872 3.794 ( 0.805 1.779 0.421) 1.998 3.826 ( 0.956 -1.007 -1.026) 1.726 3.832 ( -0.462 0.512 -0.684) 0.971 3.852 ( 0.443 -1.148 -0.648) 1.391 4.387 ( 1.179 1.717 2.355) 3.144 4.405 ( 1.966 0.056 2.304) 3.029 4.445 ( 0.476 2.008 1.115) 2.346 4.489 ( -1.208 -2.304 2.849) 3.858 4.590 ( 0.909 2.217 2.279) 3.307 4.619 ( 0.109 -0.818 3.613) 3.705 4.714 ( -1.190 1.660 -1.390) 2.470 4.737 ( -0.734 -0.412 -1.616) 1.822 4.741 ( 0.172 1.579 0.594) 1.695 4.763 ( -0.429 -0.319 1.052) 1.180 4.773 ( -0.234 1.336 0.131) 1.363 4.794 ( -1.034 -0.824 0.695) 1.494 4.820 ( 1.250 1.078 1.493) 2.225 4.839 ( 1.263 -0.691 2.489) 2.875 4.902 ( -0.654 1.560 -0.556) 1.781 4.925 ( 0.002 -0.280 -0.163) 0.323 4.959 ( 2.550 0.975 0.057) 2.731 4.984 ( 3.186 -1.484 1.087) 3.679 5.052 ( -0.103 0.723 2.332) 2.444 5.064 ( 0.360 -0.441 1.638) 1.734 5.085 ( 0.498 2.037 -1.665) 2.678 5.113 ( -0.382 -0.335 -0.189) 0.543 5.153 ( -0.447 -0.291 0.741) 0.913 5.169 ( -0.897 -1.483 0.255) 1.751 5.291 ( 3.680 2.677 -1.644) 4.838 5.325 ( 4.710 -0.943 -2.978) 5.652 5.381 ( 1.354 4.609 -5.030) 6.955 5.420 ( 2.021 3.378 -0.293) 3.947 5.519 ( 6.921 -2.223 -2.918) 7.833 5.589 ( 0.394 -6.610 8.266) 10.591 5.853 ( -6.041 8.786 -9.943) 14.579 6.031 ( -7.318 -9.452 -10.320) 15.792 13.955 ( 0.868 0.315 0.899) 1.289 13.961 ( 1.177 -0.328 0.820) 1.471 14.008 ( 0.101 0.241 -1.034) 1.066 14.012 ( 0.327 -0.172 -1.057) 1.120 14.046 ( -0.750 1.269 0.076) 1.476 14.054 ( -1.088 1.347 -0.225) 1.746 14.065 ( -0.712 -0.733 0.245) 1.051 14.080 ( -1.448 -1.327 -0.362) 1.997 14.388 ( 0.114 0.090 0.462) 0.484 14.396 ( 0.139 -0.240 -0.036) 0.280 14.402 ( -0.202 0.484 -0.159) 0.548 14.419 ( -0.305 -1.018 -0.672) 1.257 14.483 ( 0.118 0.170 0.656) 0.688 14.489 ( 0.388 -0.298 -0.171) 0.518 14.493 ( -0.116 1.448 -0.391) 1.504 14.534 ( -0.807 -2.423 -1.305) 2.868 17.364 ( -0.071 -0.040 0.589) 0.595 17.367 ( 0.093 -0.425 0.447) 0.624 17.395 ( -0.777 0.401 -0.414) 0.968 17.405 ( -0.790 -0.656 -0.561) 1.170 17.460 ( 0.135 1.513 -0.820) 1.726 17.477 ( 0.223 -0.063 -1.523) 1.540 17.484 ( -0.363 0.637 -1.392) 1.573 17.501 ( 0.183 -0.951 -1.866) 2.102 17.613 ( 0.968 0.276 -0.164) 1.020 17.614 ( 1.208 0.402 -0.333) 1.316 17.625 ( 1.044 0.579 -0.178) 1.207 17.641 ( 1.108 -0.640 -0.592) 1.410 17.682 ( 0.186 0.119 0.705) 0.738 17.685 ( 0.219 -0.059 0.381) 0.443 17.698 ( 0.086 0.824 -0.526) 0.981 17.714 ( 0.306 -0.623 -0.720) 1.000 17.791 ( 0.073 0.904 3.578) 3.691 17.799 ( -0.308 0.087 3.108) 3.125 17.834 ( 0.193 0.106 4.206) 4.212 17.846 ( 0.530 -0.907 3.217) 3.384 17.939 ( -0.219 1.764 -2.034) 2.701 17.956 ( -1.082 0.081 -1.652) 1.977 17.982 ( -0.506 0.336 -1.099) 1.256 18.009 ( -1.096 -2.267 -1.215) 2.796 24.363 ( 0.146 -0.280 0.670) 0.741 24.369 ( 0.064 -0.897 0.578) 1.069 24.392 ( -0.687 -0.239 -0.310) 0.791 24.393 ( -0.647 -0.325 -0.304) 0.785 24.468 ( 0.434 0.525 0.006) 0.681 24.470 ( 0.354 0.341 0.074) 0.497 24.492 ( -0.235 0.933 -0.791) 1.245 24.497 ( -0.278 0.426 -0.876) 1.013 25.216 ( -0.246 1.322 -0.364) 1.393 25.240 ( 0.577 -0.637 -0.090) 0.864 25.247 ( 1.920 0.482 -0.291) 2.001 25.269 ( 2.489 -1.158 0.262) 2.757 25.345 ( -1.142 1.515 2.932) 3.492 25.373 ( -2.806 -1.333 3.682) 4.817 25.415 ( -2.950 0.724 3.688) 4.778 25.435 ( -3.544 -1.308 3.099) 4.886 25.513 ( 0.861 1.292 6.442) 6.626 25.531 ( 1.654 -0.484 3.704) 4.085 25.558 ( -0.134 3.162 2.059) 3.776 25.610 ( 0.487 -1.830 4.344) 4.739 25.760 ( 0.027 0.143 -5.025) 5.028 25.774 ( 0.658 -0.826 -4.299) 4.427 25.881 ( -3.370 1.529 -2.460) 4.444 25.915 ( -0.935 -1.937 -1.245) 2.485 26.130 ( 6.163 4.845 -2.709) 8.294 26.210 ( 8.876 -3.745 -3.242) 10.165 26.297 ( 5.967 2.965 -4.325) 7.943 26.347 ( 6.191 -1.987 -5.905) 8.783 26.480 ( -2.030 3.621 4.468) 6.099 26.569 ( -1.820 -5.688 6.368) 8.730 26.743 ( -5.682 1.608 -5.201) 7.869 26.794 ( -6.859 -4.033 -3.133) 8.551 ======================= Grid point 37 (18/27) ======================= q-point: ( 0.40 0.40 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 9.893 7.985 3.280) 13.129 0.936 ( 4.178 6.001 4.626) 8.653 0.961 ( 2.573 -2.716 1.299) 3.960 1.004 ( -3.143 0.573 1.464) 3.514 1.035 ( 2.684 -2.635 0.853) 3.857 1.058 ( 4.363 -2.262 0.935) 5.003 1.077 ( -2.997 3.598 0.646) 4.727 1.116 ( -0.009 1.543 -3.207) 3.559 1.138 ( -1.216 -1.744 0.603) 2.210 1.165 ( -0.440 -2.137 -1.480) 2.637 1.196 ( -4.603 0.634 -0.768) 4.709 1.227 ( 2.742 3.119 -4.664) 6.245 1.228 ( -4.471 -2.936 1.553) 5.569 1.289 ( 1.248 -2.675 -4.259) 5.182 1.303 ( -3.422 1.629 -2.696) 4.651 1.348 ( -4.560 -2.529 -2.138) 5.636 1.456 ( 1.994 0.886 1.211) 2.495 1.473 ( 1.542 -0.975 1.862) 2.607 1.481 ( -0.114 0.739 1.567) 1.737 1.498 ( 0.650 -0.656 0.863) 1.264 1.551 ( 5.690 2.028 2.264) 6.451 1.553 ( 3.199 0.535 2.743) 4.248 1.607 ( -1.387 1.813 1.149) 2.555 1.618 ( -0.836 2.729 1.719) 3.332 1.628 ( 0.897 1.277 0.796) 1.752 1.653 ( 0.049 2.938 -0.807) 3.048 1.668 ( -0.007 0.908 -0.287) 0.952 1.680 ( -1.766 0.148 -0.849) 1.965 1.725 ( -1.452 1.067 -1.222) 2.177 1.736 ( -1.550 0.222 -1.629) 2.259 1.755 ( 1.055 1.106 -1.082) 1.873 1.764 ( -0.687 -2.243 -2.006) 3.087 1.789 ( -0.829 1.693 3.024) 3.563 1.810 ( -1.728 2.889 1.851) 3.841 1.822 ( 0.726 0.767 4.072) 4.206 1.852 ( -0.543 -0.210 2.140) 2.218 1.868 ( 0.452 2.737 4.403) 5.204 1.875 ( 2.108 0.624 1.413) 2.614 1.893 ( -0.509 -0.134 2.691) 2.742 1.913 ( -1.525 -0.889 -0.016) 1.765 1.959 ( 1.523 2.404 -1.265) 3.114 1.987 ( 2.705 1.019 3.812) 4.784 2.031 ( 2.254 -2.479 2.405) 4.124 2.049 ( -1.202 1.486 1.726) 2.576 2.056 ( -3.874 2.166 1.815) 4.795 2.084 ( 0.710 -1.114 -0.515) 1.418 2.091 ( -1.007 -4.942 1.263) 5.200 2.101 ( -2.124 -1.523 0.532) 2.667 2.166 ( -0.096 -0.172 -1.606) 1.618 2.174 ( -1.231 0.854 -1.136) 1.880 2.199 ( -2.994 0.793 0.640) 3.163 2.254 ( -5.226 -1.915 1.383) 5.735 2.294 ( 1.398 0.697 -1.902) 2.462 2.312 ( 0.781 0.541 -1.910) 2.133 2.323 ( 0.368 0.513 -0.371) 0.733 2.354 ( -1.339 -0.646 -0.726) 1.655 2.413 ( 1.348 1.666 2.085) 2.990 2.424 ( 0.098 0.700 -0.181) 0.729 2.433 ( -0.479 0.540 1.342) 1.524 2.444 ( -1.738 0.134 2.982) 3.454 2.487 ( 0.943 0.080 0.358) 1.012 2.503 ( -0.039 -0.446 0.611) 0.757 2.515 ( 2.828 -2.802 -3.923) 5.589 2.523 ( 1.307 -3.058 -0.188) 3.331 2.592 ( 0.533 3.554 -0.904) 3.706 2.610 ( -1.101 3.250 -0.598) 3.483 2.647 ( -0.276 2.483 -2.626) 3.625 2.699 ( -3.526 2.649 -2.594) 5.116 2.726 ( -0.353 -7.149 0.546) 7.178 2.731 ( -0.725 -6.866 0.348) 6.913 2.764 ( 1.102 -8.641 -1.460) 8.833 2.796 ( -1.726 -6.823 -0.946) 7.102 3.102 ( 0.697 2.824 2.924) 4.125 3.109 ( -0.387 2.227 3.087) 3.826 3.150 ( 0.342 -1.872 2.349) 3.023 3.157 ( -0.235 -2.487 1.914) 3.147 3.252 ( -0.623 0.495 -0.096) 0.802 3.257 ( -1.146 0.030 -0.642) 1.314 3.290 ( -3.909 0.435 -0.437) 3.957 3.295 ( -4.775 -0.247 -0.544) 4.812 3.606 ( 4.448 0.482 0.350) 4.487 3.626 ( 5.118 -1.381 -0.713) 5.349 3.665 ( -0.799 0.040 -1.003) 1.283 3.689 ( -0.458 -2.381 -2.234) 3.297 3.812 ( 0.766 1.616 0.588) 1.882 3.822 ( -0.473 1.581 0.451) 1.711 3.848 ( 1.045 -2.042 -0.678) 2.392 3.858 ( -0.001 -2.004 -0.406) 2.045 4.419 ( 2.083 1.983 2.813) 4.023 4.440 ( 1.568 0.276 3.265) 3.632 4.455 ( -0.133 0.480 3.174) 3.213 4.461 ( -1.608 0.643 3.384) 3.801 4.627 ( 1.178 0.390 1.302) 1.798 4.630 ( 3.162 -0.194 -0.065) 3.168 4.670 ( -2.914 1.585 -0.685) 3.387 4.698 ( -3.222 -1.188 -0.647) 3.495 4.754 ( 0.907 0.914 0.744) 1.487 4.762 ( 0.388 0.134 0.768) 0.870 4.770 ( -0.234 0.673 0.115) 0.722 4.773 ( -1.066 0.333 0.759) 1.350 4.853 ( 2.202 0.896 0.624) 2.458 4.856 ( 0.935 0.780 1.768) 2.146 4.880 ( -1.417 1.845 0.303) 2.346 4.901 ( -2.252 -0.171 0.090) 2.261 5.019 ( 2.791 1.030 0.154) 2.978 5.034 ( 1.709 -0.248 0.100) 1.729 5.049 ( -0.280 0.421 0.716) 0.877 5.063 ( -0.740 -0.881 0.393) 1.216 5.100 ( 1.030 1.432 -1.438) 2.275 5.111 ( 0.099 0.860 -0.979) 1.307 5.139 ( -0.721 -1.214 -0.740) 1.595 5.145 ( -1.245 -1.220 -1.159) 2.093 5.359 ( 2.920 6.022 0.296) 6.699 5.390 ( -0.113 7.402 -0.272) 7.408 5.434 ( 4.784 -1.521 -1.289) 5.183 5.479 ( 1.642 -0.794 -2.133) 2.806 5.604 ( 3.226 -0.217 1.785) 3.693 5.680 ( 8.616 -6.650 -5.171) 12.049 5.720 ( -6.816 4.028 -5.114) 9.425 5.864 ( -9.576 -9.292 -7.047) 15.090 13.980 ( 1.642 0.712 0.544) 1.870 13.993 ( 2.018 -0.648 0.392) 2.155 14.009 ( -0.625 0.722 -0.099) 0.960 14.016 ( -0.103 0.231 -0.569) 0.623 14.030 ( -0.314 0.653 -0.374) 0.815 14.035 ( -0.596 0.340 -0.333) 0.763 14.043 ( -1.778 -0.905 -0.181) 2.003 14.048 ( -1.115 -0.689 -0.198) 1.325 14.391 ( 0.176 0.242 0.349) 0.460 14.395 ( -0.199 0.582 0.127) 0.628 14.403 ( 0.355 -0.868 -0.108) 0.944 14.412 ( -0.477 -1.040 -0.352) 1.198 14.486 ( 0.199 0.629 0.290) 0.721 14.490 ( -0.164 1.042 -0.030) 1.055 14.501 ( 0.739 -0.897 -0.420) 1.236 14.517 ( -0.942 -1.642 -0.798) 2.055 17.366 ( 0.365 0.148 0.428) 0.582 17.373 ( 0.509 -0.565 0.267) 0.806 17.378 ( -0.860 0.300 0.096) 0.916 17.387 ( -0.950 -0.652 -0.070) 1.155 17.466 ( 0.400 1.462 -1.410) 2.070 17.474 ( -0.499 1.362 -1.501) 2.087 17.486 ( 0.548 -0.715 -2.181) 2.360 17.497 ( -0.519 -0.993 -2.234) 2.499 17.637 ( 1.153 0.465 -0.361) 1.294 17.641 ( 1.314 0.149 -0.365) 1.372 17.643 ( 0.590 0.406 -0.253) 0.760 17.656 ( 0.038 -0.657 -0.455) 0.800 17.685 ( 0.379 0.388 -0.134) 0.559 17.689 ( 0.335 0.051 -0.161) 0.375 17.694 ( -0.538 0.943 -0.719) 1.303 17.705 ( -0.985 -0.227 -0.796) 1.287 17.803 ( 0.741 1.139 3.847) 4.080 17.807 ( 0.746 1.156 3.690) 3.938 17.836 ( 0.240 -0.939 4.054) 4.168 17.848 ( -0.456 -1.684 3.603) 4.003 17.937 ( 0.012 1.981 -1.385) 2.418 17.940 ( -0.434 1.280 -1.238) 1.832 17.971 ( -0.252 -1.074 -1.221) 1.645 17.983 ( -1.352 -2.080 -1.211) 2.761 24.368 ( 0.399 -0.313 0.383) 0.635 24.372 ( 0.271 -0.711 0.294) 0.816 24.379 ( -0.658 -0.328 0.056) 0.737 