----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:18:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.206565905000000 5.206565905000000 10.350186069999999 b 5.206565905000000 -5.206565905000000 10.350186069999999 c 5.206565905000000 5.206565905000000 -10.350186069999999 Atomic positions (fractional): *1 Cs 0.87500000000000 0.90258501202310 0.52758501202310 132.905 2 Cs 0.65258501202310 0.12500000000000 0.02758501202310 132.905 3 Cs 0.37500000000000 0.90258501202310 0.02758501202310 132.905 4 Cs 0.87500000000000 0.34741498797690 0.97241498797690 132.905 5 Cs 0.65258501202310 0.62500000000000 0.52758501202310 132.905 6 Cs 0.09741498797690 0.12500000000000 0.47241498797690 132.905 7 Cs 0.37500000000000 0.34741498797690 0.47241498797690 132.905 8 Cs 0.09741498797690 0.62500000000000 0.97241498797690 132.905 *9 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 10 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 *11 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 12 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 *13 Cl 0.00403029285888 0.25406989018128 0.74996040267760 35.453 *14 Cl 0.73117682537575 0.50088251523032 0.23029431014543 35.453 15 Cl 0.01882317462425 0.74911748476968 0.26970568985457 35.453 16 Cl 0.49911748476968 0.72941179491511 0.23029431014543 35.453 17 Cl 0.49911748476968 0.26882317462425 0.76970568985457 35.453 *18 Cl 0.62445517798857 0.12445517798857 0.50000000000000 35.453 19 Cl 0.74596970714112 0.99593010981872 0.75003959732240 35.453 20 Cl 0.74593010981872 0.99596970714112 0.25003959732240 35.453 *21 Cl 0.13435063911515 0.63435063911515 0.50000000000000 35.453 22 Cl 0.87445517798857 0.87445517798857 0.00000000000000 35.453 23 Cl 0.25088251523032 0.98117682537575 0.73029431014543 35.453 24 Cl 0.87554482201143 0.37554482201143 0.50000000000000 35.453 25 Cl 0.50410948750368 0.25406989018128 0.25003959732240 35.453 26 Cl 0.25088251523032 0.52058820508489 0.26970568985457 35.453 27 Cl 0.27058820508489 0.50088251523032 0.76970568985457 35.453 28 Cl 0.00406989018128 0.25403029285888 0.24996040267760 35.453 29 Cl 0.24589051249632 0.99593010981872 0.24996040267760 35.453 30 Cl 0.61564936088485 0.61564936088485 0.00000000000000 35.453 31 Cl 0.12554482201143 0.12554482201143 0.00000000000000 35.453 32 Cl 0.36564936088485 0.86564936088485 0.50000000000000 35.453 33 Cl 0.00406989018128 0.75410948750368 0.75003959732240 35.453 34 Cl 0.47941179491511 0.74911748476968 0.73029431014543 35.453 35 Cl 0.38435063911515 0.38435063911515 0.00000000000000 35.453 36 Cl 0.74593010981872 0.49589051249632 0.74996040267760 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.413131809999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.413131809999999 0.000000000000000 c 0.000000000000000 0.000000000000000 20.700372139999999 Atomic positions (fractional): *1 Cs 0.77758501202310 0.75000000000000 0.12500000000000 132.905 > 1 2 Cs 0.75000000000000 0.27758501202310 0.37500000000000 132.905 > 2 3 Cs 0.77758501202310 0.25000000000000 0.12500000000000 132.905 > 3 4 Cs 0.22241498797690 0.75000000000000 0.12500000000000 132.905 > 4 5 Cs 0.25000000000000 0.27758501202310 0.37500000000000 132.905 > 5 6 Cs 0.75000000000000 0.72241498797690 0.37500000000000 132.905 > 6 7 Cs 0.22241498797690 0.25000000000000 0.12500000000000 132.905 > 7 8 Cs 0.25000000000000 0.72241498797690 0.37500000000000 132.905 > 8 9 Cs 0.27758501202310 0.25000000000000 0.62500000000000 132.905 > 1 10 Cs 0.25000000000000 0.77758501202310 0.87500000000000 132.905 > 2 11 Cs 0.27758501202310 0.75000000000000 0.62500000000000 132.905 > 3 12 Cs 0.72241498797690 0.25000000000000 0.62500000000000 132.905 > 4 13 Cs 0.75000000000000 0.77758501202310 0.87500000000000 132.905 > 5 14 Cs 0.25000000000000 0.22241498797690 0.87500000000000 132.905 > 6 15 Cs 0.72241498797690 0.75000000000000 0.62500000000000 132.905 > 7 16 Cs 0.75000000000000 0.22241498797690 0.87500000000000 132.905 > 8 *17 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 9 18 Tl 0.00000000000000 0.50000000000000 0.25000000000000 204.383 > 10 19 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 9 20 Tl 0.50000000000000 0.00000000000000 0.75000000000000 204.383 > 10 *21 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 11 22 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 12 23 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 11 24 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 12 *25 Cl 0.00000000000000 0.74996040267760 0.25406989018128 35.453 > 13 *26 Cl 0.50000000000000 0.73029431014543 0.00088251523032 35.453 > 14 27 Cl 0.50000000000000 0.76970568985457 0.24911748476968 35.453 > 15 28 Cl 0.23029431014543 0.00000000000000 0.49911748476968 35.453 > 16 29 Cl 0.76970568985457 0.00000000000000 0.49911748476968 35.453 > 17 *30 Cl 0.00000000000000 0.50000000000000 0.12445517798857 35.453 > 18 31 Cl 0.50000000000000 0.25003959732240 0.49593010981872 35.453 > 19 32 Cl 0.75003959732240 0.50000000000000 0.24593010981872 35.453 > 20 *33 Cl 0.50000000000000 0.00000000000000 0.13435063911515 35.453 > 21 34 Cl 0.50000000000000 0.50000000000000 0.37445517798857 35.453 > 22 35 Cl 0.73029431014543 0.00000000000000 0.25088251523032 35.453 > 23 36 Cl 0.00000000000000 0.50000000000000 0.37554482201143 35.453 > 24 37 Cl 0.00000000000000 0.25003959732240 0.25406989018128 35.453 > 25 38 Cl 0.26970568985457 0.00000000000000 0.25088251523032 35.453 > 26 39 Cl 0.50000000000000 0.26970568985457 0.00088251523032 35.453 > 27 40 Cl 0.24996040267760 0.00000000000000 0.00406989018128 35.453 > 28 41 Cl 0.50000000000000 0.74996040267760 0.49593010981872 35.453 > 29 42 Cl 0.50000000000000 0.50000000000000 0.11564936088485 35.453 > 30 43 Cl 0.00000000000000 0.00000000000000 0.12554482201143 35.453 > 31 44 Cl 0.50000000000000 0.00000000000000 0.36564936088485 35.453 > 32 45 Cl 0.75003959732240 0.00000000000000 0.00406989018128 35.453 > 33 46 Cl 0.50000000000000 0.23029431014543 0.24911748476968 35.453 > 34 47 Cl 0.00000000000000 0.00000000000000 0.38435063911515 35.453 > 35 48 Cl 0.24996040267760 0.50000000000000 0.24593010981872 35.453 > 36 49 Cl 0.50000000000000 0.24996040267760 0.75406989018128 35.453 > 13 50 Cl 0.00000000000000 0.23029431014543 0.50088251523032 35.453 > 14 51 Cl 0.00000000000000 0.26970568985457 0.74911748476968 35.453 > 15 52 Cl 0.73029431014543 0.50000000000000 0.99911748476968 35.453 > 16 53 Cl 0.26970568985457 0.50000000000000 0.99911748476968 35.453 > 17 54 Cl 0.50000000000000 0.00000000000000 0.62445517798857 35.453 > 18 55 Cl 0.00000000000000 0.75003959732240 0.99593010981872 35.453 > 19 56 Cl 0.25003959732240 0.00000000000000 0.74593010981872 35.453 > 20 57 Cl 0.00000000000000 0.50000000000000 0.63435063911515 35.453 > 21 58 Cl 0.00000000000000 0.00000000000000 0.87445517798857 35.453 > 22 59 Cl 0.23029431014543 0.50000000000000 0.75088251523032 35.453 > 23 60 Cl 0.50000000000000 0.00000000000000 0.87554482201143 35.453 > 24 61 Cl 0.50000000000000 0.75003959732240 0.75406989018128 35.453 > 25 62 Cl 0.76970568985457 0.50000000000000 0.75088251523032 35.453 > 26 63 Cl 0.00000000000000 0.76970568985457 0.50088251523032 35.453 > 27 64 Cl 0.74996040267760 0.50000000000000 0.50406989018128 35.453 > 28 65 Cl 0.00000000000000 0.24996040267760 0.99593010981872 35.453 > 29 66 Cl 0.00000000000000 0.00000000000000 0.61564936088485 35.453 > 30 67 Cl 0.50000000000000 0.50000000000000 0.62554482201143 35.453 > 31 68 Cl 0.00000000000000 0.50000000000000 0.86564936088485 35.453 > 32 69 Cl 0.25003959732240 0.50000000000000 0.50406989018128 35.453 > 33 70 Cl 0.00000000000000 0.73029431014543 0.74911748476968 35.453 > 34 71 Cl 0.50000000000000 0.50000000000000 0.88435063911515 35.453 > 35 72 Cl 0.74996040267760 0.00000000000000 0.74593010981872 35.453 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.413131809999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.413131809999999 0.000000000000000 c 0.000000000000000 0.000000000000000 20.700372139999999 Atomic positions (fractional): *1 Cs 0.77758501202310 0.75000000000000 0.12500000000000 132.905 > 1 2 Cs 0.75000000000000 0.27758501202310 0.37500000000000 132.905 > 2 3 Cs 0.77758501202310 0.25000000000000 0.12500000000000 132.905 > 3 4 Cs 0.22241498797690 0.75000000000000 0.12500000000000 132.905 > 4 5 Cs 0.25000000000000 0.27758501202310 0.37500000000000 132.905 > 5 6 Cs 0.75000000000000 0.72241498797690 0.37500000000000 132.905 > 6 7 Cs 0.22241498797690 0.25000000000000 0.12500000000000 132.905 > 7 8 Cs 0.25000000000000 0.72241498797690 0.37500000000000 132.905 > 8 9 Cs 0.27758501202310 0.25000000000000 0.62500000000000 132.905 > 1 10 Cs 0.25000000000000 0.77758501202310 0.87500000000000 132.905 > 2 11 Cs 0.27758501202310 0.75000000000000 0.62500000000000 132.905 > 3 12 Cs 0.72241498797690 0.25000000000000 0.62500000000000 132.905 > 4 13 Cs 0.75000000000000 0.77758501202310 0.87500000000000 132.905 > 5 14 Cs 0.25000000000000 0.22241498797690 0.87500000000000 132.905 > 6 15 Cs 0.72241498797690 0.75000000000000 0.62500000000000 132.905 > 7 16 Cs 0.75000000000000 0.22241498797690 0.87500000000000 132.905 > 8 *17 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 9 18 Tl 0.00000000000000 0.50000000000000 0.25000000000000 204.383 > 10 19 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 9 20 Tl 0.50000000000000 0.00000000000000 0.75000000000000 204.383 > 10 *21 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 11 22 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 12 23 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 11 24 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 12 *25 Cl 0.00000000000000 0.74996040267760 0.25406989018128 35.453 > 13 *26 Cl 0.50000000000000 0.73029431014543 0.00088251523032 35.453 > 14 27 Cl 0.50000000000000 0.76970568985457 0.24911748476968 35.453 > 15 28 Cl 0.23029431014543 0.00000000000000 0.49911748476968 35.453 > 16 29 Cl 0.76970568985457 0.00000000000000 0.49911748476968 35.453 > 17 *30 Cl 0.00000000000000 0.50000000000000 0.12445517798857 35.453 > 18 31 Cl 0.50000000000000 0.25003959732240 0.49593010981872 35.453 > 19 32 Cl 0.75003959732240 0.50000000000000 0.24593010981872 35.453 > 20 *33 Cl 0.50000000000000 0.00000000000000 0.13435063911515 35.453 > 21 34 Cl 0.50000000000000 0.50000000000000 0.37445517798857 35.453 > 22 35 Cl 0.73029431014543 0.00000000000000 0.25088251523032 35.453 > 23 36 Cl 0.00000000000000 0.50000000000000 0.37554482201143 35.453 > 24 37 Cl 0.00000000000000 0.25003959732240 0.25406989018128 35.453 > 25 38 Cl 0.26970568985457 0.00000000000000 0.25088251523032 35.453 > 26 39 Cl 0.50000000000000 0.26970568985457 0.00088251523032 35.453 > 27 40 Cl 0.24996040267760 0.00000000000000 0.00406989018128 35.453 > 28 41 Cl 0.50000000000000 0.74996040267760 0.49593010981872 35.453 > 29 42 Cl 0.50000000000000 0.50000000000000 0.11564936088485 35.453 > 30 43 Cl 0.00000000000000 0.00000000000000 0.12554482201143 35.453 > 31 44 Cl 0.50000000000000 0.00000000000000 0.36564936088485 35.453 > 32 45 Cl 0.75003959732240 0.00000000000000 0.00406989018128 35.453 > 33 46 Cl 0.50000000000000 0.23029431014543 0.24911748476968 35.453 > 34 47 Cl 0.00000000000000 0.00000000000000 0.38435063911515 35.453 > 35 48 Cl 0.24996040267760 0.50000000000000 0.24593010981872 35.453 > 36 49 Cl 0.50000000000000 0.24996040267760 0.75406989018128 35.453 > 13 50 Cl 0.00000000000000 0.23029431014543 0.50088251523032 35.453 > 14 51 Cl 0.00000000000000 0.26970568985457 0.74911748476968 35.453 > 15 52 Cl 0.73029431014543 0.50000000000000 0.99911748476968 35.453 > 16 53 Cl 0.26970568985457 0.50000000000000 0.99911748476968 35.453 > 17 54 Cl 0.50000000000000 0.00000000000000 0.62445517798857 35.453 > 18 55 Cl 0.00000000000000 0.75003959732240 0.99593010981872 35.453 > 19 56 Cl 0.25003959732240 0.00000000000000 0.74593010981872 35.453 > 20 57 Cl 0.00000000000000 0.50000000000000 0.63435063911515 35.453 > 21 58 Cl 0.00000000000000 0.00000000000000 0.87445517798857 35.453 > 22 59 Cl 0.23029431014543 0.50000000000000 0.75088251523032 35.453 > 23 60 Cl 0.50000000000000 0.00000000000000 0.87554482201143 35.453 > 24 61 Cl 0.50000000000000 0.75003959732240 0.75406989018128 35.453 > 25 62 Cl 0.76970568985457 0.50000000000000 0.75088251523032 35.453 > 26 63 Cl 0.00000000000000 0.76970568985457 0.50088251523032 35.453 > 27 64 Cl 0.74996040267760 0.50000000000000 0.50406989018128 35.453 > 28 65 Cl 0.00000000000000 0.24996040267760 0.99593010981872 35.453 > 29 66 Cl 0.00000000000000 0.00000000000000 0.61564936088485 35.453 > 30 67 Cl 0.50000000000000 0.50000000000000 0.62554482201143 35.453 > 31 68 Cl 0.00000000000000 0.50000000000000 0.86564936088485 35.453 > 32 69 Cl 0.25003959732240 0.50000000000000 0.50406989018128 35.453 > 33 70 Cl 0.00000000000000 0.73029431014543 0.74911748476968 35.453 > 34 71 Cl 0.50000000000000 0.50000000000000 0.88435063911515 35.453 > 35 72 Cl 0.74996040267760 0.00000000000000 0.74593010981872 35.453 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2878942 0.0000000 0.0000000 0.0000000 3.2878942 0.0000000 0.0000000 0.0000000 3.2392678 -------------------------- Born effective charges -------------------------- 1 Cs 1.2914319 0.0000000 0.0000000 0.0000000 1.3629033 -0.1206636 0.0000000 -0.1295383 1.3399607 2 Cs 1.3629033 0.0000000 -0.1206636 0.0000000 1.2914319 0.0000000 -0.1295383 0.0000000 1.3399607 3 Cs 1.2914319 0.0000000 0.0000000 0.0000000 1.3629033 0.1206636 0.0000000 0.1295383 1.3399607 4 Cs 1.2914319 0.0000000 0.0000000 0.0000000 1.3629033 -0.1206636 0.0000000 -0.1295383 1.3399607 5 Cs 1.3629033 0.0000000 0.1206636 0.0000000 1.2914319 0.0000000 0.1295383 0.0000000 1.3399607 6 Cs 1.3629033 0.0000000 -0.1206636 0.0000000 1.2914319 0.0000000 -0.1295383 0.0000000 1.3399607 7 Cs 1.2914319 0.0000000 0.0000000 0.0000000 1.3629033 0.1206636 0.0000000 0.1295383 1.3399607 8 Cs 1.3629033 0.0000000 0.1206636 0.0000000 1.2914319 0.0000000 0.1295383 0.0000000 1.3399607 9 Tl 2.9782712 0.0000000 0.0000000 0.0000000 2.9782712 0.0000000 0.0000000 0.0000000 2.9607022 10 Tl 2.9782712 0.0000000 0.0000000 0.0000000 2.9782712 0.0000000 0.0000000 0.0000000 2.9607022 11 Sb 3.6917279 0.0000000 0.0000000 0.0000000 3.6917279 0.0000000 0.0000000 0.0000000 3.6446014 12 Sb 3.6917279 0.0000000 0.0000000 0.0000000 3.6917279 0.0000000 0.0000000 0.0000000 3.6446014 13 Cl -0.9913108 0.0000000 0.0000000 0.0000000 -1.6123856 -0.0295590 0.0000000 -0.0262285 -1.0140556 14 Cl -0.5254917 0.0000000 0.0000000 0.0000000 -1.3210375 -0.0434216 0.0000000 0.0210332 -0.5577494 15 Cl -0.5254917 0.0000000 0.0000000 0.0000000 -1.3210375 -0.0434216 0.0000000 0.0210332 -0.5577494 16 Cl -1.3210375 0.0000000 0.0434216 0.0000000 -0.5254917 0.0000000 -0.0210332 0.0000000 -0.5577494 17 Cl -1.3210375 0.0000000 -0.0434216 0.0000000 -0.5254917 0.0000000 0.0210332 0.0000000 -0.5577494 18 Cl -0.9760166 0.0000000 0.0000000 0.0000000 -1.0281852 0.0000000 0.0000000 0.0000000 -1.5322509 19 Cl -0.9913108 0.0000000 0.0000000 0.0000000 -1.6123856 -0.0295590 0.0000000 -0.0262285 -1.0140556 20 Cl -1.6123856 0.0000000 -0.0295590 0.0000000 -0.9913108 0.0000000 -0.0262285 0.0000000 -1.0140556 21 Cl -0.4760695 0.0000000 0.0000000 0.0000000 -0.5979472 0.0000000 0.0000000 0.0000000 -1.3067123 22 Cl -1.0281852 0.0000000 0.0000000 0.0000000 -0.9760166 0.0000000 0.0000000 0.0000000 -1.5322509 23 Cl -1.3210375 0.0000000 -0.0434216 0.0000000 -0.5254917 0.0000000 0.0210332 0.0000000 -0.5577494 24 Cl -1.0281852 0.0000000 0.0000000 0.0000000 -0.9760166 0.0000000 0.0000000 0.0000000 -1.5322509 25 Cl -0.9913108 0.0000000 0.0000000 0.0000000 -1.6123856 0.0295590 0.0000000 0.0262285 -1.0140556 26 Cl -1.3210375 0.0000000 0.0434216 0.0000000 -0.5254917 0.0000000 -0.0210332 0.0000000 -0.5577494 27 Cl -0.5254917 0.0000000 0.0000000 0.0000000 -1.3210375 0.0434216 0.0000000 -0.0210332 -0.5577494 28 Cl -1.6123856 0.0000000 -0.0295590 0.0000000 -0.9913108 0.0000000 -0.0262285 0.0000000 -1.0140556 29 Cl -0.9913108 0.0000000 0.0000000 0.0000000 -1.6123856 0.0295590 0.0000000 0.0262285 -1.0140556 30 Cl -0.4760695 0.0000000 0.0000000 0.0000000 -0.5979472 0.0000000 0.0000000 0.0000000 -1.3067123 31 Cl -0.9760166 0.0000000 0.0000000 0.0000000 -1.0281852 0.0000000 0.0000000 0.0000000 -1.5322509 32 Cl -0.5979472 0.0000000 0.0000000 0.0000000 -0.4760695 0.0000000 0.0000000 0.0000000 -1.3067123 33 Cl -1.6123856 0.0000000 0.0295590 0.0000000 -0.9913108 0.0000000 0.0262285 0.0000000 -1.0140556 34 Cl -0.5254917 0.0000000 0.0000000 0.0000000 -1.3210375 0.0434216 0.0000000 -0.0210332 -0.5577494 35 Cl -0.5979472 0.0000000 0.0000000 0.0000000 -0.4760695 0.0000000 0.0000000 0.0000000 -1.3067123 36 Cl -1.6123856 0.0000000 0.0295590 0.0000000 -0.9913108 0.0000000 0.0262285 0.0000000 -1.0140556 ---------------------------------------------------------------------------- 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: 216/216 Permutation basis: 14526/14526 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 858 Number of blocks in projector: 870 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 320 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 82 Use standard eigh solver. Tree of FC basis block matrices: - (858, 833), data: False |-- (82, 82), data: True |-- (168, 161), data: True |-- (288, 282), data: True |-- (320, 308), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 320 - Time: 0.536 Solver_block: 200 / 320 - Time: 0.536 Solver_block: 300 / 320 - Time: 0.538 Solver_block: 320 / 320 - Time: 0.143 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.767 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 216/216 Permutation basis: 14526/14526 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 858 Number of blocks in projector: 870 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 320 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 82 Use standard eigh solver. Tree of FC basis block matrices: - (858, 833), data: False |-- (82, 82), data: True |-- (168, 161), data: True |-- (288, 282), data: True |-- (320, 308), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:18:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:18:45]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.206565905000000 5.206565905000000 10.350186069999999 b 5.206565905000000 -5.206565905000000 10.350186069999999 c 5.206565905000000 5.206565905000000 -10.350186069999999 Atomic positions (fractional): 1 Cs 0.87500000000000 0.90258501202310 0.52758501202310 132.905 2 Cs 0.65258501202310 0.12500000000000 0.02758501202310 132.905 3 Cs 0.37500000000000 0.90258501202310 0.02758501202310 132.905 4 Cs 0.87500000000000 0.34741498797690 0.97241498797690 132.905 5 Cs 0.65258501202310 0.62500000000000 0.52758501202310 132.905 6 Cs 0.09741498797690 0.12500000000000 0.47241498797690 132.905 7 Cs 0.37500000000000 0.34741498797690 0.47241498797690 132.905 8 Cs 0.09741498797690 0.62500000000000 0.97241498797690 132.905 9 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 10 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 11 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 12 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 13 Cl 0.00403029285888 0.25406989018128 0.74996040267760 35.453 14 Cl 0.73117682537575 0.50088251523032 0.23029431014543 35.453 15 Cl 0.01882317462425 0.74911748476968 0.26970568985457 35.453 16 Cl 0.49911748476968 0.72941179491511 0.23029431014543 35.453 17 Cl 0.49911748476968 0.26882317462425 0.76970568985457 35.453 18 Cl 0.62445517798857 0.12445517798857 0.50000000000000 35.453 19 Cl 0.74596970714112 0.99593010981872 0.75003959732240 35.453 20 Cl 0.74593010981872 0.99596970714112 0.25003959732240 35.453 21 Cl 0.13435063911515 0.63435063911515 0.50000000000000 35.453 22 Cl 0.87445517798857 0.87445517798857 0.00000000000000 35.453 23 Cl 0.25088251523032 0.98117682537575 0.73029431014543 35.453 24 Cl 0.87554482201143 0.37554482201143 0.50000000000000 35.453 25 Cl 0.50410948750368 0.25406989018128 0.25003959732240 35.453 26 Cl 0.25088251523032 0.52058820508489 0.26970568985457 35.453 27 Cl 0.27058820508489 0.50088251523032 0.76970568985457 35.453 28 Cl 0.00406989018128 0.25403029285888 0.24996040267760 35.453 29 Cl 0.24589051249632 0.99593010981872 0.24996040267760 35.453 30 Cl 0.61564936088485 0.61564936088485 0.00000000000000 35.453 31 Cl 0.12554482201143 0.12554482201143 0.00000000000000 35.453 32 Cl 0.36564936088485 0.86564936088485 0.50000000000000 35.453 33 Cl 0.00406989018128 0.75410948750368 0.75003959732240 35.453 34 Cl 0.47941179491511 0.74911748476968 0.73029431014543 35.453 35 Cl 0.38435063911515 0.38435063911515 0.00000000000000 35.453 36 Cl 0.74593010981872 0.49589051249632 0.74996040267760 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.413131809999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.413131809999999 0.000000000000000 c 0.000000000000000 0.000000000000000 20.700372139999999 Atomic positions (fractional): 1 Cs 0.77758501202310 0.75000000000000 0.12500000000000 132.905 > 1 2 Cs 0.75000000000000 0.27758501202310 0.37500000000000 132.905 > 2 3 Cs 0.77758501202310 0.25000000000000 0.12500000000000 132.905 > 3 4 Cs 0.22241498797690 0.75000000000000 0.12500000000000 132.905 > 4 5 Cs 0.25000000000000 0.27758501202310 0.37500000000000 132.905 > 5 6 Cs 0.75000000000000 0.72241498797690 0.37500000000000 132.905 > 6 7 Cs 0.22241498797690 0.25000000000000 0.12500000000000 132.905 > 7 8 Cs 0.25000000000000 0.72241498797690 0.37500000000000 132.905 > 8 9 Cs 0.27758501202310 0.25000000000000 0.62500000000000 132.905 > 1 10 Cs 0.25000000000000 0.77758501202310 0.87500000000000 132.905 > 2 11 Cs 0.27758501202310 0.75000000000000 0.62500000000000 132.905 > 3 12 Cs 0.72241498797690 0.25000000000000 0.62500000000000 132.905 > 4 13 Cs 0.75000000000000 0.77758501202310 0.87500000000000 132.905 > 5 14 Cs 0.25000000000000 0.22241498797690 0.87500000000000 132.905 > 6 15 Cs 0.72241498797690 0.75000000000000 0.62500000000000 132.905 > 7 16 Cs 0.75000000000000 0.22241498797690 0.87500000000000 132.905 > 8 17 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 17 18 Tl 0.00000000000000 0.50000000000000 0.25000000000000 204.383 > 18 19 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 17 20 Tl 0.50000000000000 0.00000000000000 0.75000000000000 204.383 > 18 21 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 21 22 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 22 23 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 21 24 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 22 25 Cl 0.00000000000000 0.74996040267760 0.25406989018128 35.453 > 25 26 Cl 0.50000000000000 0.73029431014543 0.00088251523032 35.453 > 26 27 Cl 0.50000000000000 0.76970568985457 0.24911748476968 35.453 > 27 28 Cl 0.23029431014543 0.00000000000000 0.49911748476968 35.453 > 28 29 Cl 0.76970568985457 0.00000000000000 0.49911748476968 35.453 > 29 30 Cl 0.00000000000000 0.50000000000000 0.12445517798857 35.453 > 30 31 Cl 0.50000000000000 0.25003959732240 0.49593010981872 35.453 > 31 32 Cl 0.75003959732240 0.50000000000000 0.24593010981872 35.453 > 32 33 Cl 0.50000000000000 0.00000000000000 0.13435063911515 35.453 > 33 34 Cl 0.50000000000000 0.50000000000000 0.37445517798857 35.453 > 34 35 Cl 0.73029431014543 0.00000000000000 0.25088251523032 35.453 > 35 36 Cl 0.00000000000000 0.50000000000000 0.37554482201143 35.453 > 36 37 Cl 0.00000000000000 0.25003959732240 0.25406989018128 35.453 > 37 38 Cl 0.26970568985457 0.00000000000000 0.25088251523032 35.453 > 38 39 Cl 0.50000000000000 0.26970568985457 0.00088251523032 35.453 > 39 40 Cl 0.24996040267760 0.00000000000000 0.00406989018128 35.453 > 40 41 Cl 0.50000000000000 0.74996040267760 0.49593010981872 35.453 > 41 42 Cl 0.50000000000000 0.50000000000000 0.11564936088485 35.453 > 42 43 Cl 0.00000000000000 0.00000000000000 0.12554482201143 35.453 > 43 44 Cl 0.50000000000000 0.00000000000000 0.36564936088485 35.453 > 44 45 Cl 0.75003959732240 0.00000000000000 0.00406989018128 35.453 > 45 46 Cl 0.50000000000000 0.23029431014543 0.24911748476968 35.453 > 46 47 Cl 0.00000000000000 0.00000000000000 0.38435063911515 35.453 > 47 48 Cl 0.24996040267760 0.50000000000000 0.24593010981872 35.453 > 48 49 Cl 0.50000000000000 0.24996040267760 0.75406989018128 35.453 > 25 50 Cl 0.00000000000000 0.23029431014543 0.50088251523032 35.453 > 26 51 Cl 0.00000000000000 0.26970568985457 0.74911748476968 35.453 > 27 52 Cl 0.73029431014543 0.50000000000000 0.99911748476968 35.453 > 28 53 Cl 0.26970568985457 0.50000000000000 0.99911748476968 35.453 > 29 54 Cl 0.50000000000000 0.00000000000000 0.62445517798857 35.453 > 30 55 Cl 0.00000000000000 0.75003959732240 0.99593010981872 35.453 > 31 56 Cl 0.25003959732240 0.00000000000000 0.74593010981872 35.453 > 32 57 Cl 0.00000000000000 0.50000000000000 0.63435063911515 35.453 > 33 58 Cl 0.00000000000000 0.00000000000000 0.87445517798857 35.453 > 34 59 Cl 0.23029431014543 0.50000000000000 0.75088251523032 35.453 > 35 60 Cl 0.50000000000000 0.00000000000000 0.87554482201143 35.453 > 36 61 Cl 0.50000000000000 0.75003959732240 0.75406989018128 35.453 > 37 62 Cl 0.76970568985457 0.50000000000000 0.75088251523032 35.453 > 38 63 Cl 0.00000000000000 0.76970568985457 0.50088251523032 35.453 > 39 64 Cl 0.74996040267760 0.50000000000000 0.50406989018128 35.453 > 40 65 Cl 0.00000000000000 0.24996040267760 0.99593010981872 35.453 > 41 66 Cl 0.00000000000000 0.00000000000000 0.61564936088485 35.453 > 42 67 Cl 0.50000000000000 0.50000000000000 0.62554482201143 35.453 > 43 68 Cl 0.00000000000000 0.50000000000000 0.86564936088485 35.453 > 44 69 Cl 0.25003959732240 0.50000000000000 0.50406989018128 35.453 > 45 70 Cl 0.00000000000000 0.73029431014543 0.74911748476968 35.453 > 46 71 Cl 0.50000000000000 0.50000000000000 0.88435063911515 35.453 > 47 72 Cl 0.74996040267760 0.00000000000000 0.74593010981872 35.453 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2878942 0.0000000 0.0000000 0.0000000 3.2878942 0.0000000 0.0000000 0.0000000 3.2392678 -------------------------- Born effective charges -------------------------- 1 Cs 1.2914319 0.0000000 0.0000000 0.0000000 1.3629033 -0.1206636 0.0000000 -0.1295383 1.3399607 2 Cs 1.3629033 0.0000000 -0.1206636 0.0000000 1.2914319 0.0000000 -0.1295383 0.0000000 1.3399607 3 Cs 1.2914319 0.0000000 0.0000000 0.0000000 1.3629033 0.1206636 0.0000000 0.1295383 1.3399607 4 Cs 1.2914319 0.0000000 0.0000000 0.0000000 1.3629033 -0.1206636 0.0000000 -0.1295383 1.3399607 5 Cs 1.3629033 0.0000000 0.1206636 0.0000000 1.2914319 0.0000000 0.1295383 0.0000000 1.3399607 6 Cs 1.3629033 0.0000000 -0.1206636 0.0000000 1.2914319 0.0000000 -0.1295383 0.0000000 1.3399607 7 Cs 1.2914319 0.0000000 0.0000000 0.0000000 1.3629033 0.1206636 0.0000000 0.1295383 1.3399607 8 Cs 1.3629033 0.0000000 0.1206636 0.0000000 1.2914319 0.0000000 0.1295383 0.0000000 1.3399607 9 Tl 2.9782712 0.0000000 0.0000000 0.0000000 2.9782712 0.0000000 0.0000000 0.0000000 2.9607022 10 Tl 2.9782712 0.0000000 0.0000000 0.0000000 2.9782712 0.0000000 0.0000000 0.0000000 2.9607022 11 Sb 3.6917279 0.0000000 0.0000000 0.0000000 3.6917279 0.0000000 0.0000000 0.0000000 3.6446014 12 Sb 3.6917279 0.0000000 