24.381 ( -0.580 -0.508 -0.021) 0.771 24.477 ( 0.458 0.592 -0.190) 0.772 24.479 ( 0.543 0.444 -0.279) 0.755 24.486 ( -0.395 0.756 -0.512) 0.995 24.489 ( -0.484 0.407 -0.615) 0.882 25.221 ( 1.399 1.311 1.700) 2.562 25.246 ( 1.227 -1.305 1.867) 2.588 25.271 ( -3.015 0.884 3.328) 4.577 25.288 ( -1.799 -0.825 2.457) 3.155 25.325 ( 0.784 0.648 1.748) 2.022 25.336 ( 1.891 -0.476 0.161) 1.957 25.361 ( -2.098 1.009 2.003) 3.071 25.380 ( -2.428 -1.000 1.109) 2.851 25.537 ( 1.249 2.578 4.008) 4.926 25.552 ( -0.290 3.384 2.234) 4.065 25.577 ( 2.324 -1.009 2.407) 3.494 25.609 ( -0.792 -1.697 2.937) 3.483 25.771 ( 1.220 2.131 -5.368) 5.903 25.799 ( -0.313 2.500 -5.227) 5.802 25.840 ( 0.845 -2.371 -5.185) 5.763 25.887 ( -2.318 -4.182 -4.994) 6.914 26.257 ( 6.802 6.185 2.089) 9.428 26.359 ( 0.309 2.288 3.522) 4.211 26.380 ( 4.525 -2.687 0.393) 5.277 26.471 ( 3.449 -4.312 0.485) 5.543 26.477 ( 4.004 0.728 -2.715) 4.892 26.523 ( 0.506 -2.461 -0.898) 2.668 26.614 ( -7.243 0.216 -3.606) 8.094 26.649 ( -7.673 -3.087 -2.103) 8.534 ======================= Grid point 50 (19/27) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 0.000 0.000 -14.638) 14.638 0.684 ( 0.000 0.000 14.638) 14.638 0.691 ( 0.000 0.000 -15.698) 15.698 0.691 ( 0.000 0.000 15.698) 15.698 1.041 ( 0.000 0.000 -1.454) 1.454 1.041 ( 0.000 0.000 1.454) 1.454 1.104 ( 0.000 0.000 -6.072) 6.072 1.104 ( 0.000 0.000 6.072) 6.072 1.178 ( 0.000 0.000 -3.840) 3.840 1.178 ( 0.000 0.000 3.840) 3.840 1.207 ( 0.000 0.000 -6.588) 6.588 1.207 ( 0.000 0.000 6.588) 6.588 1.308 ( 0.000 0.000 -10.573) 10.573 1.308 ( 0.000 0.000 10.573) 10.573 1.369 ( 0.000 0.000 -1.545) 1.545 1.369 ( 0.000 0.000 1.545) 1.545 1.393 ( 0.000 0.000 -10.655) 10.655 1.393 ( 0.000 0.000 10.655) 10.655 1.471 ( 0.000 0.000 -1.117) 1.117 1.471 ( 0.000 0.000 1.117) 1.117 1.537 ( 0.000 0.000 -3.025) 3.025 1.537 ( 0.000 0.000 3.025) 3.025 1.564 ( 0.000 0.000 -3.765) 3.765 1.564 ( 0.000 0.000 3.765) 3.765 1.585 ( 0.000 0.000 -1.364) 1.364 1.585 ( 0.000 0.000 1.364) 1.364 1.678 ( 0.000 0.000 -4.266) 4.266 1.678 ( 0.000 0.000 4.266) 4.266 1.705 ( 0.000 0.000 -0.085) 0.085 1.705 ( 0.000 0.000 0.085) 0.085 1.765 ( 0.000 0.000 -1.814) 1.814 1.765 ( 0.000 0.000 1.814) 1.814 1.822 ( 0.000 0.000 -0.100) 0.100 1.822 ( 0.000 0.000 0.100) 0.100 1.877 ( 0.000 0.000 -0.523) 0.523 1.877 ( 0.000 0.000 0.523) 0.523 1.889 ( 0.000 0.000 -4.417) 4.417 1.889 ( 0.000 0.000 4.417) 4.417 1.936 ( 0.000 0.000 -0.201) 0.201 1.936 ( 0.000 0.000 0.201) 0.201 1.974 ( 0.000 0.000 -0.660) 0.660 1.974 ( 0.000 0.000 0.660) 0.660 2.041 ( 0.000 0.000 -4.812) 4.812 2.041 ( 0.000 0.000 4.812) 4.812 2.063 ( 0.000 0.000 -2.665) 2.665 2.063 ( 0.000 0.000 2.665) 2.665 2.145 ( 0.000 0.000 -1.181) 1.181 2.145 ( 0.000 0.000 1.181) 1.181 2.196 ( 0.000 0.000 -0.272) 0.272 2.196 ( 0.000 0.000 0.272) 0.272 2.202 ( 0.000 0.000 -3.671) 3.671 2.202 ( 0.000 0.000 3.671) 3.671 2.272 ( 0.000 0.000 -0.708) 0.708 2.272 ( 0.000 0.000 0.708) 0.708 2.392 ( 0.000 0.000 -3.128) 3.128 2.392 ( 0.000 0.000 3.128) 3.128 2.410 ( 0.000 0.000 -0.671) 0.671 2.410 ( 0.000 0.000 0.671) 0.671 2.469 ( 0.000 0.000 -1.575) 1.575 2.469 ( 0.000 0.000 1.575) 1.575 2.523 ( 0.000 0.000 -1.947) 1.947 2.523 ( 0.000 0.000 1.947) 1.947 2.538 ( 0.000 0.000 -3.656) 3.656 2.538 ( 0.000 0.000 3.656) 3.656 2.682 ( 0.000 0.000 -0.824) 0.824 2.682 ( 0.000 0.000 0.824) 0.824 2.786 ( 0.000 0.000 -7.512) 7.512 2.786 ( 0.000 0.000 7.512) 7.512 2.918 ( 0.000 0.000 -0.193) 0.193 2.918 ( 0.000 0.000 0.193) 0.193 2.930 ( 0.000 0.000 -4.354) 4.354 2.930 ( 0.000 0.000 4.354) 4.354 3.215 ( 0.000 0.000 -9.390) 9.390 3.215 ( 0.000 0.000 9.390) 9.390 3.298 ( 0.000 0.000 -5.815) 5.815 3.298 ( 0.000 0.000 5.815) 5.815 3.346 ( 0.000 0.000 -0.356) 0.356 3.346 ( 0.000 0.000 0.356) 0.356 3.361 ( 0.000 0.000 -1.005) 1.005 3.361 ( 0.000 0.000 1.005) 1.005 3.443 ( 0.000 0.000 -5.138) 5.138 3.443 ( 0.000 0.000 5.138) 5.138 3.646 ( 0.000 0.000 -1.731) 1.731 3.646 ( 0.000 0.000 1.731) 1.731 3.744 ( 0.000 0.000 -2.761) 2.761 3.744 ( 0.000 0.000 2.761) 2.761 3.822 ( 0.000 0.000 -2.034) 2.034 3.822 ( 0.000 0.000 2.034) 2.034 4.361 ( 0.000 0.000 -0.020) 0.020 4.361 ( 0.000 0.000 0.020) 0.020 4.398 ( 0.000 0.000 -5.354) 5.354 4.398 ( 0.000 0.000 5.354) 5.354 4.672 ( 0.000 0.000 -0.524) 0.524 4.672 ( 0.000 0.000 0.524) 0.524 4.681 ( 0.000 0.000 -0.908) 0.908 4.681 ( 0.000 0.000 0.908) 0.908 4.714 ( 0.000 0.000 -0.968) 0.968 4.714 ( 0.000 0.000 0.968) 0.968 4.807 ( 0.000 0.000 -0.113) 0.113 4.807 ( 0.000 0.000 0.113) 0.113 4.873 ( 0.000 0.000 -1.224) 1.224 4.873 ( 0.000 0.000 1.224) 1.224 4.875 ( 0.000 0.000 -4.025) 4.025 4.875 ( 0.000 0.000 4.025) 4.025 4.898 ( 0.000 0.000 -1.292) 1.292 4.898 ( 0.000 0.000 1.292) 1.292 5.062 ( 0.000 0.000 -0.246) 0.246 5.062 ( 0.000 0.000 0.246) 0.246 5.147 ( 0.000 0.000 -7.177) 7.177 5.147 ( 0.000 0.000 7.177) 7.177 5.234 ( 0.000 0.000 -2.890) 2.890 5.234 ( 0.000 0.000 2.890) 2.890 5.243 ( 0.000 0.000 -1.328) 1.328 5.243 ( 0.000 0.000 1.328) 1.328 5.253 ( 0.000 0.000 -5.857) 5.857 5.253 ( 0.000 0.000 5.857) 5.857 5.372 ( 0.000 0.000 -14.023) 14.023 5.372 ( 0.000 0.000 14.023) 14.023 6.078 ( 0.000 0.000 -10.251) 10.251 6.078 ( 0.000 0.000 10.251) 10.251 13.976 ( 0.000 0.000 -1.527) 1.527 13.976 ( 0.000 0.000 1.527) 1.527 13.980 ( 0.000 0.000 -1.450) 1.450 13.980 ( 0.000 0.000 1.450) 1.450 14.026 ( 0.000 0.000 -0.182) 0.182 14.026 ( 0.000 0.000 0.182) 0.182 14.098 ( 0.000 0.000 -0.931) 0.931 14.098 ( 0.000 0.000 0.931) 0.931 14.397 ( 0.000 0.000 -0.804) 0.804 14.397 ( 0.000 0.000 0.804) 0.804 14.415 ( 0.000 0.000 -0.434) 0.434 14.415 ( 0.000 0.000 0.434) 0.434 14.485 ( 0.000 0.000 -0.731) 0.731 14.485 ( 0.000 0.000 0.731) 0.731 14.548 ( 0.000 0.000 -2.572) 2.572 14.548 ( 0.000 0.000 2.572) 2.572 17.384 ( 0.000 0.000 -0.144) 0.144 17.384 ( 0.000 0.000 0.144) 0.144 17.403 ( 0.000 0.000 -1.611) 1.611 17.403 ( 0.000 0.000 1.611) 1.611 17.439 ( 0.000 0.000 -2.379) 2.379 17.439 ( 0.000 0.000 2.379) 2.379 17.459 ( 0.000 0.000 -0.958) 0.958 17.459 ( 0.000 0.000 0.958) 0.958 17.582 ( 0.000 0.000 -0.428) 0.428 17.582 ( 0.000 0.000 0.428) 0.428 17.625 ( 0.000 0.000 -0.472) 0.472 17.625 ( 0.000 0.000 0.472) 0.472 17.695 ( 0.000 0.000 -0.281) 0.281 17.695 ( 0.000 0.000 0.281) 0.281 17.705 ( 0.000 0.000 -0.707) 0.707 17.705 ( 0.000 0.000 0.707) 0.707 17.806 ( 0.000 0.000 -1.765) 1.765 17.806 ( 0.000 0.000 1.765) 1.765 17.852 ( 0.000 0.000 -2.125) 2.125 17.852 ( 0.000 0.000 2.125) 2.125 17.921 ( 0.000 0.000 -3.066) 3.066 17.921 ( 0.000 0.000 3.066) 3.066 18.029 ( 0.000 0.000 -2.711) 2.711 18.029 ( 0.000 0.000 2.711) 2.711 24.405 ( 0.000 0.000 -0.108) 0.108 24.405 ( 0.000 0.000 0.108) 0.108 24.414 ( 0.000 0.000 -0.083) 0.083 24.414 ( 0.000 0.000 0.083) 0.083 24.430 ( 0.000 0.000 -0.057) 0.057 24.430 ( 0.000 0.000 0.057) 0.057 24.453 ( 0.000 0.000 -0.225) 0.225 24.453 ( 0.000 0.000 0.225) 0.225 25.178 ( 0.000 0.000 -0.027) 0.027 25.178 ( 0.000 0.000 0.027) 0.027 25.267 ( 0.000 0.000 -0.363) 0.363 25.267 ( 0.000 0.000 0.363) 0.363 25.399 ( 0.000 0.000 -2.765) 2.765 25.399 ( 0.000 0.000 2.765) 2.765 25.522 ( 0.000 0.000 -2.506) 2.506 25.522 ( 0.000 0.000 2.506) 2.506 25.587 ( 0.000 0.000 -4.727) 4.727 25.587 ( 0.000 0.000 4.727) 4.727 25.608 ( 0.000 0.000 -0.682) 0.682 25.608 ( 0.000 0.000 0.682) 0.682 25.740 ( 0.000 0.000 -4.792) 4.792 25.740 ( 0.000 0.000 4.792) 4.792 25.885 ( 0.000 0.000 -7.952) 7.952 25.885 ( 0.000 0.000 7.952) 7.952 26.052 ( 0.000 0.000 -7.766) 7.766 26.052 ( 0.000 0.000 7.766) 7.766 26.074 ( 0.000 0.000 -1.830) 1.830 26.074 ( 0.000 0.000 1.830) 1.830 26.593 ( 0.000 0.000 -8.258) 8.258 26.593 ( 0.000 0.000 8.258) 8.258 26.974 ( 0.000 0.000 -9.411) 9.411 26.974 ( 0.000 0.000 9.411) 9.411 ======================= Grid point 52 (20/27) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 1.766 0.000 -5.378) 5.661 0.662 ( 1.766 0.000 5.378) 5.661 0.773 ( 5.725 0.000 -4.626) 7.360 0.773 ( 5.725 0.000 4.626) 7.360 1.005 ( -2.491 0.000 -0.895) 2.647 1.005 ( -2.491 0.000 0.895) 2.647 1.159 ( -1.610 0.000 -5.112) 5.360 1.159 ( -1.610 0.000 5.112) 5.360 1.170 ( 3.839 0.000 -2.092) 4.372 1.170 ( 3.839 0.000 2.092) 4.372 1.230 ( 2.043 0.000 -5.611) 5.971 1.230 ( 2.043 0.000 5.611) 5.971 1.289 ( -2.997 0.000 -1.953) 3.578 1.289 ( -2.997 0.000 1.953) 3.578 1.350 ( -0.630 0.000 -1.922) 2.023 1.350 ( -0.630 0.000 1.922) 2.023 1.433 ( 4.434 0.000 -9.614) 10.588 1.433 ( 4.434 0.000 9.614) 10.588 1.487 ( 1.453 0.000 -0.436) 1.517 1.487 ( 1.453 0.000 0.436) 1.517 1.528 ( -1.910 0.000 -0.360) 1.944 1.528 ( -1.910 0.000 0.360) 1.944 1.558 ( -1.709 0.000 -1.340) 2.171 1.558 ( -1.709 0.000 1.340) 2.171 1.598 ( 0.814 0.000 -4.206) 4.284 1.598 ( 0.814 0.000 4.206) 4.284 1.665 ( -0.117 0.000 -3.936) 3.938 1.665 ( -0.117 0.000 3.936) 3.938 1.698 ( 1.413 0.000 -0.646) 1.553 1.698 ( 1.413 0.000 0.646) 1.553 1.745 ( -0.922 0.000 -0.199) 0.943 1.745 ( -0.922 0.000 0.199) 0.943 1.803 ( -3.099 0.000 -0.069) 3.100 1.803 ( -3.099 0.000 0.069) 3.100 1.866 ( 0.296 0.000 -1.206) 1.242 1.866 ( 0.296 0.000 1.206) 1.242 1.879 ( -1.976 0.000 -5.195) 5.558 1.879 ( -1.976 0.000 5.195) 5.558 1.934 ( 0.618 0.000 -0.715) 0.945 1.934 ( 0.618 0.000 0.715) 0.945 1.966 ( -1.524 0.000 -0.060) 1.525 1.966 ( -1.524 0.000 0.060) 1.525 2.047 ( 0.597 0.000 -1.293) 1.424 2.047 ( 0.597 0.000 1.293) 1.424 2.074 ( 0.332 0.000 -0.511) 0.609 2.074 ( 0.332 0.000 0.511) 0.609 2.128 ( -1.246 0.000 -1.463) 1.922 2.128 ( -1.246 0.000 1.463) 1.922 2.204 ( 1.676 0.000 -0.776) 1.847 2.204 ( 1.676 0.000 0.776) 1.847 2.221 ( 0.696 0.000 -2.515) 2.610 2.221 ( 0.696 0.000 2.515) 2.610 2.256 ( -1.023 0.000 -0.947) 1.394 2.256 ( -1.023 0.000 0.947) 1.394 2.337 ( -4.627 0.000 -3.767) 