0.0000000 0.0000000 3.6917279 0.0000000 0.0000000 0.0000000 3.6446014 13 Cl -0.9913108 0.0000000 0.0000000 0.0000000 -1.6123856 -0.0295590 0.0000000 -0.0262285 -1.0140556 14 Cl -0.5254917 0.0000000 0.0000000 0.0000000 -1.3210375 -0.0434216 0.0000000 0.0210332 -0.5577494 15 Cl -0.5254917 0.0000000 0.0000000 0.0000000 -1.3210375 -0.0434216 0.0000000 0.0210332 -0.5577494 16 Cl -1.3210375 0.0000000 0.0434216 0.0000000 -0.5254917 0.0000000 -0.0210332 0.0000000 -0.5577494 17 Cl -1.3210375 0.0000000 -0.0434216 0.0000000 -0.5254917 0.0000000 0.0210332 0.0000000 -0.5577494 18 Cl -0.9760166 0.0000000 0.0000000 0.0000000 -1.0281852 0.0000000 0.0000000 0.0000000 -1.5322509 19 Cl -0.9913108 0.0000000 0.0000000 0.0000000 -1.6123856 -0.0295590 0.0000000 -0.0262285 -1.0140556 20 Cl -1.6123856 0.0000000 -0.0295590 0.0000000 -0.9913108 0.0000000 -0.0262285 0.0000000 -1.0140556 21 Cl -0.4760695 0.0000000 0.0000000 0.0000000 -0.5979472 0.0000000 0.0000000 0.0000000 -1.3067123 22 Cl -1.0281852 0.0000000 0.0000000 0.0000000 -0.9760166 0.0000000 0.0000000 0.0000000 -1.5322509 23 Cl -1.3210375 0.0000000 -0.0434216 0.0000000 -0.5254917 0.0000000 0.0210332 0.0000000 -0.5577494 24 Cl -1.0281852 0.0000000 0.0000000 0.0000000 -0.9760166 0.0000000 0.0000000 0.0000000 -1.5322509 25 Cl -0.9913108 0.0000000 0.0000000 0.0000000 -1.6123856 0.0295590 0.0000000 0.0262285 -1.0140556 26 Cl -1.3210375 0.0000000 0.0434216 0.0000000 -0.5254917 0.0000000 -0.0210332 0.0000000 -0.5577494 27 Cl -0.5254917 0.0000000 0.0000000 0.0000000 -1.3210375 0.0434216 0.0000000 -0.0210332 -0.5577494 28 Cl -1.6123856 0.0000000 -0.0295590 0.0000000 -0.9913108 0.0000000 -0.0262285 0.0000000 -1.0140556 29 Cl -0.9913108 0.0000000 0.0000000 0.0000000 -1.6123856 0.0295590 0.0000000 0.0262285 -1.0140556 30 Cl -0.4760695 0.0000000 0.0000000 0.0000000 -0.5979472 0.0000000 0.0000000 0.0000000 -1.3067123 31 Cl -0.9760166 0.0000000 0.0000000 0.0000000 -1.0281852 0.0000000 0.0000000 0.0000000 -1.5322509 32 Cl -0.5979472 0.0000000 0.0000000 0.0000000 -0.4760695 0.0000000 0.0000000 0.0000000 -1.3067123 33 Cl -1.6123856 0.0000000 0.0295590 0.0000000 -0.9913108 0.0000000 0.0262285 0.0000000 -1.0140556 34 Cl -0.5254917 0.0000000 0.0000000 0.0000000 -1.3210375 0.0434216 0.0000000 -0.0210332 -0.5577494 35 Cl -0.5979472 0.0000000 0.0000000 0.0000000 -0.4760695 0.0000000 0.0000000 0.0000000 -1.3067123 36 Cl -1.6123856 0.0000000 0.0295590 0.0000000 -0.9913108 0.0000000 0.0262285 0.0000000 -1.0140556 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 26, 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[ 30, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:18:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:18:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -5.206565905000000 5.206565905000000 10.350186069999999 b 5.206565905000000 -5.206565905000000 10.350186069999999 c 5.206565905000000 5.206565905000000 -10.350186069999999 Atomic positions (fractional): 1 Cs 0.87500000000000 0.90258501202310 0.52758501202310 132.905 2 Cs 0.65258501202310 0.12500000000000 0.02758501202310 132.905 3 Cs 0.37500000000000 0.90258501202310 0.02758501202310 132.905 4 Cs 0.87500000000000 0.34741498797690 0.97241498797690 132.905 5 Cs 0.65258501202310 0.62500000000000 0.52758501202310 132.905 6 Cs 0.09741498797690 0.12500000000000 0.47241498797690 132.905 7 Cs 0.37500000000000 0.34741498797690 0.47241498797690 132.905 8 Cs 0.09741498797690 0.62500000000000 0.97241498797690 132.905 9 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 10 Tl 0.75000000000000 0.25000000000000 0.50000000000000 204.383 11 Sb 0.25000000000000 0.75000000000000 0.50000000000000 121.760 12 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 13 Cl 0.00403029285888 0.25406989018128 0.74996040267760 35.453 14 Cl 0.73117682537575 0.50088251523032 0.23029431014543 35.453 15 Cl 0.01882317462425 0.74911748476968 0.26970568985457 35.453 16 Cl 0.49911748476968 0.72941179491511 0.23029431014543 35.453 17 Cl 0.49911748476968 0.26882317462425 0.76970568985457 35.453 18 Cl 0.62445517798857 0.12445517798857 0.50000000000000 35.453 19 Cl 0.74596970714112 0.99593010981872 0.75003959732240 35.453 20 Cl 0.74593010981872 0.99596970714112 0.25003959732240 35.453 21 Cl 0.13435063911515 0.63435063911515 0.50000000000000 35.453 22 Cl 0.87445517798857 0.87445517798857 0.00000000000000 35.453 23 Cl 0.25088251523032 0.98117682537575 0.73029431014543 35.453 24 Cl 0.87554482201143 0.37554482201143 0.50000000000000 35.453 25 Cl 0.50410948750368 0.25406989018128 0.25003959732240 35.453 26 Cl 0.25088251523032 0.52058820508489 0.26970568985457 35.453 27 Cl 0.27058820508489 0.50088251523032 0.76970568985457 35.453 28 Cl 0.00406989018128 0.25403029285888 0.24996040267760 35.453 29 Cl 0.24589051249632 0.99593010981872 0.24996040267760 35.453 30 Cl 0.61564936088485 0.61564936088485 0.00000000000000 35.453 31 Cl 0.12554482201143 0.12554482201143 0.00000000000000 35.453 32 Cl 0.36564936088485 0.86564936088485 0.50000000000000 35.453 33 Cl 0.00406989018128 0.75410948750368 0.75003959732240 35.453 34 Cl 0.47941179491511 0.74911748476968 0.73029431014543 35.453 35 Cl 0.38435063911515 0.38435063911515 0.00000000000000 35.453 36 Cl 0.74593010981872 0.49589051249632 0.74996040267760 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.413131809999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.413131809999999 0.000000000000000 c 0.000000000000000 0.000000000000000 20.700372139999999 Atomic positions (fractional): 1 Cs 0.77758501202310 0.75000000000000 0.12500000000000 132.905 > 1 2 Cs 0.75000000000000 0.27758501202310 0.37500000000000 132.905 > 2 3 Cs 0.77758501202310 0.25000000000000 0.12500000000000 132.905 > 3 4 Cs 0.22241498797690 0.75000000000000 0.12500000000000 132.905 > 4 5 Cs 0.25000000000000 0.27758501202310 0.37500000000000 132.905 > 5 6 Cs 0.75000000000000 0.72241498797690 0.37500000000000 132.905 > 6 7 Cs 0.22241498797690 0.25000000000000 0.12500000000000 132.905 > 7 8 Cs 0.25000000000000 0.72241498797690 0.37500000000000 132.905 > 8 9 Cs 0.27758501202310 0.25000000000000 0.62500000000000 132.905 > 1 10 Cs 0.25000000000000 0.77758501202310 0.87500000000000 132.905 > 2 11 Cs 0.27758501202310 0.75000000000000 0.62500000000000 132.905 > 3 12 Cs 0.72241498797690 0.25000000000000 0.62500000000000 132.905 > 4 13 Cs 0.75000000000000 0.77758501202310 0.87500000000000 132.905 > 5 14 Cs 0.25000000000000 0.22241498797690 0.87500000000000 132.905 > 6 15 Cs 0.72241498797690 0.75000000000000 0.62500000000000 132.905 > 7 16 Cs 0.75000000000000 0.22241498797690 0.87500000000000 132.905 > 8 17 Tl 0.00000000000000 0.00000000000000 0.00000000000000 204.383 > 17 18 Tl 0.00000000000000 0.50000000000000 0.25000000000000 204.383 > 18 19 Tl 0.50000000000000 0.50000000000000 0.50000000000000 204.383 > 17 20 Tl 0.50000000000000 0.00000000000000 0.75000000000000 204.383 > 18 21 Sb 0.50000000000000 0.00000000000000 0.25000000000000 121.760 > 21 22 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 22 23 Sb 0.00000000000000 0.50000000000000 0.75000000000000 121.760 > 21 24 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 22 25 Cl 0.00000000000000 0.74996040267760 0.25406989018128 35.453 > 25 26 Cl 0.50000000000000 0.73029431014543 0.00088251523032 35.453 > 26 27 Cl 0.50000000000000 0.76970568985457 0.24911748476968 35.453 > 27 28 Cl 0.23029431014543 0.00000000000000 0.49911748476968 35.453 > 28 29 Cl 0.76970568985457 0.00000000000000 0.49911748476968 35.453 > 29 30 Cl 0.00000000000000 0.50000000000000 0.12445517798857 35.453 > 30 31 Cl 0.50000000000000 0.25003959732240 0.49593010981872 35.453 > 31 32 Cl 0.75003959732240 0.50000000000000 0.24593010981872 35.453 > 32 33 Cl 0.50000000000000 0.00000000000000 0.13435063911515 35.453 > 33 34 Cl 0.50000000000000 0.50000000000000 0.37445517798857 35.453 > 34 35 Cl 0.73029431014543 0.00000000000000 0.25088251523032 35.453 > 35 36 Cl 0.00000000000000 0.50000000000000 0.37554482201143 35.453 > 36 37 Cl 0.00000000000000 0.25003959732240 0.25406989018128 35.453 > 37 38 Cl 0.26970568985457 0.00000000000000 0.25088251523032 35.453 > 38 39 Cl 0.50000000000000 0.26970568985457 0.00088251523032 35.453 > 39 40 Cl 0.24996040267760 0.00000000000000 0.00406989018128 35.453 > 40 41 Cl 0.50000000000000 0.74996040267760 0.49593010981872 35.453 > 41 42 Cl 0.50000000000000 0.50000000000000 0.11564936088485 35.453 > 42 43 Cl 0.00000000000000 0.00000000000000 0.12554482201143 35.453 > 43 44 Cl 0.50000000000000 0.00000000000000 0.36564936088485 35.453 > 44 45 Cl 0.75003959732240 0.00000000000000 0.00406989018128 35.453 > 45 46 Cl 0.50000000000000 0.23029431014543 0.24911748476968 35.453 > 46 47 Cl 0.00000000000000 0.00000000000000 0.38435063911515 35.453 > 47 48 Cl 0.24996040267760 0.50000000000000 0.24593010981872 35.453 > 48 49 Cl 0.50000000000000 0.24996040267760 0.75406989018128 35.453 > 25 50 Cl 0.00000000000000 0.23029431014543 0.50088251523032 35.453 > 26 51 Cl 0.00000000000000 0.26970568985457 0.74911748476968 35.453 > 27 52 Cl 0.73029431014543 0.50000000000000 