5.967 2.337 ( -4.627 0.000 3.767) 5.967 2.438 ( 1.375 0.000 -0.262) 1.399 2.438 ( 1.375 0.000 0.262) 1.399 2.456 ( -1.162 0.000 -1.564) 1.949 2.456 ( -1.162 0.000 1.564) 1.949 2.474 ( -2.559 0.000 -1.786) 3.121 2.474 ( -2.559 0.000 1.786) 3.121 2.567 ( 0.584 0.000 -2.981) 3.038 2.567 ( 0.584 0.000 2.981) 3.038 2.668 ( -2.368 0.000 -1.265) 2.685 2.668 ( -2.368 0.000 1.265) 2.685 2.710 ( -3.467 0.000 -1.793) 3.903 2.710 ( -3.467 0.000 1.793) 3.903 2.922 ( 0.973 0.000 -1.873) 2.111 2.922 ( 0.973 0.000 1.873) 2.111 2.977 ( 1.986 0.000 -0.791) 2.138 2.977 ( 1.986 0.000 0.791) 2.138 3.186 ( -2.037 0.000 -6.861) 7.157 3.186 ( -2.037 0.000 6.861) 7.157 3.263 ( -2.923 0.000 -2.324) 3.735 3.263 ( -2.923 0.000 2.324) 3.735 3.278 ( -6.901 0.000 -3.399) 7.693 3.278 ( -6.901 0.000 3.399) 7.693 3.315 ( -1.439 0.000 -4.146) 4.389 3.315 ( -1.439 0.000 4.146) 4.389 3.535 ( 7.864 0.000 -0.260) 7.869 3.535 ( 7.864 0.000 0.260) 7.869 3.734 ( 5.363 0.000 -0.998) 5.455 3.734 ( 5.363 0.000 0.998) 5.455 3.759 ( 1.395 0.000 -2.441) 2.812 3.759 ( 1.395 0.000 2.441) 2.812 3.816 ( -0.590 0.000 -1.442) 1.558 3.816 ( -0.590 0.000 1.442) 1.558 4.365 ( 0.397 0.000 -1.201) 1.265 4.365 ( 0.397 0.000 1.201) 1.265 4.434 ( 3.464 0.000 -2.024) 4.012 4.434 ( 3.464 0.000 2.024) 4.012 4.594 ( -4.949 0.000 -1.513) 5.175 4.594 ( -4.949 0.000 1.513) 5.175 4.685 ( -0.070 0.000 -0.631) 0.635 4.685 ( -0.070 0.000 0.631) 0.635 4.720 ( 0.219 0.000 -1.080) 1.102 4.720 ( 0.219 0.000 1.080) 1.102 4.785 ( 0.083 0.000 -1.807) 1.809 4.785 ( 0.083 0.000 1.807) 1.809 4.852 ( -1.663 0.000 -0.907) 1.895 4.852 ( -1.663 0.000 0.907) 1.895 4.893 ( 0.862 0.000 -0.055) 0.864 4.893 ( 0.862 0.000 0.055) 0.864 4.979 ( 4.286 0.000 -3.112) 5.297 4.979 ( 4.286 0.000 3.112) 5.297 5.060 ( -0.284 0.000 -0.603) 0.667 5.060 ( -0.284 0.000 0.603) 0.667 5.100 ( -3.410 0.000 -3.148) 4.641 5.100 ( -3.410 0.000 3.148) 4.641 5.172 ( -4.036 0.000 -0.126) 4.038 5.172 ( -4.036 0.000 0.126) 4.038 5.264 ( 2.241 0.000 -3.881) 4.481 5.264 ( 2.241 0.000 3.881) 4.481 5.319 ( 1.459 0.000 -5.143) 5.346 5.319 ( 1.459 0.000 5.143) 5.346 5.459 ( 10.401 0.000 -1.513) 10.510 5.459 ( 10.401 0.000 1.513) 10.510 6.043 ( -4.074 0.000 -9.300) 10.153 6.043 ( -4.074 0.000 9.300) 10.153 13.974 ( 0.030 0.000 -1.384) 1.384 13.974 ( 0.030 0.000 1.384) 1.384 13.989 ( 0.794 0.000 -1.193) 1.433 13.989 ( 0.794 0.000 1.193) 1.433 14.020 ( -0.501 0.000 -0.350) 0.612 14.020 ( -0.501 0.000 0.350) 0.612 14.089 ( -1.005 0.000 -0.771) 1.266 14.089 ( -1.005 0.000 0.771) 1.266 14.400 ( 0.329 0.000 -0.773) 0.840 14.400 ( 0.329 0.000 0.773) 0.840 14.416 ( 0.077 0.000 -0.496) 0.502 14.416 ( 0.077 0.000 0.496) 0.502 14.488 ( 0.281 0.000 -0.863) 0.908 14.488 ( 0.281 0.000 0.863) 0.908 14.540 ( -0.862 0.000 -2.314) 2.469 14.540 ( -0.862 0.000 2.314) 2.469 17.382 ( -0.129 0.000 -0.438) 0.457 17.382 ( -0.129 0.000 0.438) 0.457 17.401 ( -0.275 0.000 -1.556) 1.581 17.401 ( -0.275 0.000 1.556) 1.581 17.433 ( -0.326 0.000 -1.977) 2.004 17.433 ( -0.326 0.000 1.977) 2.004 17.457 ( -0.339 0.000 -1.687) 1.721 17.457 ( -0.339 0.000 1.687) 1.721 17.592 ( 1.047 0.000 -0.544) 1.180 17.592 ( 1.047 0.000 0.544) 1.180 17.636 ( 1.005 0.000 -0.466) 1.107 17.636 ( 1.005 0.000 0.466) 1.107 17.683 ( -0.896 0.000 -0.594) 1.075 17.683 ( -0.896 0.000 0.594) 1.075 17.707 ( -0.258 0.000 -0.783) 0.825 17.707 ( -0.258 0.000 0.783) 0.825 17.819 ( 0.994 0.000 -1.469) 1.774 17.819 ( 0.994 0.000 1.469) 1.774 17.848 ( -0.231 0.000 -2.527) 2.538 17.848 ( -0.231 0.000 2.527) 2.538 17.924 ( 0.555 0.000 -3.032) 3.082 17.924 ( 0.555 0.000 3.032) 3.082 18.023 ( -0.819 0.000 -2.455) 2.588 18.023 ( -0.819 0.000 2.455) 2.588 24.404 ( -0.008 0.000 -0.052) 0.053 24.404 ( -0.008 0.000 0.052) 0.053 24.411 ( -0.232 0.000 -0.061) 0.240 24.411 ( -0.232 0.000 0.061) 0.240 24.434 ( 0.326 0.000 -0.047) 0.329 24.434 ( 0.326 0.000 0.047) 0.329 24.451 ( -0.181 0.000 -0.204) 0.273 24.451 ( -0.181 0.000 0.204) 0.273 25.190 ( 1.532 0.000 -1.059) 1.863 25.190 ( 1.532 0.000 1.059) 1.863 25.288 ( 1.730 0.000 -1.066) 2.032 25.288 ( 1.730 0.000 1.066) 2.032 25.390 ( -1.114 0.000 -1.036) 1.521 25.390 ( -1.114 0.000 1.036) 1.521 25.460 ( -4.154 0.000 -1.219) 4.329 25.460 ( -4.154 0.000 1.219) 4.329 25.570 ( -2.982 0.000 -0.033) 2.982 25.570 ( -2.982 0.000 0.033) 2.982 25.660 ( -1.316 0.000 -6.713) 6.841 25.660 ( -1.316 0.000 6.713) 6.841 25.665 ( 0.006 0.000 -2.491) 2.491 25.665 ( 0.006 0.000 2.491) 2.491 25.840 ( -1.062 0.000 -1.906) 2.182 25.840 ( -1.062 0.000 1.906) 2.182 26.103 ( 6.199 0.000 -6.946) 9.310 26.103 ( 6.199 0.000 6.946) 9.310 26.272 ( 13.743 0.000 -0.415) 13.749 26.272 ( 13.743 0.000 0.415) 13.749 26.543 ( -5.071 0.000 -7.713) 9.231 26.543 ( -5.071 0.000 7.713) 9.231 26.914 ( -6.088 0.000 -6.537) 8.933 26.914 ( -6.088 0.000 6.537) 8.933 ======================= Grid point 54 (21/27) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 7.776 0.000 -2.450) 8.152 0.763 ( 7.776 0.000 2.450) 8.152 0.878 ( 0.644 0.000 -2.841) 2.913 0.878 ( 0.644 0.000 2.840) 2.913 0.957 ( 1.372 0.000 -0.112) 1.376 0.957 ( 1.372 0.000 0.112) 1.376 1.082 ( -6.982 0.000 -3.145) 7.658 1.082 ( -6.982 0.000 3.145) 7.658 1.201 ( 0.329 0.000 -0.569) 0.657 1.201 ( 0.329 0.000 0.569) 0.657 1.220 ( -1.469 0.000 -0.152) 1.477 1.220 ( -1.469 0.000 0.152) 1.477 1.332 ( 5.832 0.000 -2.258) 6.254 1.332 ( 5.832 0.000 2.258) 6.254 1.378 ( 3.901 0.000 -2.079) 4.421 1.378 ( 3.901 0.000 2.079) 4.421 1.455 ( -3.807 0.000 -1.487) 4.087 1.455 ( -3.807 0.000 1.487) 4.087 1.485 ( -4.082 0.000 -0.139) 4.084 1.485 ( -4.082 0.000 0.139) 4.084 1.505 ( 1.160 0.000 -1.229) 1.690 1.505 ( 1.160 0.000 1.229) 1.690 1.543 ( -1.875 0.000 -1.215) 2.234 1.543 ( -1.875 0.000 1.215) 2.234 1.586 ( 4.171 0.000 -3.258) 5.293 1.586 ( 4.171 0.000 3.258) 5.293 1.671 ( -1.300 0.000 -1.634) 2.088 1.671 ( -1.300 0.000 1.634) 2.088 1.699 ( -0.633 0.000 -2.422) 2.503 1.699 ( -0.633 0.000 2.422) 2.503 1.757 ( -2.618 0.000 -0.204) 2.626 1.757 ( -2.618 0.000 0.204) 2.626 1.820 ( 3.125 0.000 -0.600) 3.182 1.820 ( 3.125 0.000 0.600) 3.182 1.847 ( -1.247 0.000 -1.055) 1.633 1.847 ( -1.247 0.000 1.055) 1.633 1.871 ( 6.093 0.000 -6.897) 9.202 1.871 ( 6.093 0.000 6.897) 9.202 1.932 ( -1.066 0.000 -1.225) 1.624 1.932 ( -1.066 0.000 1.225) 1.624 1.951 ( -0.026 0.000 -3.664) 3.664 1.951 ( -0.026 0.000 3.664) 3.664 2.033 ( -2.665 0.000 -2.057) 3.366 2.033 ( -2.665 0.000 2.057) 3.366 2.076 ( -0.008 0.000 -1.093) 1.093 2.076 ( -0.008 0.000 1.093) 1.093 2.125 ( -4.128 0.000 -2.861) 5.023 2.125 ( -4.128 0.000 2.861) 5.023 2.148 ( -0.455 0.000 -2.059) 2.109 2.148 ( -0.455 0.000 2.059) 2.109 2.201 ( -2.949 0.000 -0.847) 3.068 2.201 ( -2.949 0.000 0.847) 3.068 2.280 ( 3.242 0.000 -1.190) 3.453 2.280 ( 3.242 0.000 1.190) 3.453 2.310 ( 0.640 0.000 -1.067) 1.244 2.310 ( 0.640 0.000 1.067) 1.244 2.413 ( -1.527 0.000 -3.054) 3.414 2.413 ( -1.527 0.000 3.054) 3.414 2.424 ( -1.777 0.000 -2.996) 3.483 2.424 ( -1.777 0.000 2.996) 3.483 2.489 ( 2.156 0.000 -0.137) 2.161 2.489 ( 2.156 0.000 0.137) 2.161 2.537 ( -2.851 0.000 -2.225) 3.617 2.537 ( -2.851 0.000 2.225) 3.617 2.647 ( 0.912 0.000 -1.129) 1.451 2.647 ( 0.912 0.000 1.129) 1.451 2.675 ( -1.603 0.000 -0.650) 1.729 2.675 ( -1.603 0.000 0.650) 1.729 2.952 ( 2.029 0.000 -3.491) 4.038 2.952 ( 2.029 0.000 3.491) 4.038 2.985 ( -0.987 0.000 -1.841) 2.089 2.985 ( -0.987 0.000 1.841) 2.089 3.153 ( -0.982 0.000 -5.137) 5.230 3.153 ( -0.982 0.000 5.137) 5.230 3.171 ( -3.348 0.000 -4.469) 5.584 3.171 ( -3.348 0.000 4.469) 5.584 3.244 ( 0.658 0.000 -0.235) 0.699 3.244 ( 0.658 0.000 0.235) 0.699 3.276 ( -2.326 0.000 -1.871) 2.985 3.276 ( -2.326 0.000 1.871) 2.985 3.675 ( 6.102 0.000 -2.532) 6.606 3.675 ( 6.102 0.000 2.532) 6.606 3.756 ( -2.199 0.000 -3.854) 4.438 3.756 ( -2.199 0.000 3.854) 4.438 3.805 ( 1.603 0.000 -1.814) 2.421 3.805 ( 1.603 0.000 1.814) 2.421 3.812 ( 0.338 0.000 -1.615) 1.650 3.812 ( 0.338 0.000 1.615) 1.650 4.386 ( 2.022 0.000 -1.014) 2.262 4.386 ( 2.022 0.000 1.014) 2.262 4.441 ( -3.214 0.000 -0.191) 3.220 4.441 ( -3.214 0.000 0.191) 3.220 4.604 ( 5.652 0.000 -3.575) 6.688 4.604 ( 5.652 0.000 3.575) 6.688 4.676 ( -1.276 0.000 -1.666) 2.098 4.676 ( -1.276 0.000 1.666) 2.098 4.727 ( 1.048 0.000 -0.782) 1.307 4.727 ( 1.048 0.000 0.782) 1.307 4.780 ( -3.056 0.000 -2.028) 3.667 4.780 ( -3.056 0.000 2.028) 3.667 4.828 ( 1.276 0.000 -0.285) 1.308 4.828 ( 1.276 0.000 0.285) 1.308 4.878 ( -2.831 0.000 -0.820) 2.948 4.878 ( -2.831 0.000 0.820) 2.948 5.031 ( 1.404 0.000 -0.843) 1.637 5.031 ( 1.404 0.000 0.843) 1.637 5.043 ( -0.883 0.000 -1.018) 1.348 5.043 ( -0.883 0.000 1.018) 1.348 5.066 ( 0.349 0.000 -0.421) 0.547 5.066 ( 0.349 0.000 0.421) 0.547 5.101 ( -2.953 0.000 -0.348) 2.974 5.101 ( -2.953 0.000 0.348) 2.974 5.309 ( 2.243 0.000 -5.486) 5.927 5.309 ( 2.243 0.000 5.486) 5.927 5.334 ( -0.153 0.000 -5.204) 5.207 5.334 ( -0.153 0.000 5.204) 5.207 5.694 ( 12.835 0.000 -6.412) 14.348 5.694 ( 12.835 0.000 6.412) 14.348 5.913 ( -9.526 0.000 -7.719) 12.261 5.913 ( -9.526 0.000 7.719) 12.261 13.981 ( 0.652 0.000 -0.935) 1.140 13.981 ( 0.652 0.000 0.935) 1.140 13.995 ( -0.589 0.000 -0.517) 0.784 13.995 ( -0.589 0.000 0.517) 0.784 14.025 ( 1.475 0.000 -0.656) 1.614 14.025 ( 1.475 0.000 0.656) 1.614 14.060 ( -1.908 0.000 -0.154) 1.914 14.060 ( -1.908 0.000 0.154) 1.914 14.408 ( 0.462 0.000 -0.694) 0.833 14.408 ( 0.462 0.000 0.694) 0.833 14.415 ( -0.223 0.000 -0.605) 0.645 14.415 ( -0.223 0.000 0.605) 0.645 14.498 ( 0.862 0.000 -1.220) 1.494 14.498 ( 0.862 0.000 1.220) 1.494 14.519 ( -1.204 0.000 -1.746) 2.121 14.519 ( -1.204 0.000 1.746) 2.121 17.383 ( 0.242 0.000 -0.918) 0.949 17.383 ( 0.242 0.000 0.918) 0.949 17.392 ( -0.602 0.000 -1.295) 1.428 17.392 ( -0.602 0.000 1.295) 1.428 17.434 ( 0.463 0.000 -2.057) 2.108 17.434 ( 0.463 0.000 2.057) 2.108 17.446 ( -0.723 0.000 -2.114) 2.234 17.446 ( -0.723 0.000 2.114) 2.234 17.619 ( 1.685 0.000 -0.659) 1.809 17.619 ( 1.685 0.000 0.659) 1.809 17.649 ( -0.831 0.000 -0.282) 0.878 17.649 ( -0.831 0.000 0.282) 0.878 17.671 ( 0.670 0.000 -0.018) 0.670 17.671 ( 0.670 0.000 0.018) 0.670 17.694 ( -1.110 0.000 -0.505) 1.219 17.694 ( -1.110 0.000 0.505) 1.219 17.833 ( 0.609 0.000 -2.020) 2.110 17.833 ( 0.609 0.000 2.020) 2.110 17.844 ( -0.419 0.000 -2.461) 2.497 17.844 ( -0.419 0.000 2.461) 2.497 17.951 ( 2.187 0.000 -2.515) 3.333 17.951 ( 2.187 0.000 2.515) 3.333 17.995 ( -2.085 0.000 -2.290) 3.097 17.995 ( -2.085 0.000 2.290) 3.097 24.405 ( 0.058 0.000 -0.024) 0.063 24.405 ( 0.058 0.000 0.024) 0.063 24.407 ( -0.162 0.000 -0.051) 0.169 24.407 ( -0.162 0.000 0.051) 0.169 24.440 ( 0.341 0.000 -0.090) 0.353 24.440 ( 0.341 0.000 0.090) 0.353 24.446 ( -0.291 0.000 -0.154) 0.329 24.446 ( -0.291 0.000 0.154) 0.329 25.242 ( 3.863 0.000 -2.844) 4.797 25.242 ( 3.863 0.000 2.844) 4.797 25.313 ( -1.030 0.000 -1.566) 1.874 25.313 ( -1.030 0.000 1.566) 1.874 25.351 ( -1.103 0.000 -3.265) 3.447 25.351 ( -1.103 0.000 3.265) 3.447 25.387 ( -3.152 0.000 -0.032) 3.152 25.387 ( -3.152 0.000 0.032) 3.152 25.534 ( -0.052 0.000 -0.641) 0.643 25.534 ( -0.052 0.000 0.641) 0.643 25.566 ( -3.336 0.000 -2.486) 4.161 25.566 ( -3.336 0.000 2.486) 4.161 25.757 ( 4.392 0.000 -6.667) 7.984 25.757 ( 4.392 0.000 6.667) 7.984 25.819 ( -1.998 0.000 -6.495) 6.795 25.819 ( -1.998 0.000 6.495) 6.795 26.251 ( 8.663 0.000 -6.694) 10.948 26.251 ( 8.663 0.000 6.694) 10.948 26.414 ( -8.040 0.000 -6.750) 10.498 26.414 ( -8.040 0.000 6.750) 10.498 26.532 ( 12.987 0.000 -0.928) 13.020 26.532 ( 12.987 0.000 0.928) 13.020 26.755 ( -10.292 0.000 -2.634) 10.624 26.755 ( -10.292 0.000 2.634) 10.624 ======================= Grid point 60 (22/27) ======================= q-point: ( 0.00 0.20 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 0.000 4.367 -14.366) 15.015 0.734 ( 0.000 4.367 14.366) 15.015 0.785 ( 0.000 8.258 -11.782) 14.388 0.785 ( 0.000 8.258 11.782) 14.388 1.037 ( 0.000 -0.460 -1.622) 1.686 1.037 ( 0.000 -0.460 1.622) 1.686 1.072 ( 0.000 -3.383 -1.461) 3.685 1.072 ( 0.000 -3.383 1.461) 3.685 1.173 ( 0.000 -0.515 -2.541) 2.593 1.173 ( 0.000 -0.515 2.541) 2.593 1.188 ( 0.000 -1.083 -2.282) 2.525 1.188 ( 0.000 -1.083 2.282) 2.525 1.360 ( 0.000 3.966 -5.365) 6.672 1.360 ( 0.000 3.966 5.365) 6.672 1.378 ( 0.000 1.020 -2.306) 2.522 1.378 ( 0.000 1.020 2.306) 2.522 1.421 ( 0.000 2.830 -13.010) 13.314 1.421 ( 0.000 2.830 13.010) 13.314 1.453 ( 0.000 -1.283 -0.085) 1.286 1.453 ( 0.000 -1.283 0.085) 1.286 1.549 ( 0.000 0.086 -5.056) 5.057 1.549 ( 0.000 0.086 5.056) 5.057 1.571 ( 0.000 2.591 -3.179) 4.101 1.571 ( 0.000 2.591 3.179) 4.101 1.613 ( 0.000 2.165 -3.755) 4.334 1.613 ( 0.000 2.165 3.755) 4.334 1.687 ( 0.000 0.708 -2.691) 2.782 1.687 ( 0.000 0.708 2.691) 2.782 1.711 ( 0.000 0.544 -0.475) 0.722 1.711 ( 0.000 0.544 0.475) 0.722 1.756 ( 0.000 -0.388 -1.893) 1.933 1.756 ( 0.000 -0.388 1.893) 1.933 1.825 ( 0.000 0.268 -1.213) 1.243 1.825 ( 0.000 0.268 1.213) 1.243 1.866 ( 0.000 -0.373 -0.840) 0.919 1.866 ( 0.000 -0.373 0.840) 0.919 1.885 ( 0.000 -0.683 -3.290) 3.360 1.885 ( 0.000 -0.683 3.290) 3.360 1.931 ( 0.000 -0.146 -1.288) 1.296 1.931 ( 0.000 -0.146 1.288) 1.296 1.935 ( 0.000 -2.638 -2.394) 3.563 1.935 ( 0.000 -2.638 2.394) 3.563 2.069 ( 0.000 2.423 -3.992) 4.670 2.069 ( 0.000 2.423 3.992) 4.670 2.105 ( 0.000 2.463 -0.871) 2.613 2.105 ( 0.000 2.463 0.871) 2.613 2.132 ( 0.000 -1.031 -0.764) 1.283 2.132 ( 0.000 -1.031 0.764) 1.283 2.185 ( 0.000 -1.208 -1.397) 1.847 2.185 ( 0.000 -1.208 1.397) 1.847 2.198 ( 0.000 -0.220 -2.247) 2.257 2.198 ( 0.000 -0.220 2.247) 2.257 2.287 ( 0.000 1.276 -0.333) 1.318 2.287 ( 0.000 1.276 0.333) 1.318 2.401 ( 0.000 0.384 -2.249) 2.282 2.401 ( 0.000 -0.817 -1.368) 1.593 2.401 ( 0.000 -1.069 1.147) 1.567 2.401 ( 0.000 0.662 2.470) 2.557 2.459 ( 0.000 -0.809 -1.923) 2.086 2.459 ( 0.000 -0.809 1.923) 2.086 2.503 ( 0.000 -3.559 -3.858) 5.249 2.503 ( 0.000 -3.559 3.858) 5.249 2.515 ( 0.000 -1.539 -1.846) 2.403 2.515 ( 0.000 -1.539 1.846) 2.403 2.678 ( 0.000 -0.059 -1.214) 1.215 2.678 ( 0.000 -0.059 1.214) 1.215 2.770 ( 0.000 -0.985 -6.779) 6.850 2.770 ( 0.000 -0.985 6.779) 6.850 2.863 ( 0.000 -5.703 -0.487) 5.724 2.863 ( 0.000 -5.703 0.487) 5.724 2.892 ( 0.000 -3.365 -3.042) 4.536 2.892 ( 0.000 -3.365 3.042) 4.536 3.192 ( 0.000 -1.243 -6.958) 7.068 3.192 ( 0.000 -1.243 6.958) 7.068 3.265 ( 0.000 -2.558 -2.770) 3.771 3.265 ( 0.000 -2.558 2.770) 3.771 3.350 ( 0.000 0.310 -0.676) 0.744 3.350 ( 0.000 0.310 0.676) 0.744 3.362 ( 0.000 -0.011 -0.501) 0.501 3.362 ( 0.000 -0.011 0.501) 0.501 3.455 ( 0.000 1.196 -3.000) 3.229 3.455 ( 0.000 1.196 3.000) 3.229 3.603 ( 0.000 -3.175 -1.798) 3.649 3.603 ( 0.000 -3.175 1.798) 3.649 3.792 ( 0.000 2.698 -1.980) 3.347 3.792 ( 0.000 2.698 1.980) 3.347 3.822 ( 0.000 0.003 -1.821) 1.821 3.822 ( 0.000 0.003 1.821) 1.821 4.379 ( 0.000 1.889 -1.036) 2.155 4.379 ( 0.000 1.889 1.036) 2.155 4.441 ( 0.000 2.869 -5.392) 6.108 4.441 ( 0.000 2.869 5.392) 6.108 4.678 ( 0.000 0.756 -3.217) 3.305 4.678 ( 0.000 0.756 3.217) 3.305 4.682 ( 0.000 0.144 -1.058) 1.067 4.682 ( 0.000 0.144 1.058) 1.067 4.729 ( 0.000 1.565 -1.214) 1.981 4.729 ( 0.000 1.565 1.214) 1.981 4.806 ( 0.000 -0.132 -0.767) 0.778 4.806 ( 0.000 -0.132 0.767) 0.778 4.869 ( 0.000 -0.495 -0.994) 1.111 4.869 ( 0.000 -0.495 0.994) 1.111 4.872 ( 0.000 -0.340 -3.646) 3.662 4.872 ( 0.000 -0.340 3.646) 3.662 4.925 ( 0.000 3.027 -3.375) 4.534 4.925 ( 0.000 3.027 3.375) 4.534 5.075 ( 0.000 0.931 -1.071) 1.419 5.075 ( 0.000 0.931 1.071) 1.419 5.159 ( 0.000 1.209 -7.867) 7.959 5.159 ( 0.000 1.209 7.867) 7.959 5.198 ( 0.000 -2.859 -2.122) 3.561 5.198 ( 0.000 -2.859 2.122) 3.561 5.234 ( 0.000 -0.934 -1.845) 2.068 5.234 ( 0.000 -0.934 1.845) 2.068 5.248 ( 0.000 -0.293 -5.445) 5.453 5.248 ( 0.000 -0.293 5.445) 5.453 5.459 ( 0.000 7.900 -12.605) 14.876 5.459 ( 0.000 7.900 12.605) 14.876 6.003 ( 0.000 -7.486 -11.350) 13.596 6.003 ( 0.000 -7.486 11.350) 13.596 13.976 ( 0.000 0.018 -1.574) 1.574 13.976 ( 0.000 0.018 1.574) 1.574 13.979 ( 0.000 -0.074 -1.467) 1.469 13.979 ( 0.000 -0.074 1.467) 1.469 14.035 ( 0.000 0.978 -0.238) 1.006 14.035 ( 0.000 0.978 0.238) 1.006 14.095 ( 0.000 -0.368 -0.840) 0.917 14.095 ( 0.000 -0.368 0.840) 0.917 14.394 ( 0.000 -0.114 -0.651) 0.661 14.394 ( 0.000 -0.114 0.651) 0.661 14.410 ( 0.000 -0.430 -0.878) 0.978 14.410 ( 0.000 -0.430 0.878) 0.978 14.483 ( 0.000 -0.170 -0.588) 0.612 14.483 ( 0.000 -0.170 0.588) 0.612 14.536 ( 0.000 -1.231 -2.342) 2.646 14.536 ( 0.000 -1.231 2.342) 2.646 17.384 ( 0.000 -0.069 -0.455) 0.460 17.384 ( 0.000 -0.069 0.455) 0.460 17.396 ( 0.000 -0.565 -1.484) 1.588 17.396 ( 0.000 -0.565 1.484) 1.588 17.446 ( 0.000 0.757 -1.793) 1.946 17.446 ( 0.000 0.757 1.793) 1.946 17.467 ( 0.000 0.570 -0.792) 0.976 17.467 ( 0.000 0.570 0.792) 0.976 17.587 ( 0.000 0.595 -0.284) 0.659 17.587 ( 0.000 0.595 0.284) 0.659 17.623 ( 0.000 -0.199 -0.463) 0.504 17.623 ( 0.000 -0.199 0.463) 0.504 17.691 ( 0.000 -0.226 -0.491) 0.541 17.691 ( 0.000 -0.226 0.491) 0.541 17.704 ( 0.000 -0.173 -0.739) 0.759 17.704 ( 0.000 -0.173 0.739) 0.759 17.830 ( 0.000 1.983 -2.329) 3.058 17.830 ( 0.000 1.983 2.329) 3.058 17.855 ( 0.000 0.370 -2.345) 2.374 17.855 ( 0.000 0.370 2.345) 2.374 17.925 ( 0.000 0.434 -3.045) 3.076 17.925 ( 0.000 0.434 3.045) 3.076 18.010 ( 0.000 -1.873 -2.776) 3.349 18.010 ( 0.000 -1.873 2.776) 3.349 24.391 ( 0.000 -0.783 -0.736) 1.075 24.391 ( 0.000 -0.783 0.736) 1.075 24.401 ( 0.000 -0.970 -0.353) 1.032 24.401 ( 0.000 -0.970 0.353) 1.032 24.452 ( 0.000 1.543 -0.515) 1.626 24.452 ( 0.000 1.543 0.515) 1.626 24.465 ( 0.000 0.912 -0.611) 1.098 24.465 ( 0.000 0.912 0.611) 1.098 25.189 ( 0.000 1.026 -0.142) 1.036 25.189 ( 0.000 1.026 0.142) 1.036 25.260 ( 0.000 -0.779 -0.394) 0.873 25.260 ( 0.000 -0.779 0.394) 0.873 25.425 ( 0.000 2.115 -4.372) 4.856 25.425 ( 0.000 2.115 4.372) 4.856 25.494 ( 0.000 -2.080 -1.529) 2.582 25.494 ( 0.000 -2.080 1.529) 2.582 25.584 ( 0.000 0.151 -3.352) 3.356 25.584 ( 0.000 0.151 3.352) 3.356 25.631 ( 0.000 1.283 -6.035) 6.170 25.631 ( 0.000 1.283 6.035) 6.170 25.752 ( 0.000 1.581 -8.376) 8.524 25.752 ( 0.000 1.581 8.376) 8.524 25.877 ( 0.000 -0.921 -8.340) 8.391 25.877 ( 0.000 -0.921 8.340) 8.391 26.067 ( 0.000 1.328 -8.823) 8.922 26.067 ( 0.000 1.328 8.823) 8.922 26.081 ( 0.000 0.697 -3.411) 3.481 26.081 ( 0.000 0.697 3.411) 3.481 26.603 ( 0.000 1.210 -8.156) 8.245 26.603 ( 0.000 1.210 8.156) 8.245 26.892 ( 0.000 -7.656 -7.572) 10.768 26.892 ( 0.000 -7.656 7.572) 10.768 ======================= Grid point 62 (23/27) ======================= q-point: ( 0.20 0.20 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 1.707 5.123 -10.889) 12.155 0.720 ( 1.707 5.123 10.889) 12.155 0.854 ( 4.822 7.333 -8.909) 12.506 0.854 ( 4.822 7.333 8.909) 12.506 1.029 ( -0.879 2.276 -1.080) 2.668 1.029 ( -0.879 2.276 1.080) 2.668 1.102 ( 2.251 -5.458 -1.450) 6.079 1.102 ( 2.251 -5.458 1.450) 6.079 1.154 ( -0.563 -1.497 -3.079) 3.470 1.154 ( -0.563 -1.497 3.079) 3.470 1.212 ( 1.082 -1.145 -2.045) 2.582 1.212 ( 1.082 -1.145 2.045) 2.582 1.317 ( -4.158 1.795 -0.694) 4.582 1.317 ( -4.158 1.795 0.694) 4.582 1.372 ( -0.152 2.322 -1.626) 2.839 1.372 ( -0.152 2.322 1.626) 2.839 1.450 ( 0.363 -0.761 -4.834) 4.907 1.450 ( 0.363 -0.761 4.834) 4.907 1.468 ( 2.914 0.459 -2.143) 3.646 1.468 ( 2.914 0.459 2.143) 3.646 1.544 ( -0.468 1.555 -1.388) 2.136 1.544 ( -0.468 1.555 1.388) 2.136 1.579 ( -0.428 2.424 -2.487) 3.499 1.579 ( -0.428 2.424 2.487) 3.499 1.638 ( 1.700 3.013 -3.500) 4.921 1.638 ( 1.700 3.013 3.500) 4.921 1.659 ( -2.297 0.159 -3.079) 3.845 1.659 ( -2.297 0.159 3.079) 3.845 1.706 ( 1.972 0.924 -2.050) 2.991 1.706 ( 1.972 0.924 2.050) 2.991 1.739 ( -0.153 -0.607 -0.073) 0.631 1.739 ( -0.153 -0.607 0.073) 0.631 1.820 ( -3.055 1.307 -0.160) 3.327 1.820 ( -3.055 1.307 0.160) 3.327 1.859 ( -0.187 -0.248 -1.121) 1.163 1.859 ( -0.187 -0.248 1.121) 1.163 1.889 ( -0.405 1.376 -3.613) 3.888 1.889 ( -0.405 1.376 3.613) 3.888 1.917 ( 1.846 -1.293 -0.379) 2.286 1.917 ( 1.846 -1.293 0.379) 2.286 1.951 ( -0.467 -1.387 -0.969) 1.755 1.951 ( -0.467 -1.387 0.969) 1.755 2.049 ( -0.881 0.430 -3.056) 3.210 2.049 ( -0.881 0.430 3.056) 3.210 2.092 ( -1.360 0.673 -0.687) 1.666 2.092 ( -1.360 0.673 0.687) 1.666 2.128 ( -1.332 0.451 -1.012) 1.732 2.128 ( -1.332 0.451 1.012) 1.732 2.184 ( 1.011 -1.904 -1.875) 2.857 2.184 ( 1.011 -1.904 1.875) 2.857 2.211 ( 1.010 -0.501 -2.764) 2.985 2.211 ( 1.010 -0.501 2.764) 2.985 2.288 ( 0.205 2.177 -1.090) 2.443 2.288 ( 0.205 2.177 1.090) 2.443 2.356 ( -4.182 1.538 -3.848) 5.888 2.356 ( -4.182 1.538 3.848) 5.888 2.422 ( 1.104 -1.164 -0.634) 1.725 2.422 ( 1.104 -1.164 0.634) 1.725 2.449 ( -0.774 -0.489 -1.619) 1.860 2.449 ( -0.774 -0.489 1.619) 1.860 2.485 ( -0.963 -0.114 -0.496) 1.090 2.485 ( -0.963 -0.114 0.496) 1.090 2.542 ( 1.686 -2.560 -1.513) 3.418 2.542 ( 1.686 -2.560 1.513) 3.418 2.660 ( -4.232 -0.254 -2.083) 4.724 2.660 ( -4.232 -0.254 2.083) 4.724 2.687 ( -3.306 -1.321 -1.465) 3.850 2.687 ( -3.306 -1.321 1.465) 3.850 2.865 ( 0.731 -5.879 -1.216) 6.048 2.865 ( 0.731 -5.879 1.216) 6.048 2.920 ( 0.730 -5.590 -0.716) 5.683 2.920 ( 0.730 -5.590 0.716) 5.683 3.177 ( -1.177 -0.447 -5.009) 5.165 3.177 ( -1.177 -0.447 5.009) 5.165 3.237 ( -3.401 -1.615 -1.819) 4.181 3.237 ( -3.401 -1.615 1.819) 4.181 3.292 ( -4.201 0.690 -2.168) 4.777 3.292 ( -4.201 0.690 2.168) 4.777 3.312 ( -2.314 -0.286 -3.159) 3.926 3.312 ( -2.314 -0.286 3.159) 3.926 3.542 ( 6.491 0.610 -0.698) 6.557 3.542 ( 6.491 0.610 0.698) 6.557 3.663 ( 3.593 -4.027 -0.960) 5.482 3.663 ( 3.593 -4.027 0.960) 5.482 3.793 ( 0.613 1.142 -1.463) 1.955 3.793 ( 0.613 1.142 1.463) 1.955 3.835 ( 0.913 0.888 -1.113) 1.692 3.835 ( 0.913 0.888 1.113) 1.692 4.389 ( 0.898 2.278 -0.729) 2.555 4.389 ( 0.898 2.278 0.729) 2.555 4.471 ( 2.990 2.061 -4.141) 5.508 4.471 ( 2.990 2.061 4.141) 5.508 4.613 ( -4.302 2.442 -3.154) 5.867 4.613 ( -4.302 2.442 3.154) 5.867 4.692 ( 0.062 0.585 -0.398) 0.710 4.692 ( 0.062 0.585 0.398) 0.710 4.732 ( 0.207 1.277 -1.159) 1.737 4.732 ( 0.207 1.277 1.159) 1.737 4.789 ( -0.408 0.327 -1.351) 1.449 4.789 ( -0.408 0.327 1.351) 1.449 4.850 ( -1.035 -0.007 -1.568) 1.879 4.850 ( -1.035 -0.007 1.568) 1.879 4.897 ( 0.747 0.258 -1.290) 1.513 4.897 ( 0.747 0.258 1.290) 1.513 4.980 ( 3.582 0.567 -3.024) 4.722 4.980 ( 3.582 0.567 3.024) 4.722 5.070 ( -0.337 0.732 -1.572) 1.766 5.070 ( -0.337 0.732 1.572) 1.766 5.111 ( -2.920 0.826 -1.537) 3.402 5.111 ( -2.920 0.826 1.537) 3.402 5.165 ( -3.007 -0.840 -0.475) 3.157 5.165 ( -3.007 -0.840 0.475) 3.157 5.260 ( 3.514 0.072 -1.255) 3.732 5.260 ( 3.514 0.072 1.255) 3.732 5.344 ( 3.976 1.113 -1.134) 4.282 5.344 ( 3.976 1.113 1.134) 4.282 5.483 ( 4.973 3.725 -4.360) 7.591 5.483 ( 4.973 3.725 4.360) 7.591 5.970 ( -3.740 -7.301 -9.729) 12.726 5.970 ( -3.740 -7.301 9.729) 12.726 13.976 ( 0.161 0.195 -1.378) 1.401 13.976 ( 0.161 0.195 1.378) 1.401 13.988 ( 0.848 -0.089 -1.228) 1.495 13.988 ( 0.848 -0.089 1.228) 1.495 14.028 ( -0.692 0.838 -0.285) 1.124 14.028 ( -0.692 0.838 0.285) 1.124 14.085 ( -1.057 -0.444 -0.654) 1.320 14.085 ( -1.057 -0.444 0.654) 1.320 14.396 ( 0.268 -0.211 -0.616) 0.704 14.396 ( 0.268 -0.211 0.616) 0.704 14.411 ( 0.048 -0.456 -0.827) 0.946 14.411 ( 0.048 -0.456 0.827) 0.946 14.486 ( 0.289 -0.160 -0.702) 0.776 14.486 ( 0.289 -0.160 0.702) 0.776 14.529 ( -0.697 -1.059 -2.080) 2.436 14.529 ( -0.697 -1.059 2.080) 2.436 17.381 ( -0.165 -0.091 -0.331) 0.381 17.381 ( -0.165 -0.091 0.331) 0.381 17.394 ( -0.268 -0.587 -1.224) 1.383 17.394 ( -0.268 -0.587 1.224) 1.383 17.442 ( -0.268 0.850 -1.415) 1.672 17.442 ( -0.268 0.850 1.415) 1.672 17.464 ( -0.408 0.469 -1.322) 1.461 17.464 ( -0.408 0.469 1.322) 1.461 17.598 ( 1.059 0.610 -0.352) 1.272 17.598 ( 1.059 0.610 0.352) 1.272 17.635 ( 1.048 -0.163 -0.494) 1.170 17.635 ( 1.048 -0.163 0.494) 1.170 17.684 ( -0.608 0.149 -0.420) 0.753 17.684 ( -0.608 0.149 0.420) 0.753 17.705 ( -0.133 -0.161 -0.830) 0.856 17.705 ( -0.133 -0.161 0.830) 0.856 17.835 ( 0.407 1.401 -1.852) 2.357 17.835 ( 0.407 1.401 1.852) 2.357 17.855 ( 0.180 0.786 -2.312) 2.449 17.855 ( 0.180 0.786 2.312) 2.449 17.924 ( 0.118 0.048 -2.921) 2.924 17.924 ( 0.118 0.048 2.921) 2.924 18.005 ( -0.678 -1.748 -2.409) 3.053 18.005 ( -0.678 -1.748 2.409) 3.053 24.390 ( -0.081 -0.868 -0.580) 1.047 24.390 ( -0.081 -0.868 0.580) 1.047 24.398 ( -0.286 -0.994 -0.228) 1.059 24.398 ( -0.286 -0.994 0.228) 1.059 24.454 ( 0.212 1.460 -0.366) 1.520 24.454 ( 0.212 1.460 0.366) 1.520 24.464 ( -0.077 0.984 -0.526) 1.118 24.464 ( -0.077 0.984 0.526) 1.118 25.200 ( 1.505 1.068 -1.068) 2.132 25.200 ( 1.505 1.068 1.068) 2.132 25.279 ( 1.685 -0.926 -1.049) 2.190 25.279 ( 1.685 -0.926 1.049) 2.190 25.408 ( -1.913 1.379 -3.605) 4.308 25.408 ( -1.913 1.379 3.605) 4.308 25.451 ( -3.480 -0.668 -1.438) 3.824 25.451 ( -3.480 -0.668 1.438) 3.824 25.593 ( -1.471 1.947 -2.547) 3.527 25.593 ( -1.471 1.947 2.547) 3.527 25.640 ( 0.770 -0.659 -6.195) 6.277 25.640 ( 0.770 -0.659 6.195) 6.277 25.691 ( -2.904 1.687 -2.406) 4.132 25.691 ( -2.904 1.687 2.406) 4.132 25.829 ( -1.725 -1.245 -3.755) 4.316 25.829 ( -1.725 -1.245 3.755) 4.316 26.128 ( 6.527 2.359 -6.706) 9.651 26.128 ( 6.527 2.359 6.706) 9.651 26.259 ( 12.715 -1.302 -1.962) 12.931 26.259 ( 12.715 -1.302 1.962) 12.931 26.555 ( -4.854 1.417 -7.337) 8.910 26.555 ( -4.854 1.417 7.337) 8.910 26.842 ( -5.147 -6.846 -5.240) 10.041 26.842 ( -5.147 -6.846 5.240) 10.041 ======================= Grid point 64 (24/27) ======================= q-point: ( 0.40 0.20 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 7.818 5.200 -5.550) 10.907 0.821 ( 7.818 5.200 5.550) 10.907 0.933 ( 0.278 5.271 -3.794) 6.500 0.933 ( 0.278 5.271 3.794) 6.500 0.998 ( 0.302 3.844 -1.455) 4.122 0.998 ( 0.302 3.844 1.455) 4.122 1.086 ( -5.099 0.374 -2.375) 5.638 1.086 ( -5.099 0.374 2.375) 5.638 1.169 ( 2.466 -3.284 -0.937) 4.212 1.169 ( 2.466 -3.284 0.937) 4.212 1.223 ( -2.428 0.137 -2.208) 3.284 1.223 ( -2.428 0.137 2.208) 3.284 1.277 ( 3.774 -4.303 -1.751) 5.986 1.277 ( 3.774 -4.303 1.751) 5.986 1.360 ( -2.779 -3.157 -2.394) 4.839 1.360 ( -2.779 -3.157 2.394) 4.839 1.449 ( 1.639 1.214 -1.513) 2.540 1.449 ( 1.639 1.214 1.513) 2.540 1.497 ( -1.782 1.078 -0.648) 2.181 1.497 ( -1.782 1.078 0.648) 2.181 1.540 ( 0.554 2.437 -1.805) 3.083 1.540 ( 0.554 2.437 1.805) 3.083 1.568 ( -1.722 3.032 -1.741) 3.897 1.568 ( -1.722 3.032 1.741) 3.897 1.618 ( 1.773 2.457 -2.741) 4.086 1.618 ( 1.773 2.457 2.741) 4.086 1.662 ( -0.234 -0.492 -1.708) 1.793 1.662 ( -0.234 -0.492 1.708) 1.793 1.720 ( -0.500 0.827 -1.363) 1.671 1.720 ( -0.500 0.827 1.363) 1.671 1.759 ( -2.076 -0.490 -1.126) 2.412 1.759 ( -2.076 -0.490 1.126) 2.412 1.807 ( 2.602 0.535 -2.375) 3.563 1.807 ( 2.602 0.535 2.375) 3.563 1.841 ( -1.298 0.530 -1.050) 1.752 1.841 ( -1.298 0.530 1.050) 1.752 1.903 ( 3.161 0.957 -3.608) 4.891 1.903 ( 3.161 0.957 3.608) 4.891 1.928 ( -1.044 -0.363 -0.845) 1.391 1.928 ( -1.044 -0.363 0.845) 1.391 1.965 ( 2.845 2.446 -6.769) 7.739 1.965 ( 2.845 2.446 6.769) 7.739 2.038 ( -0.393 0.062 -0.728) 0.830 2.038 ( -0.393 0.062 0.728) 0.830 2.077 ( -0.431 0.728 -0.850) 1.199 2.077 ( -0.431 0.728 0.850) 1.199 2.112 ( -1.084 -1.196 -1.140) 1.976 2.112 ( -1.084 -1.196 1.140) 1.976 2.173 ( -1.626 0.880 -2.516) 3.123 2.173 ( -1.626 0.880 2.516) 3.123 2.202 ( -3.786 1.477 -2.699) 4.878 2.202 ( -3.786 1.477 2.699) 4.878 2.281 ( 1.866 -0.164 -1.156) 2.201 2.281 ( 1.866 -0.164 1.156) 2.201 2.311 ( -0.542 0.308 -1.793) 1.898 2.311 ( -0.542 0.308 1.793) 1.898 2.419 ( -0.797 0.265 -2.319) 2.466 2.419 ( -0.797 0.265 2.319) 2.466 2.427 ( -1.367 0.590 -2.117) 2.588 2.427 ( -1.367 0.590 2.117) 2.588 2.494 ( 1.858 0.214 -0.498) 1.936 2.494 ( 1.858 0.214 0.498) 1.936 2.540 ( -2.652 0.563 -2.624) 3.773 2.540 ( -2.652 0.563 2.624) 3.773 2.607 ( 1.443 -3.713 -0.351) 3.999 2.607 ( 1.443 -3.713 0.351) 3.999 2.650 ( -2.258 -1.822 -0.158) 2.906 2.650 ( -2.258 -1.822 0.158) 2.906 2.887 ( 1.418 -6.802 -2.551) 7.402 2.887 ( 1.418 -6.802 2.551) 7.402 2.913 ( -1.100 -7.224 -1.773) 7.519 2.913 ( -1.100 -7.224 1.773) 7.519 3.157 ( -0.606 0.416 -3.213) 3.297 3.157 ( -0.606 0.416 3.213) 3.297 3.172 ( -2.433 0.213 -2.272) 3.335 3.172 ( -2.433 0.213 2.272) 3.335 3.250 ( -0.067 0.456 -0.456) 0.649 3.250 ( -0.067 0.456 0.456) 0.649 3.273 ( -1.990 -0.336 -1.625) 2.591 3.273 ( -1.990 -0.336 1.625) 2.591 3.648 ( 4.102 -1.885 -1.245) 4.683 3.648 ( 4.102 -1.885 1.245) 4.683 3.692 ( -0.569 -3.747 -1.865) 4.224 3.692 ( -0.569 -3.747 1.865) 4.224 3.819 ( 1.821 0.711 -0.922) 2.161 3.819 ( 1.821 0.711 0.922) 2.161 3.843 ( -0.371 1.006 -0.919) 1.412 3.843 ( -0.371 1.006 0.919) 1.412 4.419 ( 2.468 3.044 -1.117) 4.075 4.419 ( 2.468 3.044 1.117) 4.075 4.479 ( -3.196 2.866 -1.374) 4.507 4.479 ( -3.196 2.866 1.374) 4.507 4.608 ( 4.370 0.784 -2.438) 5.065 4.608 ( 4.370 0.784 2.438) 5.065 4.678 ( -1.987 0.004 -1.535) 2.511 4.678 ( -1.987 0.004 1.535) 2.511 4.742 ( 1.093 1.403 -0.480) 1.842 4.742 ( 1.093 1.403 0.480) 1.842 4.775 ( -1.798 -0.012 -0.794) 1.965 4.775 ( -1.798 -0.012 0.794) 1.965 4.843 ( 1.209 1.345 -0.468) 1.868 4.843 ( 1.209 1.345 0.468) 1.868 4.885 ( -2.220 0.605 -1.017) 2.516 4.885 ( -2.220 0.605 1.017) 2.516 5.029 ( 1.874 