0.99911748476968 35.453 > 28 53 Cl 0.26970568985457 0.50000000000000 0.99911748476968 35.453 > 29 54 Cl 0.50000000000000 0.00000000000000 0.62445517798857 35.453 > 30 55 Cl 0.00000000000000 0.75003959732240 0.99593010981872 35.453 > 31 56 Cl 0.25003959732240 0.00000000000000 0.74593010981872 35.453 > 32 57 Cl 0.00000000000000 0.50000000000000 0.63435063911515 35.453 > 33 58 Cl 0.00000000000000 0.00000000000000 0.87445517798857 35.453 > 34 59 Cl 0.23029431014543 0.50000000000000 0.75088251523032 35.453 > 35 60 Cl 0.50000000000000 0.00000000000000 0.87554482201143 35.453 > 36 61 Cl 0.50000000000000 0.75003959732240 0.75406989018128 35.453 > 37 62 Cl 0.76970568985457 0.50000000000000 0.75088251523032 35.453 > 38 63 Cl 0.00000000000000 0.76970568985457 0.50088251523032 35.453 > 39 64 Cl 0.74996040267760 0.50000000000000 0.50406989018128 35.453 > 40 65 Cl 0.00000000000000 0.24996040267760 0.99593010981872 35.453 > 41 66 Cl 0.00000000000000 0.00000000000000 0.61564936088485 35.453 > 42 67 Cl 0.50000000000000 0.50000000000000 0.62554482201143 35.453 > 43 68 Cl 0.00000000000000 0.50000000000000 0.86564936088485 35.453 > 44 69 Cl 0.25003959732240 0.50000000000000 0.50406989018128 35.453 > 45 70 Cl 0.00000000000000 0.73029431014543 0.74911748476968 35.453 > 46 71 Cl 0.50000000000000 0.50000000000000 0.88435063911515 35.453 > 47 72 Cl 0.74996040267760 0.00000000000000 0.74593010981872 35.453 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2878942 0.0000000 0.0000000 0.0000000 3.2878942 0.0000000 0.0000000 0.0000000 3.2392678 -------------------------- Born effective charges -------------------------- 1 Cs 1.2914319 0.0000000 0.0000000 0.0000000 1.3629033 -0.1206636 0.0000000 -0.1295383 1.3399607 2 Cs 1.3629033 0.0000000 -0.1206636 0.0000000 1.2914319 0.0000000 -0.1295383 0.0000000 1.3399607 3 Cs 1.2914319 0.0000000 0.0000000 0.0000000 1.3629033 0.1206636 0.0000000 0.1295383 1.3399607 4 Cs 1.2914319 0.0000000 0.0000000 0.0000000 1.3629033 -0.1206636 0.0000000 -0.1295383 1.3399607 5 Cs 1.3629033 0.0000000 0.1206636 0.0000000 1.2914319 0.0000000 0.1295383 0.0000000 1.3399607 6 Cs 1.3629033 0.0000000 -0.1206636 0.0000000 1.2914319 0.0000000 -0.1295383 0.0000000 1.3399607 7 Cs 1.2914319 0.0000000 0.0000000 0.0000000 1.3629033 0.1206636 0.0000000 0.1295383 1.3399607 8 Cs 1.3629033 0.0000000 0.1206636 0.0000000 1.2914319 0.0000000 0.1295383 0.0000000 1.3399607 9 Tl 2.9782712 0.0000000 0.0000000 0.0000000 2.9782712 0.0000000 0.0000000 0.0000000 2.9607022 10 Tl 2.9782712 0.0000000 0.0000000 0.0000000 2.9782712 0.0000000 0.0000000 0.0000000 2.9607022 11 Sb 3.6917279 0.0000000 0.0000000 0.0000000 3.6917279 0.0000000 0.0000000 0.0000000 3.6446014 12 Sb 3.6917279 0.0000000 0.0000000 0.0000000 3.6917279 0.0000000 0.0000000 0.0000000 3.6446014 13 Cl -0.9913108 0.0000000 0.0000000 0.0000000 -1.6123856 -0.0295590 0.0000000 -0.0262285 -1.0140556 14 Cl -0.5254917 0.0000000 0.0000000 0.0000000 -1.3210375 -0.0434216 0.0000000 0.0210332 -0.5577494 15 Cl -0.5254917 0.0000000 0.0000000 0.0000000 -1.3210375 -0.0434216 0.0000000 0.0210332 -0.5577494 16 Cl -1.3210375 0.0000000 0.0434216 0.0000000 -0.5254917 0.0000000 -0.0210332 0.0000000 -0.5577494 17 Cl -1.3210375 0.0000000 -0.0434216 0.0000000 -0.5254917 0.0000000 0.0210332 0.0000000 -0.5577494 18 Cl -0.9760166 0.0000000 0.0000000 0.0000000 -1.0281852 0.0000000 0.0000000 0.0000000 -1.5322509 19 Cl -0.9913108 0.0000000 0.0000000 0.0000000 -1.6123856 -0.0295590 0.0000000 -0.0262285 -1.0140556 20 Cl -1.6123856 0.0000000 -0.0295590 0.0000000 -0.9913108 0.0000000 -0.0262285 0.0000000 -1.0140556 21 Cl -0.4760695 0.0000000 0.0000000 0.0000000 -0.5979472 0.0000000 0.0000000 0.0000000 -1.3067123 22 Cl -1.0281852 0.0000000 0.0000000 0.0000000 -0.9760166 0.0000000 0.0000000 0.0000000 -1.5322509 23 Cl -1.3210375 0.0000000 -0.0434216 0.0000000 -0.5254917 0.0000000 0.0210332 0.0000000 -0.5577494 24 Cl -1.0281852 0.0000000 0.0000000 0.0000000 -0.9760166 0.0000000 0.0000000 0.0000000 -1.5322509 25 Cl -0.9913108 0.0000000 0.0000000 0.0000000 -1.6123856 0.0295590 0.0000000 0.0262285 -1.0140556 26 Cl -1.3210375 0.0000000 0.0434216 0.0000000 -0.5254917 0.0000000 -0.0210332 0.0000000 -0.5577494 27 Cl -0.5254917 0.0000000 0.0000000 0.0000000 -1.3210375 0.0434216 0.0000000 -0.0210332 -0.5577494 28 Cl -1.6123856 0.0000000 -0.0295590 0.0000000 -0.9913108 0.0000000 -0.0262285 0.0000000 -1.0140556 29 Cl -0.9913108 0.0000000 0.0000000 0.0000000 -1.6123856 0.0295590 0.0000000 0.0262285 -1.0140556 30 Cl -0.4760695 0.0000000 0.0000000 0.0000000 -0.5979472 0.0000000 0.0000000 0.0000000 -1.3067123 31 Cl -0.9760166 0.0000000 0.0000000 0.0000000 -1.0281852 0.0000000 0.0000000 0.0000000 -1.5322509 32 Cl -0.5979472 0.0000000 0.0000000 0.0000000 -0.4760695 0.0000000 0.0000000 0.0000000 -1.3067123 33 Cl -1.6123856 0.0000000 0.0295590 0.0000000 -0.9913108 0.0000000 0.0262285 0.0000000 -1.0140556 34 Cl -0.5254917 0.0000000 0.0000000 0.0000000 -1.3210375 0.0434216 0.0000000 -0.0210332 -0.5577494 35 Cl -0.5979472 0.0000000 0.0000000 0.0000000 -0.4760695 0.0000000 0.0000000 0.0000000 -1.3067123 36 Cl -1.6123856 0.0000000 0.0295590 0.0000000 -0.9913108 0.0000000 0.0262285 0.0000000 -1.0140556 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 5 20 ] Grid generation matrix: [ 0 5 5 ] [ 5 0 5 ] [ 2 2 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.40, Number of G-points: 297, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/18) ======================= 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 2.00e-05 2.00e-05 6.61e-05 6.61e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.913 ( -0.000 0.000 -0.000) 0.000 0.913 ( -0.000 0.000 -0.000) 0.000 0.943 ( 0.000 -0.000 0.000) 0.000 0.981 ( 0.000 -0.000 -0.000) 0.000 0.981 ( 0.000 -0.000 0.000) 0.000 1.008 ( 0.000 -0.000 -0.000) 0.000 1.008 ( 0.000 0.000 -0.000) 0.000 1.016 ( 0.000 0.000 -0.000) 0.000 1.048 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 -0.000) 0.000 1.122 ( 0.000 0.000 -0.000) 0.000 1.136 ( -0.000 0.000 0.000) 0.000 1.136 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 -0.000) 0.000 1.281 ( 0.000 0.000 -0.000) 0.000 1.323 ( -0.000 0.000 -0.000) 0.000 1.357 ( 0.000 -0.000 0.000) 0.000 1.363 ( 0.000 0.000 0.000) 0.000 1.372 ( -0.000 0.000 -0.000) 0.000 1.408 ( 0.000 -0.000 0.000) 0.000 1.409 ( 0.000 0.000 0.000) 0.000 1.444 ( -0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 -0.000 0.000) 0.000 1.446 ( -0.000 0.000 -0.000) 0.000 1.453 ( -0.000 -0.000 0.000) 0.000 1.453 ( 0.000 0.000 0.000) 0.000 1.503 ( 0.000 0.000 -0.000) 0.000 1.596 ( -0.000 0.000 0.000) 0.000 1.679 ( 0.000 -0.000 0.000) 0.000 1.732 ( -0.000 0.000 0.000) 0.000 1.732 ( -0.000 0.000 0.000) 0.000 1.782 ( 0.000 0.000 0.000) 0.000 1.782 ( 0.000 -0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.810 ( 0.000 -0.000 0.000) 0.000 1.830 ( 0.000 0.000 0.000) 0.000 1.917 ( 0.000 0.000 -0.000) 0.000 2.098 ( 0.000 0.000 0.000) 0.000 2.140 ( 0.000 -0.000 -0.000) 0.000 2.314 ( -0.000 0.000 0.000) 0.000 2.314 ( 0.000 0.000 -0.000) 0.000 2.588 ( 0.000 0.000 0.000) 0.000 2.588 ( 0.000 -0.000 0.000) 0.000 2.973 ( 0.000 0.000 -0.000) 0.000 3.041 ( 0.000 -0.000 -0.000) 0.000 3.041 ( 0.000 0.000 0.000) 0.000 3.045 ( -0.000 -0.000 0.000) 0.000 3.099 ( -0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.233 ( -0.000 -0.000 0.000) 0.000 3.239 ( 0.000 0.000 0.000) 0.000 3.239 ( 0.000 0.000 -0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 -0.000 0.000) 0.000 3.503 ( -0.000 -0.000 0.000) 0.000 3.685 ( 0.000 0.000 0.000) 0.000 3.685 ( -0.000 0.000 0.000) 0.000 3.689 ( -0.000 0.000 -0.000) 0.000 3.775 ( 0.000 0.000 0.000) 0.000 3.775 ( -0.000 0.000 0.000) 0.000 3.820 ( 0.000 0.000 0.000) 0.000 3.867 ( 0.000 -0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 4.122 ( 0.000 0.000 0.000) 0.000 4.166 ( -0.000 0.000 0.000) 0.000 4.166 ( 0.000 0.000 0.000) 0.000 4.722 ( 0.000 0.000 -0.000) 0.000 4.762 ( -0.000 0.000 0.000) 0.000 4.765 ( 0.000 0.000 0.000) 0.000 4.765 ( -0.000 0.000 -0.000) 0.000 4.770 ( -0.000 0.000 0.000) 0.000 4.770 ( -0.000 0.000 0.000) 0.000 4.786 ( 0.000 0.000 -0.000) 0.000 4.838 ( 0.000 0.000 -0.000) 0.000 4.966 ( -0.000 0.000 0.000) 0.000 5.010 ( 0.000 0.000 -0.000) 0.000 5.010 ( -0.000 0.000 0.000) 0.000 5.020 ( 0.000 -0.000 0.000) 0.000 5.020 ( -0.000 0.000 -0.000) 0.000 5.149 ( -0.000 0.000 0.000) 0.000 5.169 ( 0.000 0.000 0.000) 0.000 5.500 ( 0.000 0.000 0.000) 0.000 6.447 ( 0.000 -0.000 0.000) 0.000 6.447 ( 0.000 0.000 0.000) 0.000 6.460 ( -0.000 -0.000 0.000) 0.000 6.460 ( 0.000 -0.000 0.000) 0.000 6.635 ( 0.000 -0.000 -0.000) 0.000 6.652 ( 0.000 -0.000 0.000) 0.000 7.060 ( -0.000 0.000 0.000) 0.000 7.147 ( -0.000 0.000 0.000) 0.000 8.305 ( 0.000 0.000 -0.000) 0.000 8.388 ( 0.000 0.000 -0.000) 0.000 8.391 ( 0.000 -0.000 0.000) 0.000 8.520 ( 0.000 0.000 -0.000) 0.000 9.250 ( 0.000 0.000 -0.000) 0.000 9.272 ( 0.000 -0.000 0.000) 0.000 9.942 ( 0.000 0.000 0.000) 0.000 9.942 ( 0.000 0.000 -0.000) 0.000 9.950 ( 0.000 0.000 -0.000) 0.000 9.950 ( 0.000 0.000 0.000) 0.000 10.010 ( -0.000 0.000 -0.000) 0.000 10.096 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/18) ======================= q-point: ( 0.00 0.00 0.20) 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 2.00e-05 2.00e-05 6.61e-05 6.61e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.194 ( 5.488 5.488 0.000) 7.762 0.333 ( 8.647 8.647 0.000) 12.229 0.553 ( 12.354 12.354 0.000) 17.471 0.830 ( -3.856 -3.856 0.000) 5.454 0.843 ( -2.592 -2.592 0.000) 3.666 0.899 ( -4.133 -4.133 0.000) 5.846 0.908 ( -0.362 -0.362 0.000) 0.511 0.911 ( -4.563 -4.563 0.000) 6.453 0.928 ( -2.094 -2.094 0.000) 2.961 0.980 ( -2.786 -2.786 0.000) 3.940 1.029 ( 0.321 0.321 0.000) 0.454 1.081 ( 2.146 2.146 0.000) 3.035 1.143 ( -0.182 -0.182 0.000) 0.257 1.147 ( 0.881 0.881 0.000) 1.246 1.153 ( -0.544 -0.544 0.000) 0.770 1.190 ( -1.955 -1.955 0.000) 2.765 1.191 ( 2.000 2.000 0.000) 2.829 1.212 ( 0.144 0.144 0.000) 0.204 1.240 ( -1.647 -1.647 0.000) 2.329 1.290 ( 0.229 0.229 0.000) 0.324 1.353 ( -0.689 -0.689 0.000) 0.974 1.377 ( 1.208 1.208 0.000) 1.709 1.408 ( 1.756 1.756 0.000) 2.483 1.409 ( 0.137 0.137 0.000) 0.193 1.427 ( -0.357 -0.357 0.000) 0.506 1.448 ( 0.378 0.378 0.000) 0.535 1.449 ( 1.226 1.226 0.000) 1.734 1.469 ( 0.499 0.499 0.000) 0.705 1.476 ( 0.975 0.975 0.000) 1.379 1.499 ( 1.454 1.454 0.000) 2.057 1.509 ( 0.378 0.378 0.000) 0.534 1.527 ( 2.474 2.474 0.000) 3.498 1.569 ( -0.935 -0.935 0.000) 1.322 1.651 ( -1.375 -1.375 0.000) 1.945 1.739 ( 0.269 0.269 0.000) 0.381 1.774 ( -0.422 -0.422 0.000) 0.597 1.775 ( -0.383 -0.383 0.000) 0.541 1.789 ( -0.095 -0.095 0.000) 0.134 1.800 ( -0.259 -0.259 0.000) 0.367 1.827 ( -0.251 -0.251 0.000) 0.355 1.882 ( -0.753 -0.753 0.000) 1.064 1.894 ( -1.111 -1.111 0.000) 1.571 2.078 ( -0.693 -0.693 0.000) 0.980 2.124 ( -0.760 -0.760 0.000) 1.075 2.345 ( 1.568 1.568 0.000) 2.217 2.350 ( 1.700 1.700 0.000) 2.404 2.571 ( -0.991 -0.991 0.000) 1.401 2.578 ( -0.671 -0.671 0.000) 0.949 2.965 ( -0.390 -0.390 0.000) 0.552 2.986 ( -1.574 -1.574 0.000) 2.226 3.039 ( -0.050 -0.050 0.000) 0.070 3.088 ( -0.529 -0.529 0.000) 0.749 3.097 ( -0.111 -0.111 0.000) 0.157 3.100 ( 0.743 0.743 0.000) 1.051 3.235 ( 0.083 0.083 0.000) 0.117 3.236 ( 0.166 0.166 0.000) 0.235 3.238 ( -0.083 -0.083 0.000) 0.117 3.241 ( 0.056 0.056 0.000) 0.079 3.375 ( 0.021 0.021 0.000) 0.030 3.377 ( 0.059 0.059 0.000) 0.084 3.498 ( -0.096 -0.096 0.000) 0.136 3.622 ( -2.346 -2.346 0.000) 3.317 3.699 ( 0.619 0.619 0.000) 0.876 3.779 ( 0.110 0.110 0.000) 0.155 3.814 ( 1.859 1.859 0.000) 2.629 3.867 ( 1.780 1.780 0.000) 2.518 3.885 ( 1.029 1.029 0.000) 1.456 3.925 ( 1.265 1.265 0.000) 1.789 4.114 ( -0.470 -0.470 0.000) 0.665 4.154 ( -0.654 -0.654 0.000) 0.925 4.165 ( -0.126 -0.126 0.000) 0.178 4.306 ( -2.242 -2.242 0.000) 3.171 4.757 ( 0.084 0.084 0.000) 0.119 4.761 ( -0.100 -0.100 0.000) 0.141 4.768 ( -0.119 -0.119 0.000) 0.169 4.768 ( -0.074 -0.074 0.000) 0.104 4.773 ( 0.682 0.682 0.000) 0.964 4.784 ( 2.516 2.516 0.000) 3.558 4.789 ( 0.188 0.188 0.000) 0.265 4.872 ( 1.601 1.601 0.000) 2.264 4.974 ( 0.280 0.280 0.000) 0.397 5.005 ( -0.202 -0.202 0.000) 0.285 5.015 ( -0.242 -0.242 0.000) 0.342 5.019 ( -0.026 -0.026 0.000) 0.037 5.082 ( -0.263 -0.263 0.000) 0.372 5.134 ( -0.886 -0.886 0.000) 1.254 5.163 ( -0.669 -0.669 0.000) 0.947 5.401 ( -4.691 -4.691 0.000) 6.635 6.403 ( -1.540 -1.540 0.000) 2.178 6.419 ( -1.553 -1.553 0.000) 2.196 6.483 ( 1.018 1.018 0.000) 1.439 6.693 ( 2.416 2.416 0.000) 3.416 6.705 ( 2.275 2.275 0.000) 3.217 6.710 ( -2.349 -2.349 0.000) 3.322 7.084 ( 1.139 1.139 0.000) 1.611 7.160 ( 0.423 0.423 0.000) 0.598 8.320 ( 0.771 0.771 0.000) 1.091 8.374 ( -0.741 -0.741 0.000) 1.049 8.375 ( -0.791 -0.791 0.000) 1.119 8.490 ( -1.396 -1.396 0.000) 1.974 9.256 ( 0.317 0.317 0.000) 0.448 9.276 ( 0.128 0.128 0.000) 0.180 9.926 ( -0.599 -0.599 0.000) 0.848 9.937 ( -0.248 -0.248 0.000) 0.351 9.967 ( 0.842 0.842 0.000) 1.191 10.068 ( 2.243 2.243 0.000) 3.172 10.120 ( 1.146 1.146 0.000) 1.620 10.160 ( -1.672 -1.672 0.000) 2.365 ======================= Grid point 2 (3/18) ======================= q-point: ( 0.00 0.00 0.40) 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 2.00e-05 2.00e-05 6.61e-05 6.61e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 6.569 6.569 0.000) 9.291 0.642 ( -3.451 -3.451 0.000) 4.880 0.655 ( 6.390 6.390 0.000) 9.037 0.685 ( -5.668 -5.668 0.000) 8.016 0.690 ( -5.072 -5.072 0.000) 7.172 0.737 ( -0.843 -0.843 0.000) 1.193 0.760 ( -1.373 -1.373 0.000) 1.942 0.915 ( -2.478 -2.478 0.000) 3.505 0.999 ( 6.509 6.509 0.000) 9.205 1.015 ( 1.472 1.472 0.000) 2.082 1.044 ( -1.298 -1.298 0.000) 1.836 1.056 ( 1.175 1.175 0.000) 1.662 1.076 ( -1.695 -1.695 0.000) 2.397 1.127 ( -1.835 -1.835 0.000) 2.595 1.128 ( -2.168 -2.168 0.000) 3.066 1.134 ( -0.505 -0.505 0.000) 0.714 1.218 ( 0.992 0.992 0.000) 1.403 1.230 ( 2.124 2.124 0.000) 3.004 1.266 ( -0.759 -0.759 0.000) 1.073 1.303 ( -1.639 -1.639 0.000) 2.318 1.339 ( 1.225 1.225 0.000) 1.733 1.364 ( -0.451 -0.451 0.000) 0.637 1.432 ( 1.184 1.184 0.000) 1.675 1.456 ( 1.271 1.271 0.000) 1.797 1.465 ( 0.056 0.056 0.000) 0.079 1.466 ( 0.008 0.008 0.000) 0.011 1.499 ( 1.222 1.222 0.000) 1.728 1.515 ( 0.724 0.724 0.000) 1.024 1.517 ( 0.737 0.737 0.000) 1.042 1.532 ( 2.314 2.314 0.000) 3.272 1.541 ( 0.744 0.744 0.000) 1.053 1.544 ( -0.637 -0.637 0.000) 0.900 1.585 ( -1.848 -1.848 0.000) 2.613 1.586 ( 0.103 0.103 0.000) 0.145 1.750 ( 0.380 0.380 0.000) 0.537 1.755 ( -0.317 -0.317 0.000) 0.449 1.763 ( -0.155 -0.155 0.000) 0.219 1.769 ( -0.778 -0.778 0.000) 1.101 1.792 ( -0.062 -0.062 0.000) 0.088 1.808 ( -0.689 -0.689 0.000) 0.975 1.850 ( -0.725 -0.725 0.000) 1.025 1.850 ( -0.823 -0.823 0.000) 1.164 2.069 ( 0.330 0.330 0.000) 0.467 2.093 ( -0.754 -0.754 0.000) 1.066 2.424 ( 2.351 2.351 0.000) 3.324 2.432 ( 2.478 2.478 0.000) 3.505 2.512 ( -2.039 -2.039 0.000) 2.883 2.525 ( -2.086 -2.086 0.000) 2.950 2.944 ( -0.499 -0.499 0.000) 0.705 2.946 ( -0.478 -0.478 0.000) 0.676 3.042 ( 0.292 0.292 0.000) 0.413 3.063 ( -0.703 -0.703 0.000) 0.994 3.094 ( 0.037 0.037 0.000) 0.052 3.103 ( -0.355 -0.355 0.000) 0.502 3.238 ( 0.066 0.066 0.000) 0.094 3.240 ( -0.058 -0.058 0.000) 0.082 3.241 ( 0.188 0.188 0.000) 0.266 3.243 ( 0.126 0.126 0.000) 0.179 3.377 ( 0.050 0.050 0.000) 0.071 3.378 ( 0.007 0.007 0.000) 0.010 3.505 ( 0.550 0.550 0.000) 0.778 3.544 ( -1.522 -1.522 0.000) 2.152 3.735 ( 1.123 1.123 0.000) 1.588 3.772 ( -0.612 -0.612 0.000) 0.865 3.897 ( 2.030 2.030 0.000) 2.870 3.926 ( 0.804 0.804 0.000) 1.136 3.947 ( 1.888 1.888 0.000) 2.670 3.974 ( 0.798 0.798 0.000) 1.129 4.092 ( -0.295 -0.295 0.000) 0.417 4.116 ( -1.194 -1.194 0.000) 1.689 4.155 ( -0.112 -0.112 0.000) 0.158 4.202 ( -2.624 -2.624 0.000) 3.711 4.757 ( 0.055 0.055 0.000) 0.077 4.761 ( 0.093 0.093 0.000) 0.132 4.762 ( -0.173 -0.173 0.000) 0.245 4.765 ( -0.084 -0.084 0.000) 0.119 4.791 ( 0.389 0.389 0.000) 0.549 4.797 ( 0.101 0.101 0.000) 0.143 4.938 ( 4.789 4.789 0.000) 6.772 4.948 ( 2.038 2.038 0.000) 2.882 4.983 ( 0.065 0.065 0.000) 0.092 5.003 ( 0.240 0.240 0.000) 0.340 5.007 ( -0.068 -0.068 0.000) 0.095 5.022 ( 0.142 0.142 0.000) 0.201 5.069 ( -0.191 -0.191 0.000) 0.270 5.084 ( -1.309 -1.309 0.000) 1.851 5.102 ( -2.114 -2.114 0.000) 2.989 5.186 ( -5.870 -5.870 0.000) 8.302 6.364 ( -0.359 -0.359 0.000) 0.508 6.373 ( -0.743 -0.743 0.000) 1.051 6.532 ( 1.576 1.576 0.000) 2.228 6.610 ( -2.496 -2.496 0.000) 3.529 6.780 ( 1.608 1.608 0.000) 2.274 6.785 ( 1.363 1.363 0.000) 1.928 7.132 ( 1.168 1.168 0.000) 1.652 7.163 ( -0.357 -0.357 0.000) 0.505 8.342 ( -0.663 -0.663 0.000) 0.938 8.342 ( -0.656 -0.656 0.000) 0.928 8.363 ( 1.426 1.426 0.000) 2.017 8.426 ( -1.783 -1.783 0.000) 2.522 9.270 ( 0.335 0.335 0.000) 0.473 9.278 ( -0.052 -0.052 0.000) 0.074 9.916 ( 0.033 0.033 0.000) 0.046 9.924 ( -0.345 -0.345 0.000) 0.487 10.012 ( 1.483 1.483 0.000) 2.097 10.082 ( -2.108 -2.108 0.000) 2.981 10.147 ( 1.470 1.470 0.000) 2.078 10.162 ( 0.652 0.652 0.000) 0.923 ======================= Grid point 5 (4/18) ======================= q-point: (-0.45 -0.05 0.05) 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 2.00e-05 2.00e-05 6.61e-05 6.61e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( -0.000 -6.844 -3.394) 7.639 0.538 ( -0.000 -6.771 -6.652) 9.492 0.698 ( 0.000 7.154 -0.209) 7.157 0.748 ( 0.000 6.379 4.129) 7.599 0.790 ( -0.000 -0.077 -1.186) 1.188 0.868 ( -0.000 -5.004 -0.429) 5.022 0.885 ( -0.000 -1.999 -4.316) 4.756 0.900 ( 0.000 -0.101 1.377) 1.380 0.974 ( 0.000 -2.795 1.722) 3.283 1.035 ( -0.000 0.125 -0.434) 0.452 1.041 ( 0.000 4.684 2.244) 5.194 1.055 ( -0.000 2.913 -3.967) 4.921 1.080 ( 0.000 1.731 2.427) 2.981 1.106 ( 0.000 1.590 1.049) 1.905 1.113 ( -0.000 -1.614 -0.770) 1.789 1.152 ( 0.000 0.690 1.140) 1.333 1.200 ( 0.000 -0.103 0.563) 0.572 1.248 ( 0.000 0.244 1.494) 1.514 1.257 ( -0.000 -1.559 -1.098) 1.907 1.313 ( 0.000 0.386 1.235) 1.294 1.338 ( -0.000 1.132 -0.479) 1.229 1.359 ( -0.000 -2.911 -0.162) 2.916 1.368 ( -0.000 -0.806 -1.249) 1.486 1.411 ( 0.000 0.273 0.809) 0.854 1.421 ( -0.000 -0.205 -0.089) 0.223 1.427 ( 0.000 -1.247 1.504) 1.954 1.436 ( 0.000 0.022 0.572) 0.573 1.459 ( 0.000 -0.979 0.781) 1.253 1.462 ( 0.000 -0.747 0.296) 0.804 1.503 ( 0.000 3.752 0.016) 3.752 1.535 ( -0.000 -0.029 -0.792) 0.792 1.541 ( -0.000 -0.809 -0.845) 1.170 1.575 ( -0.000 -0.933 -0.336) 0.992 1.646 ( 0.000 -0.688 1.011) 1.223 1.748 ( 0.000 -0.915 0.562) 1.074 1.761 ( 0.000 -0.714 1.012) 1.238 1.776 ( -0.000 0.511 -0.446) 0.678 1.784 ( -0.000 0.687 -0.488) 0.843 1.796 ( -0.000 0.833 -0.879) 1.211 1.834 ( -0.000 -0.402 0.019) 0.403 1.880 ( 0.000 1.518 -0.505) 1.600 1.910 ( -0.000 1.041 -0.549) 1.177 2.069 ( 0.000 0.808 -0.248) 0.845 2.118 ( 0.000 0.309 0.153) 0.345 2.329 ( -0.000 -0.098 -0.209) 0.231 2.431 ( -0.000 -4.303 -0.801) 4.377 2.518 ( 0.000 3.677 0.540) 3.716 2.590 ( -0.000 -0.046 0.011) 0.047 2.956 ( 0.000 0.583 -0.040) 0.584 2.989 ( 0.000 0.606 -0.097) 0.614 3.036 ( 0.000 0.074 0.008) 0.075 3.078 ( 0.000 0.169 0.280) 0.327 3.099 ( 0.000 -0.765 0.584) 0.963 3.103 ( -0.000 -0.262 -0.245) 0.359 3.233 ( -0.000 0.024 -0.016) 0.029 3.235 ( 0.000 0.098 0.106) 0.144 3.236 ( -0.000 -0.075 0.011) 0.076 3.240 ( -0.000 -0.094 0.021) 0.097 3.376 ( -0.000 -0.035 -0.000) 0.035 3.377 ( -0.000 -0.049 -0.007) 0.049 3.530 ( -0.000 1.278 -1.043) 1.649 3.658 ( 0.000 -0.059 0.447) 0.451 3.677 ( 0.000 1.693 -0.193) 1.703 3.722 ( -0.000 -0.145 -0.716) 0.730 3.838 ( -0.000 -0.104 -0.675) 0.683 3.840 ( 0.000 -0.114 0.053) 0.126 3.891 ( -0.000 -1.017 -1.204) 1.576 4.037 ( 0.000 0.817 1.609) 1.804 4.074 ( -0.000 -3.073 -1.246) 3.316 4.124 ( 0.000 1.339 0.986) 1.663 4.180 ( -0.000 0.258 -0.403) 0.479 4.285 ( 0.000 -0.787 1.616) 1.798 4.731 ( -0.000 -2.844 0.596) 2.906 4.750 ( 0.000 -0.043 0.221) 0.225 4.758 ( 0.000 -0.045 0.290) 0.294 4.765 ( -0.000 0.022 -0.127) 0.129 4.784 ( 0.000 -0.061 0.057) 0.084 4.786 ( -0.000 0.063 -0.178) 0.189 4.793 ( -0.000 -1.588 -0.354) 1.627 4.905 ( 0.000 2.911 1.635) 3.339 5.001 ( 0.000 -0.028 0.140) 0.143 5.002 ( -0.000 0.440 -0.219) 0.491 5.013 ( 0.000 0.315 -0.097) 0.330 5.023 ( 0.000 -0.235 1.129) 1.153 5.061 ( 0.000 -0.347 1.130) 1.182 5.086 ( -0.000 1.149 -3.667) 3.843 5.234 ( -0.000 -4.101 -0.698) 4.160 5.401 ( 0.000 5.275 -0.500) 5.298 6.431 ( 0.000 0.234 0.516) 0.567 6.442 ( 0.000 0.022 0.055) 0.059 6.462 ( -0.000 0.017 -0.046) 0.049 6.474 ( 0.000 0.155 1.264) 1.273 6.720 ( -0.000 -1.054 -0.760) 1.300 6.840 ( -0.000 0.744 -0.442) 0.865 7.101 ( -0.000 -0.563 -0.405) 0.694 7.157 ( 0.000 -0.436 0.366) 0.570 8.312 ( -0.000 -1.331 0.289) 1.362 8.342 ( 0.000 1.204 0.831) 1.463 8.417 ( -0.000 0.264 -1.001) 1.035 8.496 ( 0.000 0.627 -0.093) 0.634 9.261 ( -0.000 -0.189 -0.095) 0.212 9.274 ( 0.000 -0.111 0.132) 0.172 9.923 ( 0.000 -0.118 0.330) 0.351 9.962 ( 0.000 -0.317 2.307) 2.329 9.966 ( -0.000 -0.118 -1.709) 1.713 9.967 ( -0.000 0.201 -0.375) 0.426 10.128 ( -0.000 -0.419 -0.687) 0.805 10.225 ( 0.000 0.187 0.126) 0.225 ======================= Grid point 6 (5/18) ======================= q-point: (-0.45 -0.05 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 2.00e-05 2.00e-05 6.61e-05 6.61e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 2.037 -2.037 -10.828) 11.204 0.423 ( 4.700 -4.700 -8.237) 10.585 0.737 ( 6.294 -6.294 -10.468) 13.741 0.825 ( -2.331 2.331 5.988) 6.835 0.831 ( -4.072 4.072 0.192) 5.763 0.849 ( -1.279 1.279 3.890) 4.290 0.868 ( -2.226 2.226 -1.731) 3.592 0.883 ( -2.573 2.573 0.420) 3.663 0.934 ( -0.718 0.718 3.670) 3.808 1.009 ( -1.847 1.847 -2.266) 3.458 1.030 ( -0.463 0.463 -1.955) 2.062 1.055 ( 0.109 -0.109 -1.673) 1.680 1.116 ( -1.056 1.056 2.374) 2.805 1.149 ( -0.050 0.050 -0.530) 0.535 1.163 ( 0.011 -0.011 1.763) 1.763 1.170 ( 0.898 -0.898 1.402) 1.892 1.177 ( -1.068 1.068 0.389) 1.559 1.227 ( 0.704 -0.704 -1.127) 1.504 1.249 ( 0.013 -0.013 1.366) 1.367 1.304 ( 0.400 -0.400 2.014) 2.092 1.331 ( -0.094 0.094 -1.373) 1.379 1.358 ( -0.177 0.177 0.952) 0.985 1.392 ( 1.884 -1.884 0.789) 2.779 1.406 ( 0.624 -0.624 2.136) 2.311 1.407 ( 1.339 -1.339 1.676) 2.529 1.418 ( 0.653 -0.653 -0.034) 0.925 1.439 ( 1.220 -1.220 1.174) 2.086 1.440 ( 0.995 -0.995 0.317) 1.442 1.482 ( 1.423 -1.423 0.050) 2.013 1.512 ( -0.141 0.141 -2.273) 2.282 1.525 ( 0.742 -0.742 -0.266) 1.083 1.561 ( -0.222 0.222 -0.305) 0.437 1.584 ( 0.355 -0.355 -0.915) 1.044 1.621 ( -0.652 0.652 1.810) 2.031 1.720 ( 0.277 -0.277 0.596) 0.713 1.758 ( 1.161 -1.161 1.745) 2.396 1.788 ( -0.274 0.274 -0.952) 1.028 1.800 ( -0.278 0.278 -1.107) 1.175 1.801 ( -0.678 0.678 -0.714) 1.195 1.821 ( -0.735 0.735 0.298) 1.081 1.909 ( -1.536 1.536 -0.808) 2.317 1.919 ( -2.057 2.057 -1.037) 3.088 2.084 ( -0.698 0.698 -0.558) 1.134 2.120 ( -0.679 0.679 0.395) 1.038 2.356 ( 1.525 -1.525 -0.474) 2.208 2.358 ( 1.600 -1.600 -0.742) 2.382 2.570 ( -0.970 0.970 0.025) 1.372 2.574 ( -0.834 0.834 0.267) 1.210 2.967 ( -0.750 0.750 -0.235) 1.086 2.988 ( -1.448 1.448 -0.015) 2.048 3.045 ( 0.060 -0.060 -0.440) 0.449 3.073 ( 0.082 -0.082 0.976) 0.983 3.092 ( 0.456 -0.456 0.461) 0.793 3.092 ( 0.225 -0.225 0.370) 0.488 3.233 ( 0.067 -0.067 0.094) 0.133 3.234 ( 0.031 -0.031 0.080) 0.092 3.237 ( 0.061 -0.061 -0.029) 0.091 3.241 ( 0.148 -0.148 0.046) 0.214 3.376 ( 0.018 -0.018 -0.031) 0.040 3.376 ( 0.055 -0.055 0.021) 0.080 3.560 ( -2.606 2.606 -2.889) 4.683 3.603 ( -2.125 2.125 0.889) 3.134 3.724 ( 0.501 -0.501 -1.360) 1.534 3.778 ( 0.994 -0.994 -0.453) 1.477 3.820 ( -0.606 0.606 -0.699) 1.106 3.866 ( 1.202 -1.202 0.836) 1.894 3.877 ( 1.013 -1.013 -1.786) 2.289 3.985 ( 1.275 -1.275 -2.020) 2.707 4.095 ( 1.063 -1.063 1.164) 1.901 4.125 ( -0.458 0.458 2.482) 2.565 4.179 ( -0.771 0.771 -0.908) 1.419 4.247 ( 0.284 -0.284 2.829) 2.857 4.693 ( 3.509 -3.509 1.223) 5.111 4.751 ( 0.117 -0.117 0.396) 0.430 4.754 ( 0.301 -0.301 0.560) 0.704 4.766 ( 0.123 -0.123 -0.283) 0.332 4.780 ( -0.296 0.296 -0.522) 0.669 4.784 ( 0.131 -0.131 0.370) 0.413 4.791 ( 0.101 -0.101 -0.634) 0.650 4.945 ( 0.603 -0.603 5.388) 5.455 4.997 ( -0.161 0.161 0.307) 0.382 5.011 ( -0.494 0.494 -0.640) 0.948 5.024 ( 0.654 -0.654 1.872) 2.088 5.030 ( 0.256 -0.256 1.138) 1.194 5.056 ( 0.093 -0.093 0.422) 0.442 5.098 ( -1.170 1.170 -11.052) 11.175 5.159 ( -1.519 1.519 0.044) 2.148 5.450 ( -5.346 5.346 -0.585) 7.583 6.402 ( -1.590 1.590 -0.134) 2.252 6.421 ( -1.537 1.537 -0.097) 2.176 6.497 ( 1.642 -1.642 -0.176) 2.329 6.509 ( 1.982 -1.982 4.404) 5.220 6.705 ( 1.753 -1.753 -1.786) 3.055 6.852 ( -0.849 0.849 -0.541) 1.317 7.095 ( 1.034 -1.034 -0.874) 1.703 7.150 ( 0.509 -0.509 0.795) 1.072 8.299 ( 0.470 -0.470 0.365) 0.759 8.349 ( -0.384 0.384 1.714) 1.798 8.420 ( -0.910 0.910 -2.529) 2.837 8.496 ( -1.594 1.594 -0.012) 2.255 9.259 ( 0.301 -0.301 -0.182) 0.463 9.272 ( 0.166 -0.166 0.258) 0.349 9.917 ( -0.053 0.053 0.687) 0.691 9.945 ( -0.705 0.705 -0.441) 1.091 9.971 ( 1.796 -1.796 2.162) 3.336 9.999 ( 0.996 -0.996 -1.172) 1.832 10.124 ( 0.636 -0.636 -0.769) 1.183 10.218 ( -0.774 0.774 -0.043) 1.095 ======================= Grid point 8 (6/18) ======================= q-point: ( 0.55 -0.05 -0.35) 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 2.00e-05 2.00e-05 6.61e-05 6.61e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( -7.803 -0.612 5.825) 9.757 0.540 ( -5.640 2.980 3.726) 7.388 0.683 ( 7.824 -3.677 -2.470) 8.991 0.720 ( 6.289 1.495 -0.211) 6.468 0.770 ( 2.665 -3.177 -0.847) 4.233 0.807 ( 0.652 -6.776 -1.411) 6.952 0.887 ( -2.658 -2.748 -1.740) 4.201 0.940 ( -1.057 -2.294 -1.698) 3.044 0.951 ( 2.977 -1.468 1.995) 3.873 0.966 ( -6.063 4.868 5.142) 9.323 1.032 ( -0.446 0.010 2.473) 2.513 1.067 ( 0.052 -0.755 -0.859) 1.145 1.079 ( 2.031 0.421 0.017) 2.075 1.132 ( 1.585 1.694 -1.956) 3.034 1.141 ( 1.771 -0.022 -1.259) 2.173 1.162 ( -0.131 -0.494 -0.907) 1.041 1.188 ( -0.425 0.491 -0.615) 0.895 1.245 ( -0.812 0.746 0.502) 1.212 1.256 ( -0.632 -0.387 0.895) 1.162 1.299 ( 0.968 -1.390 -1.428) 2.215 1.337 ( -0.632 -0.702 1.321) 1.624 1.358 ( 0.104 0.712 -0.995) 1.228 1.407 ( -0.163 3.415 -0.520) 3.458 1.414 ( -0.346 0.600 -0.448) 0.825 1.428 ( -1.141 1.580 -1.009) 2.195 1.443 ( -0.670 0.956 -0.689) 1.356 1.462 ( -0.764 1.398 -0.457) 1.657 1.475 ( -1.910 2.225 -0.412) 2.961 1.485 ( 0.708 1.003 0.643) 1.386 1.516 ( -0.077 -0.022 0.846) 0.849 1.528 ( 1.181 1.181 0.121) 1.674 1.555 ( -1.155 0.570 0.100) 1.292 1.580 ( 0.819 0.483 0.087) 0.955 1.630 ( -0.878 -1.469 -0.352) 1.747 1.734 ( -0.827 -0.624 -0.272) 1.071 1.773 ( -0.218 0.518 -0.758) 0.944 1.776 ( 0.722 -0.534 0.737) 1.162 1.782 ( 0.574 0.363 -0.137) 0.693 1.794 ( 0.373 -0.178 0.687) 0.802 1.820 ( -0.423 -1.344 -0.110) 1.413 1.870 ( 1.518 -1.037 0.266) 1.858 1.887 ( 1.101 -2.124 0.467) 2.437 2.070 ( 0.554 0.078 0.301) 0.635 2.108 ( 0.349 -0.902 -0.171) 0.982 2.359 ( -0.046 2.922 0.226) 2.931 2.432 ( -4.343 0.025 0.652) 4.391 2.517 ( 3.749 -0.068 -0.433) 3.775 2.572 ( -0.011 -1.884 -0.071) 1.885 2.952 ( 0.534 -0.365 -0.017) 0.647 2.969 ( 0.493 -1.516 0.061) 1.595 3.041 ( 0.220 0.266 0.186) 0.392 3.071 ( 0.170 -0.791 -0.267) 0.852 3.098 ( -0.294 -0.065 -0.172) 0.347 3.102 ( -0.302 -0.011 -0.216) 0.372 3.235 ( -0.050 0.169 -0.074) 0.191 3.236 ( -0.088 0.136 -0.105) 0.193 3.238 ( -0.009 0.153 0.087) 0.176 3.243 ( -0.053 