0.379 -1.739) 2.585 5.029 ( 1.874 0.379 1.739) 2.585 5.061 ( -1.469 0.971 -0.490) 1.827 5.061 ( -1.469 0.971 0.490) 1.827 5.078 ( 0.517 0.982 -1.517) 1.880 5.078 ( 0.517 0.982 1.517) 1.880 5.110 ( -2.493 0.545 -1.617) 3.021 5.110 ( -2.493 0.545 1.617) 3.021 5.324 ( 2.924 1.819 -2.326) 4.155 5.324 ( 2.924 1.819 2.326) 4.155 5.361 ( -0.866 3.217 -2.722) 4.302 5.361 ( -0.866 3.217 2.722) 4.302 5.659 ( 11.130 -3.369 -5.149) 12.718 5.659 ( 11.130 -3.369 5.149) 12.718 5.853 ( -8.533 -6.062 -7.213) 12.712 5.853 ( -8.533 -6.062 7.213) 12.712 13.985 ( 0.768 0.445 -0.927) 1.284 13.985 ( 0.768 0.445 0.927) 1.284 14.000 ( -0.405 0.508 -0.446) 0.788 14.000 ( -0.405 0.508 0.446) 0.788 14.023 ( 1.093 -0.116 -0.633) 1.269 14.023 ( 1.093 -0.116 0.633) 1.269 14.056 ( -1.868 -0.442 -0.075) 1.921 14.056 ( -1.868 -0.442 0.075) 1.921 14.403 ( 0.404 -0.393 -0.608) 0.829 14.403 ( 0.404 -0.393 0.608) 0.829 14.410 ( -0.232 -0.490 -0.703) 0.887 14.410 ( -0.232 -0.490 0.703) 0.887 14.495 ( 0.745 -0.273 -1.020) 1.292 14.495 ( 0.745 -0.273 1.020) 1.292 14.512 ( -0.978 -0.645 -1.521) 1.920 14.512 ( -0.978 -0.645 1.521) 1.920 17.381 ( 0.136 -0.199 -0.608) 0.654 17.381 ( 0.136 -0.199 0.608) 0.654 17.386 ( -0.433 -0.426 -0.878) 1.067 17.386 ( -0.433 -0.426 0.878) 1.067 17.442 ( 0.328 0.714 -1.489) 1.684 17.442 ( 0.328 0.714 1.489) 1.684 17.452 ( -0.667 0.498 -1.661) 1.858 17.452 ( -0.667 0.498 1.661) 1.858 17.624 ( 1.611 0.537 -0.494) 1.769 17.624 ( 1.611 0.537 0.494) 1.769 17.650 ( -0.382 0.015 -0.628) 0.735 17.650 ( -0.382 0.015 0.628) 0.735 17.674 ( 0.380 0.401 -0.200) 0.587 17.674 ( 0.380 0.401 0.200) 0.587 17.694 ( -1.032 0.026 -0.511) 1.151 17.694 ( -1.032 0.026 0.511) 1.151 17.844 ( 0.642 1.119 -1.349) 1.867 17.844 ( 0.642 1.119 1.349) 1.867 17.856 ( -0.401 1.317 -1.659) 2.155 17.856 ( -0.401 1.317 1.659) 2.155 17.942 ( 1.803 -0.963 -2.278) 3.060 17.942 ( 1.803 -0.963 2.278) 3.060 17.980 ( -1.900 -1.474 -2.075) 3.176 17.980 ( -1.900 -1.474 2.075) 3.176 24.390 ( 0.055 -1.005 -0.318) 1.055 24.390 ( 0.055 -1.005 0.318) 1.055 24.393 ( -0.245 -1.042 -0.107) 1.076 24.393 ( -0.245 -1.042 0.107) 1.076 24.459 ( 0.211 1.302 -0.148) 1.328 24.459 ( 0.211 1.302 0.148) 1.328 24.462 ( -0.152 1.136 -0.313) 1.188 24.462 ( -0.152 1.136 0.313) 1.188 25.251 ( 3.724 0.908 -2.777) 4.733 25.251 ( 3.724 0.908 2.777) 4.733 25.311 ( 0.442 -0.359 -1.240) 1.364 25.311 ( 0.442 -0.359 1.240) 1.364 25.353 ( -2.530 0.291 -2.883) 3.847 25.353 ( -2.530 0.291 2.883) 3.847 25.383 ( -3.206 -0.412 -0.525) 3.275 25.383 ( -3.206 -0.412 0.525) 3.275 25.569 ( -0.300 3.359 -2.329) 4.099 25.569 ( -0.300 3.359 2.329) 4.099 25.588 ( -2.424 2.343 -3.386) 4.778 25.588 ( -2.424 2.343 3.386) 4.778 25.740 ( 3.911 -1.741 -6.179) 7.517 25.740 ( 3.911 -1.741 6.179) 7.517 25.799 ( -2.107 -2.096 -6.289) 6.956 25.799 ( -2.107 -2.096 6.289) 6.956 26.275 ( 8.393 2.564 -6.194) 10.741 26.275 ( 8.393 2.564 6.194) 10.741 26.430 ( -7.279 1.835 -6.207) 9.741 26.430 ( -7.279 1.835 6.207) 9.741 26.502 ( 11.596 -3.018 -0.616) 11.998 26.502 ( 11.596 -3.018 0.616) 11.998 26.704 ( -9.167 -5.085 -1.986) 10.670 26.704 ( -9.167 -5.085 1.986) 10.670 ======================= Grid point 70 (25/27) ======================= q-point: ( 0.00 0.40 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 0.000 5.838 -9.937) 11.526 0.834 ( 0.000 5.838 9.937) 11.526 0.898 ( 0.000 1.930 -4.527) 4.922 0.898 ( 0.000 1.930 4.527) 4.922 1.000 ( 0.000 -2.457 -6.459) 6.910 1.000 ( 0.000 -2.457 6.459) 6.910 1.018 ( 0.000 -1.821 -4.963) 5.287 1.018 ( 0.000 -1.821 4.963) 5.287 1.166 ( 0.000 -0.032 -1.793) 1.793 1.166 ( 0.000 -0.032 1.793) 1.793 1.173 ( 0.000 -0.681 -0.270) 0.732 1.173 ( 0.000 -0.681 0.270) 0.732 1.402 ( 0.000 1.227 -4.208) 4.384 1.402 ( 0.000 1.227 4.208) 4.384 1.406 ( 0.000 0.958 -5.150) 5.238 1.406 ( 0.000 0.958 5.150) 5.238 1.437 ( 0.000 -0.177 -1.117) 1.131 1.437 ( 0.000 -0.177 1.117) 1.131 1.447 ( 0.000 -0.528 -4.420) 4.452 1.447 ( 0.000 -0.528 4.420) 4.452 1.587 ( 0.000 1.956 -5.662) 5.990 1.587 ( 0.000 1.956 5.662) 5.990 1.601 ( 0.000 0.308 -3.234) 3.249 1.601 ( 0.000 0.308 3.234) 3.249 1.678 ( 0.000 3.566 -4.828) 6.003 1.678 ( 0.000 3.566 4.828) 6.003 1.694 ( 0.000 0.115 -1.937) 1.940 1.694 ( 0.000 0.115 1.937) 1.940 1.730 ( 0.000 2.752 -1.806) 3.292 1.730 ( 0.000 2.752 1.806) 3.292 1.768 ( 0.000 0.877 -0.896) 1.254 1.768 ( 0.000 0.877 0.896) 1.254 1.827 ( 0.000 -0.147 -1.090) 1.100 1.827 ( 0.000 -0.147 1.090) 1.100 1.847 ( 0.000 -2.927 -4.375) 5.264 1.847 ( 0.000 -2.927 4.375) 5.264 1.888 ( 0.000 2.120 -1.760) 2.755 1.888 ( 0.000 2.120 1.760) 2.755 1.909 ( 0.000 -0.535 -0.533) 0.756 1.909 ( 0.000 -0.535 0.533) 0.756 1.954 ( 0.000 3.874 -2.401) 4.558 1.954 ( 0.000 3.874 2.401) 4.558 2.062 ( 0.000 -5.399 -1.968) 5.746 2.062 ( 0.000 -5.399 1.968) 5.746 2.114 ( 0.000 2.245 -3.394) 4.069 2.114 ( 0.000 2.245 3.394) 4.069 2.149 ( 0.000 -1.089 -2.219) 2.471 2.149 ( 0.000 -1.089 2.219) 2.471 2.173 ( 0.000 1.910 -2.417) 3.081 2.173 ( 0.000 1.910 2.417) 3.081 2.199 ( 0.000 -0.044 -3.321) 3.322 2.199 ( 0.000 -0.044 3.321) 3.322 2.306 ( 0.000 1.051 -2.970) 3.150 2.306 ( 0.000 1.051 2.970) 3.150 2.359 ( 0.000 -3.658 -2.759) 4.582 2.359 ( 0.000 -3.658 2.759) 4.582 2.402 ( 0.000 -0.110 -2.345) 2.348 2.402 ( 0.000 -0.110 2.345) 2.348 2.432 ( 0.000 -2.649 -2.431) 3.596 2.432 ( 0.000 -2.649 2.431) 3.596 2.455 ( 0.000 -0.432 -2.045) 2.090 2.455 ( 0.000 -0.432 2.045) 2.090 2.468 ( 0.000 -1.905 -2.537) 3.172 2.468 ( 0.000 -1.905 2.537) 3.172 2.689 ( 0.000 1.416 -2.055) 2.496 2.689 ( 0.000 1.416 2.055) 2.496 2.742 ( 0.000 -4.406 -1.672) 4.713 2.742 ( 0.000 -4.406 1.672) 4.713 2.784 ( 0.000 1.190 -3.853) 4.032 2.784 ( 0.000 1.190 3.853) 4.032 2.830 ( 0.000 -3.104 -1.398) 3.404 2.830 ( 0.000 -3.104 1.398) 3.404 3.191 ( 0.000 1.033 -4.895) 5.003 3.191 ( 0.000 1.033 4.895) 5.003 3.222 ( 0.000 -2.111 -2.637) 3.378 3.222 ( 0.000 -2.111 2.637) 3.378 3.355 ( 0.000 0.253 -0.290) 0.385 3.355 ( 0.000 0.253 0.290) 0.385 3.360 ( 0.000 -0.218 -0.238) 0.323 3.360 ( 0.000 -0.218 0.238) 0.323 3.488 ( 0.000 2.429 -2.003) 3.148 3.488 ( 0.000 2.429 2.003) 3.148 3.542 ( 0.000 -3.272 -2.047) 3.860 3.542 ( 0.000 -3.272 2.047) 3.860 3.819 ( 0.000 0.551 -1.149) 1.274 3.819 ( 0.000 0.551 1.149) 1.274 3.822 ( 0.000 0.032 -1.355) 1.356 3.822 ( 0.000 0.032 1.355) 1.356 4.422 ( 0.000 2.463 -1.963) 3.150 4.422 ( 0.000 2.463 1.963) 3.150 4.458 ( 0.000 -0.966 -3.675) 3.800 4.458 ( 0.000 -0.966 3.675) 3.800 4.688 ( 0.000 0.425 -2.041) 2.085 4.688 ( 0.000 0.425 2.041) 2.085 4.691 ( 0.000 0.277 -3.245) 3.256 4.691 ( 0.000 0.277 3.245) 3.256 4.766 ( 0.000 2.193 -1.347) 2.573 4.766 ( 0.000 2.193 1.347) 2.573 4.799 ( 0.000 -1.009 -1.290) 1.638 4.799 ( 0.000 -1.009 1.290) 1.638 4.859 ( 0.000 -0.251 -2.334) 2.347 4.859 ( 0.000 -0.251 2.334) 2.347 4.863 ( 0.000 -0.525 -3.178) 3.221 4.863 ( 0.000 -0.525 3.178) 3.221 5.000 ( 0.000 4.487 -5.459) 7.066 5.000 ( 0.000 4.487 5.459) 7.066 5.069 ( 0.000 -2.317 -3.855) 4.498 5.069 ( 0.000 -2.317 3.855) 4.498 5.167 ( 0.000 0.052 -1.963) 1.963 5.167 ( 0.000 0.052 1.963) 1.963 5.177 ( 0.000 0.060 -7.187) 7.188 5.177 ( 0.000 0.060 7.187) 7.188 5.220 ( 0.000 0.121 -2.297) 2.300 5.220 ( 0.000 0.121 2.297) 2.300 5.237 ( 0.000 -0.974 -4.186) 4.298 5.237 ( 0.000 -0.974 4.186) 4.298 5.633 ( 0.000 10.410 -12.465) 16.240 5.633 ( 0.000 10.410 12.465) 16.240 5.830 ( 0.000 -10.522 -12.430) 16.286 5.830 ( 0.000 -10.522 12.430) 16.286 13.977 ( 0.000 0.031 -1.570) 1.570 13.977 ( 0.000 0.031 1.570) 1.570 13.978 ( 0.000 -0.079 -1.514) 1.516 13.978 ( 0.000 -0.079 1.514) 1.516 14.058 ( 0.000 1.416 -0.301) 1.448 14.058 ( 0.000 1.416 0.301) 1.448 14.082 ( 0.000 -1.030 -0.560) 1.173 14.082 ( 0.000 -1.030 0.560) 1.173 14.397 ( 0.000 0.329 -0.271) 0.427 14.397 ( 0.000 0.329 0.271) 0.427 14.403 ( 0.000 -0.341 -0.890) 0.953 14.403 ( 0.000 -0.341 0.890) 0.953 14.485 ( 0.000 0.620 -0.223) 0.659 14.485 ( 0.000 0.620 0.223) 0.659 14.508 ( 0.000 -1.631 -1.501) 2.216 14.508 ( 0.000 -1.631 1.501) 2.216 17.383 ( 0.000 0.058 -0.977) 0.979 17.383 ( 0.000 0.058 0.977) 0.979 17.387 ( 0.000 -0.366 -1.299) 1.350 17.387 ( 0.000 -0.366 1.299) 1.350 17.462 ( 0.000 0.827 -0.777) 1.135 17.462 ( 0.000 0.827 0.777) 1.135 17.472 ( 0.000 -0.124 -0.425) 0.443 17.472 ( 0.000 -0.124 0.425) 0.443 17.602 ( 0.000 0.908 -0.388) 0.987 17.602 ( 0.000 0.908 0.388) 0.987 17.617 ( 0.000 -0.582 -0.577) 0.819 17.617 ( 0.000 -0.582 0.577) 0.819 17.691 ( 0.000 0.247 -0.352) 0.430 17.691 ( 0.000 0.247 0.352) 0.430 17.698 ( 0.000 -0.412 -0.625) 0.749 17.698 ( 0.000 -0.412 0.625) 0.749 17.859 ( 0.000 0.916 -2.192) 2.376 17.859 ( 0.000 0.916 2.192) 2.376 17.863 ( 0.000 0.319 -2.392) 2.413 17.863 ( 0.000 0.319 2.392) 2.413 17.939 ( 0.000 1.182 -2.762) 3.004 17.939 ( 0.000 1.182 2.762) 3.004 17.971 ( 0.000 -2.126 -2.550) 3.320 17.971 ( 0.000 -2.126 2.550) 3.320 24.382 ( 0.000 -0.149 -1.012) 1.023 24.382 ( 0.000 -0.149 1.012) 1.023 24.386 ( 0.000 -0.560 -0.830) 1.002 24.386 ( 0.000 -0.560 0.830) 1.002 24.474 ( 0.000 0.726 -0.831) 1.104 24.474 ( 0.000 0.726 0.831) 1.104 24.478 ( 0.000 0.324 -0.880) 0.937 24.478 ( 0.000 0.324 0.880) 0.937 25.212 ( 0.000 1.465 -0.340) 1.504 25.212 ( 0.000 1.465 0.340) 1.504 25.240 ( 0.000 -1.375 -0.446) 1.446 25.240 ( 0.000 -1.375 0.446) 1.446 25.450 ( 0.000 0.622 -4.417) 4.460 25.450 ( 0.000 0.622 4.417) 4.460 25.463 ( 0.000 -1.091 -2.406) 2.642 25.463 ( 0.000 -1.091 2.406) 2.642 25.605 ( 0.000 1.862 -3.369) 3.850 25.605 ( 0.000 1.862 3.369) 3.850 25.634 ( 0.000 -0.916 -6.149) 6.217 25.634 ( 0.000 -0.916 6.149) 6.217 25.798 ( 0.000 2.999 -9.898) 10.343 25.798 ( 0.000 2.999 9.898) 10.343 25.848 ( 0.000 -2.221 -8.761) 9.038 25.848 ( 0.000 -2.221 8.761) 9.038 26.089 ( 0.000 0.825 -8.327) 8.367 26.089 ( 0.000 0.825 8.327) 8.367 26.093 ( 0.000 0.356 -6.047) 6.057 26.093 ( 0.000 0.356 6.047) 6.057 26.645 ( 0.000 3.608 -7.625) 8.436 26.645 ( 0.000 3.608 7.625) 8.436 26.745 ( 0.000 -7.178 -6.753) 9.855 26.745 ( 0.000 -7.178 6.753) 9.855 ======================= Grid point 72 (26/27) ======================= q-point: ( 0.20 0.40 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 2.007 6.906 -8.732) 11.312 0.833 ( 2.007 6.906 8.732) 11.312 0.953 ( 4.419 -2.565 -1.194) 5.246 0.953 ( 4.419 -2.565 1.194) 5.246 1.003 ( 1.172 0.793 -4.582) 4.796 1.003 ( 1.172 0.793 4.582) 4.796 1.057 ( 2.737 -1.297 -4.230) 5.203 1.057 ( 2.737 -1.297 4.230) 5.203 1.141 ( -1.895 1.351 -0.577) 2.398 1.141 ( -1.895 1.351 0.577) 2.398 1.183 ( 0.214 -2.206 -0.918) 2.399 1.183 ( 0.214 -2.206 0.918) 2.399 1.351 ( -4.591 1.971 -2.484) 5.580 1.351 ( -4.591 1.971 2.484) 5.580 1.389 ( -3.291 -1.680 -3.721) 5.244 1.389 ( -3.291 -1.680 3.721) 5.244 1.442 ( 1.370 1.529 -1.315) 2.439 1.442 ( 1.370 1.529 1.315) 2.439 1.470 ( 1.797 -0.982 -0.623) 2.140 1.470 ( 1.797 -0.982 0.623) 2.140 1.583 ( 0.127 1.929 -2.641) 3.274 1.583 ( 0.127 1.929 2.641) 3.274 1.606 ( 0.667 -0.285 -1.987) 2.115 1.606 ( 0.667 -0.285 1.987) 2.115 1.682 ( -0.298 1.610 -2.178) 2.725 1.682 ( -0.298 1.610 2.178) 2.725 1.688 ( -2.516 1.888 -2.234) 3.858 1.688 ( -2.516 1.888 2.234) 3.858 1.726 ( -0.195 0.649 -0.891) 1.120 1.726 ( -0.195 0.649 0.891) 1.120 1.745 ( 0.825 0.873 -1.544) 1.956 1.745 ( 0.825 0.873 1.544) 1.956 1.838 ( -0.264 1.641 -2.253) 2.800 1.838 ( -0.264 1.641 2.253) 2.800 1.868 ( 0.126 -0.259 -1.218) 1.251 1.868 ( 0.126 -0.259 1.218) 1.251 1.897 ( 0.268 -0.003 -0.563) 0.623 1.897 ( 0.268 -0.003 0.563) 0.623 1.912 ( 2.177 -1.429 -1.942) 3.248 1.912 ( 2.177 -1.429 1.942) 3.248 1.962 ( 1.605 5.462 -3.822) 6.857 1.962 ( 1.605 5.462 3.822) 6.857 2.063 ( -1.149 -2.274 -1.460) 2.937 2.063 ( -1.149 -2.274 1.460) 2.937 2.077 ( -1.305 0.765 -1.600) 2.202 2.077 ( -1.305 0.765 1.600) 2.202 2.120 ( -2.361 -2.578 -0.840) 3.596 2.120 ( -2.361 -2.578 0.840) 3.596 2.173 ( 0.231 1.843 -1.392) 2.321 2.173 ( 0.231 1.843 1.392) 2.321 2.203 ( 0.368 -0.711 -2.032) 2.184 2.203 ( 0.368 -0.711 2.032) 2.184 2.319 ( 0.882 1.399 -1.602) 2.303 2.319 ( 0.882 1.399 1.602) 2.303 2.362 ( -0.989 -2.043 -1.354) 2.643 2.362 ( -0.989 -2.043 1.354) 2.643 2.408 ( 0.764 0.324 -1.618) 1.818 2.408 ( 0.764 0.324 1.618) 1.818 2.430 ( -0.039 -1.673 -1.423) 2.196 2.430 ( -0.039 -1.673 1.423) 2.196 2.467 ( 1.029 -0.397 -1.196) 1.627 2.467 ( 1.029 -0.397 1.196) 1.627 2.490 ( 2.083 -2.595 -1.516) 3.656 2.490 ( 2.083 -2.595 1.516) 3.656 2.672 ( -3.488 1.820 -1.988) 4.408 2.672 ( -3.488 1.820 1.988) 4.408 2.704 ( -4.398 2.836 -4.600) 6.967 2.704 ( -4.398 2.836 4.600) 6.967 2.745 ( -0.684 -5.091 -0.870) 5.210 2.745 ( -0.684 -5.091 0.870) 5.210 2.804 ( -2.614 -6.173 -2.319) 7.093 2.804 ( -2.614 -6.173 2.319) 7.093 3.182 ( -0.799 1.047 -3.040) 3.313 3.182 ( -0.799 1.047 3.040) 3.313 3.209 ( -1.581 -1.541 -0.403) 2.244 3.209 ( -1.581 -1.541 0.403) 2.244 3.302 ( -3.496 0.345 -1.812) 3.953 3.302 ( -3.496 0.345 1.812) 3.953 3.307 ( -3.202 -0.238 -2.055) 3.812 3.307 ( -3.202 -0.238 2.055) 3.812 3.560 ( 4.870 1.555 -1.216) 5.255 3.560 ( 4.870 1.555 1.216) 5.255 3.601 ( 3.783 -2.783 -1.238) 4.857 3.601 ( 3.783 -2.783 1.238) 4.857 3.812 ( 0.124 1.116 -1.007) 1.508 3.812 ( 0.124 1.116 1.007) 1.508 3.833 ( 0.588 -0.908 -0.986) 1.464 3.833 ( 0.588 -0.908 0.986) 1.464 4.436 ( 1.420 2.534 -1.604) 3.318 4.436 ( 1.420 2.534 1.604) 3.318 4.474 ( 1.669 -1.320 -2.934) 3.624 4.474 ( 1.669 -1.320 2.934) 3.624 4.665 ( -1.822 2.360 -2.451) 3.859 4.665 ( -1.822 2.360 2.451) 3.859 4.694 ( -0.369 -0.717 -1.797) 1.969 4.694 ( -0.369 -0.717 1.797) 1.969 4.764 ( -0.065 1.880 -1.199) 2.231 4.764 ( -0.065 1.880 1.199) 2.231 4.789 ( -0.611 -0.636 -1.166) 1.462 4.789 ( -0.611 -0.636 1.166) 1.462 4.861 ( 0.481 1.352 -2.324) 2.732 4.861 ( 0.481 1.352 2.324) 2.732 4.889 ( 1.205 -1.253 -2.329) 2.907 4.889 ( 1.205 -1.253 2.329) 2.907 5.015 ( 1.444 3.043 -4.135) 5.333 5.015 ( 1.444 3.043 4.135) 5.333 5.067 ( -0.075 -1.765 -3.825) 4.213 5.067 ( -0.075 -1.765 3.825) 4.213 5.124 ( -2.344 0.837 -1.990) 3.187 5.124 ( -2.344 0.837 1.990) 3.187 5.144 ( -2.368 -1.216 -2.134) 3.412 5.144 ( -2.368 -1.216 2.134) 3.412 5.281 ( 5.196 2.235 -1.479) 5.846 5.281 ( 5.196 2.235 1.479) 5.846 5.328 ( 6.729 -2.294 -3.482) 7.916 5.328 ( 6.729 -2.294 3.482) 7.916 5.613 ( -1.634 9.434 -9.150) 13.244 5.613 ( -1.634 9.434 9.150) 13.244 5.801 ( -3.105 -10.292 -10.003) 14.684 5.801 ( -3.105 -10.292 10.003) 14.684 13.980 ( 0.473 0.259 -1.327) 1.432 13.980 ( 0.473 0.259 1.327) 1.432 13.985 ( 0.761 -0.227 -1.270) 1.497 13.985 ( 0.761 -0.227 1.270) 1.497 14.049 ( -0.970 1.314 -0.210) 1.647 14.049 ( -0.970 1.314 0.210) 1.647 14.071 ( -1.099 -1.041 -0.377) 1.560 14.071 ( -1.099 -1.041 0.377) 1.560 14.397 ( 0.048 0.241 -0.213) 0.325 14.397 ( 0.048 0.241 0.213) 0.325 14.403 ( -0.005 -0.387 -0.762) 0.855 14.403 ( -0.005 -0.387 0.762) 0.855 14.487 ( 0.167 0.477 -0.123) 0.520 14.487 ( 0.167 0.477 0.123) 0.520 14.505 ( -0.268 -1.359 -1.263) 1.874 14.505 ( -0.268 -1.359 1.263) 1.875 17.381 ( -0.205 0.057 -0.591) 0.628 17.381 ( -0.205 0.057 0.591) 0.628 17.384 ( -0.234 -0.371 -0.913) 1.013 17.384 ( -0.234 -0.371 0.913) 1.013 17.458 ( -0.316 0.807 -0.485) 0.993 17.458 ( -0.316 0.807 0.485) 0.993 17.468 ( -0.424 -0.131 -0.609) 0.754 17.468 ( -0.424 -0.131 0.609) 0.754 17.613 ( 1.029 0.907 -0.154) 1.381 17.613 ( 1.029 0.907 0.154) 1.381 17.628 ( 1.017 -0.620 -0.505) 1.294 17.628 ( 1.017 -0.620 0.505) 1.294 17.690 ( -0.152 0.487 -0.302) 0.593 17.690 ( -0.152 0.487 0.302) 0.593 17.700 ( -0.005 -0.447 -0.703) 0.834 17.700 ( -0.005 -0.447 0.703) 0.834 17.858 ( 0.135 1.023 -1.046) 1.470 17.858 ( 0.135 1.023 1.046) 1.470 17.868 ( 0.621 0.147 -1.187) 1.348 17.868 ( 0.621 0.147 1.187) 1.348 17.933 ( -0.608 1.196 -2.297) 2.660 17.933 ( -0.608 1.196 2.297) 2.660 17.967 ( -0.562 -2.195 -2.054) 3.059 17.967 ( -0.562 -2.195 2.054) 3.059 24.380 ( -0.208 -0.206 -0.788) 0.841 24.380 ( -0.208 -0.206 0.788) 0.841 24.383 ( -0.285 -0.537 -0.622) 0.870 24.383 ( -0.285 -0.537 0.622) 0.870 24.475 ( 0.094 0.674 -0.635) 0.931 24.475 ( 0.094 0.674 0.635) 0.931 24.478 ( 0.020 0.365 -0.709) 0.797 24.478 ( 0.020 0.365 0.709) 0.797 25.226 ( 1.533 1.587 -1.138) 2.483 25.226 ( 1.533 1.587 1.138) 2.483 25.256 ( 1.605 -1.518 -1.136) 2.484 25.256 ( 1.605 -1.518 1.136) 2.484 25.427 ( -2.422 0.694 -3.416) 4.245 25.427 ( -2.422 0.694 3.416) 4.245 25.439 ( -2.711 -0.655 -1.785) 3.311 25.439 ( -2.711 -0.655 1.785) 3.311 25.622 ( 1.011 1.133 -2.335) 2.785 25.622 ( 1.011 1.133 2.335) 2.785 25.636 ( 0.834 -0.281 -4.478) 4.564 25.636 ( 0.834 -0.281 4.478) 4.564 25.736 ( -4.385 3.201 -3.709) 6.575 25.736 ( -4.385 3.201 3.709) 6.575 25.794 ( -3.210 -2.613 -4.965) 6.464 25.794 ( -3.210 -2.613 4.965) 6.464 26.178 ( 7.915 2.849 -5.559) 10.084 26.178 ( 7.915 2.849 5.559) 10.084 26.226 ( 10.343 -2.240 -3.804) 11.246 26.226 ( 10.343 -2.240 3.804) 11.246 26.602 ( -4.349 3.923 -6.221) 8.544 26.602 ( -4.349 3.923 6.221) 8.544 26.705 ( -4.161 -7.040 -4.889) 9.528 26.705 ( -4.161 -7.040 4.889) 9.528 ======================= Grid point 74 (27/27) ======================= q-point: ( 0.40 0.40 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 6.972 6.098 -5.124) 10.585 0.928 ( 6.972 6.098 5.124) 10.585 1.018 ( -0.280 -0.168 -2.028) 2.054 1.018 ( -0.280 -0.168 2.028) 2.054 1.048 ( 2.724 1.740 -1.755) 3.678 1.048 ( 2.724 1.740 1.755) 3.678 1.095 ( -1.424 -1.501 -0.478) 2.123 1.095 ( -1.424 -1.501 0.478) 2.123 1.119 ( 4.017 2.396 -2.767) 5.435 1.119 ( 4.017 2.396 2.767) 5.435 1.194 ( 1.873 -4.052 -2.986) 5.371 1.194 ( 1.873 -4.052 2.986) 5.371 1.236 ( -6.467 1.081 -2.674) 7.081 1.236 ( -6.467 1.081 2.674) 7.081 1.286 ( -6.862 -4.001 -2.973) 8.481 1.286 ( -6.862 -4.001 2.973) 8.481 1.482 ( 2.517 1.740 -1.076) 3.244 1.482 ( 2.517 1.740 1.076) 3.244 1.505 ( 0.775 -0.525 -0.811) 1.239 1.505 ( 0.775 -0.525 0.811) 1.239 1.598 ( 2.095 3.477 -2.140) 4.589 1.598 ( 2.095 3.477 2.140) 4.589 1.637 ( 0.535 1.422 -2.544) 2.963 1.637 ( 0.535 1.422 2.544) 2.963 1.645 ( -0.698 1.510 -1.279) 2.098 1.645 ( -0.698 1.510 1.279) 2.098 1.665 ( -1.208 1.572 -1.415) 2.436 1.665 ( -1.208 1.572 1.415) 2.436 1.703 ( -1.405 -1.867 -0.955) 2.524 1.703 ( -1.405 -1.867 0.955) 2.524 1.727 ( -2.539 -2.760 -0.399) 3.772 1.727 ( -2.539 -2.760 0.399) 3.772 1.848 ( 1.551 2.668 -1.768) 3.557 1.848 ( 1.551 2.668 1.768) 3.557 1.870 ( 0.324 1.069 -0.087) 1.121 1.870 ( 0.324 1.069 0.087) 1.121 1.902 ( -0.480 0.082 -1.516) 1.592 1.902 ( -0.480 0.082 1.516) 1.592 1.917 ( -1.238 -0.863 -0.925) 1.770 1.917 ( -1.238 -0.863 0.925) 1.770 2.030 ( 3.342 3.392 -3.528) 5.926 2.030 ( 3.342 3.392 3.528) 5.926 2.049 ( 0.922 1.653 -0.698) 2.017 2.049 ( 0.922 1.653 0.698) 2.017 2.082 ( 0.695 -1.430 -0.514) 1.671 2.082 ( 0.695 -1.430 0.514) 1.671 2.086 ( -0.819 -1.529 -0.765) 1.896 2.086 ( -0.819 -1.529 0.765) 1.896 2.189 ( 2.080 2.534 -3.900) 5.095 2.189 ( 2.080 2.534 3.900) 5.095 2.230 ( 2.152 -0.305 -2.359) 3.208 2.230 ( 2.152 -0.305 2.359) 3.208 2.293 ( -4.687 1.516 -3.711) 6.167 2.293 ( -4.687 1.516 3.711) 6.167 2.311 ( -2.502 -0.426 -0.264) 2.551 2.311 ( -2.502 -0.426 0.264) 2.551 2.427 ( 0.861 0.838 -2.098) 2.418 2.427 ( 0.861 0.838 2.098) 2.418 2.440 ( 0.633 0.433 -1.098) 1.339 2.440 ( 0.633 0.433 1.098) 1.339 2.483 ( 1.017 -0.815 -0.558) 1.417 2.483 ( 1.017 -0.815 0.558) 1.417 2.520 ( -1.107 -3.998 -0.206) 4.154 2.520 ( -1.107 -3.998 0.206) 4.154 2.589 ( -0.137 4.006 -1.912) 4.441 2.589 ( -0.137 4.006 1.912) 4.441 2.643 ( -3.608 1.065 -2.633) 4.592 2.643 ( -3.608 1.065 2.633) 4.592 2.737 ( 0.442 -7.358 -0.769) 7.411 2.737 ( 0.442 -7.358 0.769) 7.411 2.761 ( -1.751 -7.529 -1.893) 7.959 2.761 ( -1.751 -7.529 1.893) 7.959 3.167 ( -0.462 0.658 -1.247) 1.484 3.167 ( -0.462 0.658 1.247) 1.484 3.175 ( -1.336 -0.054 -1.006) 1.673 3.175 ( -1.336 -0.054 1.006) 1.673 3.257 ( -0.866 0.362 -0.753) 1.203 3.257 ( -0.866 0.362 0.753) 1.203 3.265 ( -1.416 -0.464 -1.193) 1.909 3.265 ( -1.416 -0.464 1.193) 1.909 3.628 ( 2.075 -0.110 -0.362) 2.109 3.628 ( 2.075 -0.110 0.362) 2.109 3.643 ( 0.560 -1.667 -0.788) 1.927 3.643 ( 0.560 -1.667 0.788) 1.927 3.829 ( 1.223 0.501 -0.374) 1.374 3.829 ( 1.223 0.501 0.374) 1.374 3.841 ( 0.065 -0.725 -0.708) 1.015 3.841 ( 0.065 -0.725 0.708) 1.015 4.474 ( 2.425 2.514 -1.291) 3.724 4.474 ( 2.425 2.514 1.291) 3.724 4.503 ( 0.330 -0.400 -0.813) 0.964 4.503 ( 0.330 -0.400 0.813) 0.964 4.637 ( -0.106 1.982 -1.046) 2.244 4.637 ( -0.106 1.982 1.046) 2.244 4.668 ( -2.236 -1.172 -1.703) 3.045 4.668 ( -2.236 -1.172 1.703) 3.045 4.769 ( 0.601 1.257 -0.472) 1.471 4.769 ( 0.601 1.257 0.472) 1.471 4.780 ( -0.431 0.099 -0.411) 0.604 4.780 ( -0.431 0.099 0.411) 0.604 4.872 ( 0.762 1.568 -0.898) 1.961 4.872 ( 0.762 1.568 0.898) 1.961 4.891 ( -0.906 -0.277 -1.064) 1.425 4.891 ( -0.906 -0.277 1.064) 1.425 5.047 ( 1.706 1.430 -2.242) 3.159 5.047 ( 1.706 1.430 2.242) 3.159 5.069 ( -0.057 -0.422 -1.898) 1.945 5.069 ( -0.057 -0.422 1.898) 1.945 5.090 ( -0.796 0.564 -1.458) 1.755 5.090 ( -0.796 0.564 1.458) 1.755 5.105 ( -1.660 -0.894 -2.055) 2.789 5.105 ( -1.660 -0.894 2.055) 2.789 5.382 ( 4.787 4.175 -1.299) 6.483 5.382 ( 4.787 4.175 1.299) 6.483 5.428 ( 1.514 1.478 -1.116) 2.392 5.428 ( 1.514 1.478 1.116) 2.392 5.612 ( 3.141 0.692 -0.401) 3.241 5.612 ( 3.141 0.692 0.401) 3.241 5.714 ( -5.790 -8.068 -5.701) 11.451 5.714 ( -5.790 -8.068 5.701) 11.451 13.996 ( 1.072 0.624 -0.874) 1.517 13.996 ( 1.072 0.624 0.874) 1.517 14.005 ( 1.012 -0.239 -0.602) 1.201 14.005 ( 1.012 -0.239 0.602) 1.201 14.027 ( -0.893 0.725 -0.238) 1.175 14.027 ( -0.893 0.725 0.238) 1.175 14.044 ( -1.668 -0.871 -0.170) 1.889 14.044 ( -1.668 -0.871 0.170) 1.889 14.399 ( 0.139 -0.031 -0.205) 0.249 14.399 ( 0.139 -0.031 0.205) 0.249 14.402 ( -0.129 -0.318 -0.474) 0.586 14.402 ( -0.129 -0.318 0.474) 0.586 14.492 ( 0.330 0.013 -0.317) 0.458 14.492 ( 0.330 0.013 0.317) 0.458 14.499 ( -0.377 -0.696 -0.772) 1.105 14.499 ( -0.377 -0.696 0.772) 1.105 17.378 ( -0.035 -0.043 -0.205) 0.212 17.378 ( -0.035 -0.043 0.205) 0.212 17.380 ( -0.210 -0.248 -0.409) 0.523 17.380 ( -0.210 -0.248 0.409) 0.523 17.455 ( -0.005 0.524 -0.453) 0.692 17.455 ( -0.005 0.524 0.453) 0.692 17.459 ( -0.412 0.094 -0.707) 0.823 17.459 ( -0.412 0.094 0.707) 0.823 17.636 ( 1.240 0.657 -0.149) 1.411 17.636 ( 1.240 0.657 0.149) 1.411 17.646 ( 0.528 -0.399 -0.433) 0.791 17.646 ( 0.528 -0.399 0.433) 0.791 17.684 ( -0.225 0.582 -0.156) 0.643 17.684 ( -0.225 0.582 0.156) 0.643 17.692 ( -0.732 -0.262 -0.442) 0.894 17.692 ( -0.732 -0.262 0.442) 0.894 17.870 ( 1.038 1.526 -0.508) 1.914 17.870 ( 1.038 1.526 0.508) 1.914 17.883 ( 0.296 0.884 -0.509) 1.062 17.883 ( 0.296 0.884 0.509) 1.062 17.923 ( 0.164 -0.379 -1.466) 1.523 17.923 ( 0.164 -0.379 1.466) 1.523 17.946 ( -1.527 -2.034 -1.410) 2.908 17.946 ( -1.527 -2.034 1.410) 2.908 24.377 ( -0.074 -0.337 -0.328) 0.477 24.377 ( -0.074 -0.337 0.328) 0.477 24.378 ( -0.196 -0.462 -0.182) 0.534 24.378 ( -0.196 -0.462 0.182) 0.534 24.477 ( 0.072 0.564 -0.202) 0.603 24.477 ( 0.072 0.564 0.202) 0.603 24.478 ( -0.027 0.455 -0.303) 0.547 24.478 ( -0.027 0.455 0.303) 0.547 25.273 ( 3.250 1.331 -2.555) 4.343 25.273 ( 3.250 1.331 2.555) 4.343 25.296 ( 2.321 -1.145 -1.965) 3.249 25.296 ( 2.321 -1.145 1.965) 3.249 25.362 ( -3.720 0.639 -2.298) 4.419 25.362 ( -3.720 0.639 2.298) 4.419 25.374 ( -3.533 -0.574 -1.484) 3.875 25.374 ( -3.533 -0.574 1.484) 3.875 25.632 ( 0.814 3.238 -4.157) 5.332 25.632 ( 0.814 3.238 4.157) 5.332 25.655 ( -1.010 3.970 -5.135) 6.569 25.655 ( -1.010 3.970 5.135) 6.569 25.698 ( 1.626 -2.278 -4.903) 5.646 25.698 ( 1.626 -2.278 4.903) 5.646 25.743 ( -2.437 -3.841 -5.836) 7.399 25.743 ( -2.437 -3.841 5.836) 7.399 26.340 ( 8.513 4.295 -4.717) 10.638 26.340 ( 8.513 4.295 4.717) 10.638 26.425 ( 9.769 -4.442 -2.847) 11.103 26.425 ( 9.769 -4.442 2.847) 11.103 26.491 ( -6.905 4.272 -4.511) 9.289 26.491 ( -6.905 4.272 4.511) 9.289 26.593 ( -7.461 -6.281 -2.761) 10.136 26.593 ( -7.461 -6.281 2.761) 10.136 =================== 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 3/19200 10.0 19.625 23.262 14.776 0.000 0.000 0.000 3/19200 20.0 3.392 4.095 2.782 0.000 0.000 0.000 3/19200 30.0 1.629 1.947 1.359 0.000 0.000 0.000 3/19200 40.0 1.060 1.260 0.890 0.000 0.000 0.000 3/19200 50.0 0.790 0.934 0.664 0.000 0.000 0.000 3/19200 60.0 0.633 0.745 0.533 0.000 0.000 0.000 3/19200 70.0 0.531 0.622 0.448 0.000 0.000 0.000 3/19200 80.0 0.459 0.535 0.387 0.000 0.000 0.000 3/19200 90.0 0.405 0.471 0.342 0.000 0.000 0.000 3/19200 100.0 0.363 0.421 0.307 0.000 0.000 0.000 3/19200 110.0 0.330 0.381 0.279 0.000 0.000 0.000 3/19200 120.0 0.302 0.348 0.256 0.000 0.000 0.000 3/19200 130.0 0.279 0.321 0.237 0.000 0.000 0.000 3/19200 140.0 0.260 0.298 0.221 0.000 0.000 0.000 3/19200 150.0 0.243 0.278 0.207 0.000 0.000 0.000 3/19200 160.0 0.229 0.261 0.196 0.000 0.000 0.000 3/19200 170.0 0.217 0.246 0.186 0.000 0.000 0.000 3/19200 180.0 0.206 0.233 0.177 0.000 0.000 0.000 3/19200 190.0 0.197 0.221 0.170 0.000 0.000 0.000 3/19200 200.0 0.189 0.211 0.163 0.000 0.000 0.000 3/19200 210.0 0.181 0.202 0.158 0.000 0.000 0.000 3/19200 220.0 0.175 0.193 0.153 0.000 0.000 0.000 3/19200 230.0 0.169 0.185 0.148 0.000 0.000 0.000 3/19200 240.0 0.164 0.179 0.144 0.000 0.000 0.000 3/19200 250.0 0.159 0.172 0.141 0.000 0.000 0.000 3/19200 260.0 0.154 0.166 0.137 0.000 0.000 0.000 3/19200 270.0 0.150 0.161 0.134 0.000 0.000 0.000 3/19200 280.0 0.147 0.156 0.131 0.000 0.000 0.000 3/19200 290.0 0.143 0.151 0.129 0.000 0.000 0.000 3/19200 300.0 0.140 0.147 0.126 0.000 0.000 0.000 3/19200 310.0 0.137 0.143 0.124 0.000 0.000 0.000 3/19200 320.0 0.134 0.139 0.122 0.000 0.000 0.000 3/19200 330.0 0.132 0.135 0.120 0.000 0.000 0.000 3/19200 340.0 0.129 0.132 0.118 0.000 0.000 0.000 3/19200 350.0 0.127 0.129 0.116 0.000 0.000 0.000 3/19200 360.0 0.124 0.126 0.114 0.000 0.000 0.000 3/19200 370.0 0.122 0.123 0.113 0.000 0.000 0.000 3/19200 380.0 0.120 0.120 0.111 0.000 0.000 0.000 3/19200 390.0 0.118 0.117 0.109 0.000 0.000 0.000 3/19200 400.0 0.116 0.115 0.108 0.000 0.000 0.000 3/19200 410.0 0.114 0.113 0.106 0.000 0.000 0.000 3/19200 420.0 0.112 0.110 0.105 0.000 0.000 0.000 3/19200 430.0 0.111 0.108 0.103 0.000 0.000 0.000 3/19200 440.0 0.109 0.106 0.102 0.000 0.000 0.000 3/19200 450.0 0.107 0.104 0.100 0.000 0.000 0.000 3/19200 460.0 0.106 0.102 0.099 0.000 0.000 0.000 3/19200 470.0 0.104 0.100 0.098 0.000 0.000 0.000 3/19200 480.0 0.103 0.098 0.096 0.000 0.000 0.000 3/19200 490.0 0.101 0.097 0.095 0.000 0.000 0.000 3/19200 500.0 0.100 0.095 0.094 0.000 0.000 0.000 3/19200 510.0 0.098 0.093 0.093 0.000 0.000 0.000 3/19200 520.0 0.097 0.092 0.092 0.000 0.000 0.000 3/19200 530.0 0.096 0.090 0.090 0.000 0.000 0.000 3/19200 540.0 0.094 0.089 0.089 0.000 0.000 0.000 3/19200 550.0 0.093 0.087 0.088 0.000 0.000 0.000 3/19200 560.0 0.092 0.086 0.087 0.000 0.000 0.000 3/19200 570.0 0.091 0.085 0.086 0.000 0.000 0.000 3/19200 580.0 0.089 0.083 0.085 0.000 0.000 0.000 3/19200 590.0 0.088 0.082 0.084 0.000 0.000 0.000 3/19200 600.0 0.087 0.081 0.083 0.000 0.000 0.000 3/19200 610.0 0.086 0.080 0.082 0.000 0.000 0.000 3/19200 620.0 0.085 0.078 0.081 0.000 0.000 0.000 3/19200 630.0 0.084 0.077 0.080 0.000 0.000 0.000 3/19200 640.0 0.083 0.076 0.079 0.000 0.000 0.000 3/19200 650.0 0.082 0.075 0.078 0.000 0.000 0.000 3/19200 660.0 0.081 0.074 0.077 0.000 0.000 0.000 3/19200 670.0 0.080 0.073 0.077 0.000 0.000 0.000 3/19200 680.0 0.079 0.072 0.076 0.000 0.000 0.000 3/19200 690.0 0.078 0.071 0.075 0.000 0.000 0.000 3/19200 700.0 0.077 0.070 0.074 0.000 0.000 0.000 3/19200 710.0 0.076 0.069 0.073 0.000 0.000 0.000 3/19200 720.0 0.075 0.069 0.072 0.000 0.000 0.000 3/19200 730.0 0.075 0.068 0.072 0.000 0.000 0.000 3/19200 740.0 0.074 0.067 0.071 0.000 0.000 0.000 3/19200 750.0 0.073 0.066 0.070 0.000 0.000 0.000 3/19200 760.0 0.072 0.065 0.069 0.000 0.000 0.000 3/19200 770.0 0.071 0.064 0.069 0.000 0.000 0.000 3/19200 780.0 0.071 0.064 0.068 0.000 0.000 0.000 3/19200 790.0 0.070 0.063 0.067 0.000 0.000 0.000 3/19200 800.0 0.069 0.062 0.067 0.000 0.000 0.000 3/19200 810.0 0.068 0.062 0.066 0.000 0.000 0.000 3/19200 820.0 0.068 0.061 0.065 0.000 0.000 0.000 3/19200 830.0 0.067 0.060 0.065 0.000 0.000 0.000 3/19200 840.0 0.066 0.059 0.064 0.000 0.000 0.000 3/19200 850.0 0.066 0.059 0.063 0.000 0.000 0.000 3/19200 860.0 0.065 0.058 0.063 0.000 0.000 0.000 3/19200 870.0 0.064 0.058 0.062 0.000 0.000 0.000 3/19200 880.0 0.064 0.057 0.062 0.000 0.000 0.000 3/19200 890.0 0.063 0.056 0.061 0.000 0.000 0.000 3/19200 900.0 0.063 0.056 0.061 0.000 0.000 0.000 3/19200 910.0 0.062 0.055 0.060 0.000 0.000 0.000 3/19200 920.0 0.061 0.055 0.059 0.000 0.000 0.000 3/19200 930.0 0.061 0.054 0.059 0.000 0.000 0.000 3/19200 940.0 0.060 0.054 0.058 0.000 0.000 0.000 3/19200 950.0 0.060 0.053 0.058 0.000 0.000 0.000 3/19200 960.0 0.059 0.053 0.057 0.000 0.000 0.000 3/19200 970.0 0.059 0.052 0.057 0.000 0.000 0.000 3/19200 980.0 0.058 0.052 0.056 0.000 0.000 0.000 3/19200 990.0 0.058 0.051 0.056 0.000 0.000 0.000 3/19200 1000.0 0.057 0.051 0.055 0.000 0.000 0.000 3/19200 Thermal conductivity related properties were written into "kappa-m554.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 03:47:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|