0.178 0.008) 0.186 3.376 ( -0.030 0.028 0.013) 0.043 3.377 ( -0.040 0.010 -0.008) 0.042 3.523 ( 0.951 -0.588 1.015) 1.511 3.578 ( 0.693 -3.428 -0.324) 3.513 3.733 ( -0.317 0.980 0.613) 1.198 3.776 ( 0.432 4.839 -0.315) 4.868 3.815 ( 0.003 -0.909 0.257) 0.945 3.883 ( -0.417 3.115 -0.512) 3.184 3.895 ( -0.827 0.376 1.256) 1.550 4.033 ( -2.269 -0.039 0.795) 2.405 4.085 ( 0.922 0.581 -0.558) 1.225 4.121 ( 0.379 -0.126 -0.742) 0.843 4.167 ( 0.370 -1.434 0.396) 1.533 4.251 ( -0.074 -2.975 -1.202) 3.209 4.749 ( -0.963 0.683 -0.267) 1.210 4.753 ( -0.226 0.300 -0.180) 0.417 4.760 ( 0.067 0.157 -0.202) 0.264 4.771 ( 0.137 0.420 0.216) 0.492 4.787 ( -0.131 0.273 -0.267) 0.404 4.791 ( -0.071 0.522 0.200) 0.563 4.804 ( -3.810 2.384 -0.078) 4.495 4.926 ( 2.849 2.154 -1.573) 3.903 4.997 ( -0.061 -0.156 -0.135) 0.215 5.001 ( 0.304 -0.126 0.143) 0.359 5.019 ( 0.626 0.649 0.172) 0.918 5.032 ( -0.191 0.458 -1.145) 1.248 5.059 ( -0.224 -0.076 -1.079) 1.105 5.080 ( 0.767 -0.672 3.560) 3.703 5.179 ( -3.183 -4.983 0.897) 5.981 5.336 ( 5.394 -6.151 0.338) 8.188 6.379 ( 0.630 -1.805 0.028) 1.912 6.406 ( 0.266 -2.585 0.082) 2.600 6.518 ( -0.679 3.320 0.292) 3.401 6.528 ( -0.158 2.629 -2.429) 3.582 6.736 ( -1.059 1.658 0.608) 2.059 6.834 ( 0.702 -0.636 0.881) 1.294 7.113 ( -0.616 1.157 0.427) 1.379 7.159 ( -0.306 0.148 -0.396) 0.522 8.316 ( -1.218 0.440 -0.416) 1.360 8.339 ( 0.771 -0.223 -0.821) 1.148 8.401 ( 0.719 -1.266 1.312) 1.960 8.470 ( 0.790 -2.341 -0.013) 2.470 9.264 ( -0.206 0.342 0.098) 0.411 9.275 ( -0.095 0.128 -0.130) 0.206 9.917 ( -0.046 -0.173 -0.352) 0.395 9.937 ( 0.161 -0.947 0.426) 1.051 9.997 ( -0.798 2.269 -2.206) 3.264 10.006 ( 0.042 2.018 1.399) 2.456 10.136 ( -0.414 0.868 0.302) 1.008 10.208 ( 0.260 -1.416 0.346) 1.481 ======================= Grid point 10 (7/18) ======================= q-point: ( 0.10 -0.10 0.10) 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 2.00e-05 2.00e-05 6.61e-05 6.61e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.221 ( 0.000 11.418 -0.000) 11.418 0.235 ( 0.000 12.119 -0.000) 12.119 0.365 ( 0.000 18.043 -0.000) 18.043 0.860 ( -0.000 -7.657 0.000) 7.657 0.869 ( -0.000 -4.321 0.000) 4.321 0.912 ( -0.000 -2.654 0.000) 2.654 0.923 ( 0.000 0.960 -0.000) 0.960 0.976 ( -0.000 -0.600 0.000) 0.600 0.986 ( -0.000 -1.767 0.000) 1.767 1.015 ( 0.000 0.834 -0.000) 0.834 1.031 ( 0.000 1.422 -0.000) 1.422 1.058 ( -0.000 -5.591 0.000) 5.591 1.120 ( -0.000 -0.940 0.000) 0.940 1.134 ( 0.000 0.863 -0.000) 0.863 1.139 ( 0.000 3.531 -0.000) 3.531 1.174 ( 0.000 1.996 -0.000) 1.996 1.199 ( 0.000 0.507 -0.000) 0.507 1.235 ( -0.000 -1.855 0.000) 1.855 1.271 ( -0.000 -1.071 0.000) 1.071 1.292 ( -0.000 -2.030 0.000) 2.030 1.362 ( 0.000 0.315 -0.000) 0.315 1.364 ( -0.000 -0.978 0.000) 0.978 1.364 ( -0.000 -0.148 0.000) 0.148 1.405 ( -0.000 -0.481 0.000) 0.481 1.430 ( 0.000 0.530 -0.000) 0.530 1.451 ( 0.000 0.457 -0.000) 0.457 1.452 ( 0.000 0.328 -0.000) 0.328 1.455 ( 0.000 0.063 -0.000) 0.063 1.463 ( 0.000 1.358 -0.000) 1.358 1.469 ( 0.000 1.813 -0.000) 1.813 1.495 ( 0.000 3.158 -0.000) 3.158 1.510 ( 0.000 1.449 -0.000) 1.449 1.575 ( -0.000 -2.461 0.000) 2.461 1.668 ( -0.000 -0.784 0.000) 0.784 1.745 ( 0.000 1.171 -0.000) 1.171 1.777 ( -0.000 -0.675 0.000) 0.675 1.778 ( -0.000 -0.382 0.000) 0.382 1.789 ( 0.000 0.212 -0.000) 0.212 1.804 ( -0.000 -0.217 0.000) 0.217 1.829 ( -0.000 -0.053 0.000) 0.053 1.881 ( -0.000 -1.495 0.000) 1.495 1.907 ( -0.000 -0.777 0.000) 0.777 2.086 ( -0.000 -1.038 0.000) 1.038 2.132 ( -0.000 -0.772 0.000) 0.772 2.317 ( 0.000 0.335 -0.000) 0.335 2.345 ( 0.000 3.037 -0.000) 3.037 2.575 ( -0.000 -1.603 0.000) 1.603 2.589 ( 0.000 0.110 -0.000) 0.110 2.969 ( -0.000 -0.336 0.000) 0.336 3.006 ( -0.000 -2.056 0.000) 2.056 3.039 ( -0.000 -0.163 0.000) 0.163 3.089 ( 0.000 1.530 -0.000) 1.530 3.094 ( -0.000 -0.494 0.000) 0.494 3.099 ( 0.000 0.023 -0.000) 0.023 3.233 ( 0.000 0.014 -0.000) 0.014 3.234 ( 0.000 0.113 -0.000) 0.113 3.239 ( 0.000 0.023 -0.000) 0.023 3.241 ( -0.000 -0.085 0.000) 0.085 3.375 ( 0.000 0.008 -0.000) 0.008 3.376 ( 0.000 0.096 -0.000) 0.096 3.500 ( -0.000 -0.105 0.000) 0.105 3.669 ( -0.000 -0.742 0.000) 0.742 3.711 ( 0.000 1.414 -0.000) 1.414 3.757 ( -0.000 -3.947 0.000) 3.947 3.784 ( 0.000 0.789 -0.000) 0.789 3.788 ( 0.000 1.194 -0.000) 1.194 3.875 ( 0.000 0.843 -0.000) 0.843 3.969 ( 0.000 4.819 -0.000) 4.819 4.104 ( -0.000 -1.806 0.000) 1.806 4.159 ( -0.000 -0.699 0.000) 0.699 4.167 ( 0.000 0.186 -0.000) 0.186 4.341 ( -0.000 -1.085 0.000) 1.085 4.745 ( 0.000 1.697 -0.000) 1.697 4.758 ( -0.000 -0.299 0.000) 0.299 4.767 ( -0.000 -0.287 0.000) 0.287 4.767 ( 0.000 0.132 -0.000) 0.132 4.769 ( 0.000 0.606 -0.000) 0.606 4.771 ( 0.000 0.124 -0.000) 0.124 4.787 ( 0.000 0.114 -0.000) 0.114 4.855 ( 0.000 1.597 -0.000) 1.597 4.973 ( 0.000 0.797 -0.000) 0.797 5.008 ( -0.000 -0.182 0.000) 0.182 5.016 ( -0.000 -0.338 0.000) 0.338 5.019 ( -0.000 -0.141 0.000) 0.141 5.074 ( -0.000 -0.953 0.000) 0.953 5.141 ( -0.000 -1.014 0.000) 1.014 5.193 ( 0.000 2.094 -0.000) 2.094 5.453 ( -0.000 -4.226 0.000) 4.226 6.445 ( -0.000 -0.099 0.000) 0.099 6.449 ( -0.000 -0.870 0.000) 0.870 6.461 ( 0.000 0.028 -0.000) 0.028 6.594 ( -0.000 -3.873 0.000) 3.873 6.679 ( 0.000 2.436 -0.000) 2.436 6.772 ( 0.000 1.090 -0.000) 1.090 7.072 ( 0.000 1.149 -0.000) 1.149 7.154 ( 0.000 0.565 -0.000) 0.565 8.312 ( 0.000 0.593 -0.000) 0.593 8.380 ( -0.000 -0.969 0.000) 0.969 8.394 ( 0.000 0.327 -0.000) 0.327 8.507 ( -0.000 -1.046 0.000) 1.046 9.253 ( 0.000 0.306 -0.000) 0.306 9.274 ( 0.000 0.133 -0.000) 0.133 9.938 ( -0.000 -0.366 0.000) 0.366 9.939 ( -0.000 -0.679 0.000) 0.679 9.953 ( 0.000 0.275 -0.000) 0.275 10.044 ( 0.000 2.884 -0.000) 2.884 10.078 ( -0.000 -1.640 0.000) 1.640 10.199 ( 0.000 0.398 -0.000) 0.398 ======================= Grid point 11 (8/18) ======================= q-point: ( 0.10 -0.10 0.30) 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 2.00e-05 2.00e-05 6.61e-05 6.61e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( -2.085 11.801 -0.000) 11.984 0.521 ( 5.638 10.261 -0.000) 11.707 0.670 ( 1.618 -3.471 0.000) 3.829 0.760 ( -1.121 -5.545 0.000) 5.658 0.789 ( -2.904 -0.554 -0.000) 2.956 0.825 ( -6.744 -4.393 -0.000) 8.048 0.851 ( -8.503 -3.488 -0.000) 9.190 0.873 ( 4.690 5.507 -0.000) 7.233 0.921 ( -0.578 1.269 -0.000) 1.394 0.976 ( 2.083 1.050 0.000) 2.333 1.057 ( -0.486 2.164 -0.000) 2.218 1.090 ( -1.462 -3.284 0.000) 3.594 1.101 ( 3.252 0.293 0.000) 3.265 1.132 ( -2.218 -1.147 -0.000) 2.497 1.159 ( -2.222 -2.484 0.000) 3.333 1.167 ( -0.748 0.653 -0.000) 0.993 1.196 ( 1.275 -1.144 0.000) 1.713 1.235 ( -2.710 3.901 -0.000) 4.750 1.240 ( 2.792 -0.884 0.000) 2.928 1.297 ( 2.295 0.058 0.000) 2.295 1.341 ( -1.979 -0.463 -0.000) 2.032 1.370 ( -0.092 -2.079 0.000) 2.081 1.402 ( 3.115 -0.507 0.000) 3.156 1.411 ( 1.307 0.049 0.000) 1.308 1.454 ( 3.588 1.764 0.000) 3.998 1.455 ( 0.462 -0.384 0.000) 0.600 1.458 ( 0.817 -1.184 0.000) 1.439 1.481 ( 0.826 1.791 -0.000) 1.972 1.493 ( 1.854 -0.580 0.000) 1.943 1.500 ( 0.246 0.268 -0.000) 0.364 1.534 ( 1.348 -1.466 0.000) 1.991 1.552 ( -0.449 2.364 -0.000) 2.407 1.563 ( 1.540 0.676 0.000) 1.682 1.631 ( -1.970 -0.696 -0.000) 2.089 1.753 ( -0.742 0.789 -0.000) 1.083 1.762 ( -0.234 -0.567 0.000) 0.613 1.765 ( -0.038 -0.403 0.000) 0.405 1.783 ( -0.443 -0.490 0.000) 0.660 1.801 ( -0.679 0.320 -0.000) 0.750 1.827 ( -0.954 0.349 -0.000) 1.016 1.859 ( -0.012 -1.146 0.000) 1.146 1.879 ( -1.729 -0.140 -0.000) 1.735 2.068 ( -0.093 -0.064 -0.000) 0.113 2.108 ( -0.752 -0.661 -0.000) 1.001 2.354 ( 2.911 0.393 0.000) 2.937 2.423 ( 0.224 4.522 -0.000) 4.527 2.523 ( -0.239 -3.593 0.000) 3.601 2.574 ( -1.794 -0.095 -0.000) 1.797 2.956 ( -0.488 -0.420 -0.000) 0.644 2.963 ( -1.328 -0.553 -0.000) 1.439 3.039 ( 0.171 0.115 0.000) 0.206 3.077 ( -0.610 -0.565 -0.000) 0.831 3.095 ( -0.207 -0.157 -0.000) 0.259 3.108 ( -0.137 0.073 -0.000) 0.155 3.235 ( 0.160 -0.027 0.000) 0.163 3.237 ( 0.100 -0.080 0.000) 0.128 3.239 ( 0.240 0.148 0.000) 0.282 3.241 ( 0.066 0.017 0.000) 0.068 3.376 ( 0.038 0.046 -0.000) 0.060 3.378 ( 0.003 0.038 -0.000) 0.038 3.503 ( -0.138 0.724 -0.000) 0.737 3.590 ( -3.377 -1.071 -0.000) 3.543 3.715 ( 0.868 0.961 -0.000) 1.295 3.783 ( -0.704 0.140 -0.000) 0.718 3.834 ( 6.604 -1.635 0.000) 6.804 3.848 ( 2.492 1.336 0.000) 2.827 3.915 ( 1.422 2.138 -0.000) 2.568 4.006 ( -2.647 3.052 -0.000) 4.040 4.088 ( 0.965 -1.251 0.000) 1.580 4.132 ( -0.572 -1.639 0.000) 1.736 4.167 ( -0.678 0.397 -0.000) 0.786 4.268 ( -3.653 -1.926 -0.000) 4.129 4.754 ( 0.171 -0.258 0.000) 0.310 4.759 ( 0.250 -0.097 0.000) 0.268 4.761 ( 0.072 -0.394 0.000) 0.400 4.771 ( -0.331 0.181 -0.000) 0.377 4.782 ( 0.607 0.325 0.000) 0.689 4.792 ( 0.290 0.097 0.000) 0.306 4.828 ( 4.248 0.958 0.000) 4.355 4.905 ( 1.848 1.163 0.000) 2.183 4.991 ( -0.343 0.846 -0.000) 0.913 5.007 ( -0.048 0.740 -0.000) 0.741 5.008 ( -0.106 -0.580 0.000) 0.590 5.017 ( 0.343 -0.066 0.000) 0.349 5.073 ( 0.118 0.576 -0.000) 0.588 5.094 ( -0.322 -3.245 0.000) 3.261 5.180 ( -4.932 1.836 -0.000) 5.263 5.320 ( -6.161 -2.361 -0.000) 6.598 6.388 ( -2.340 -0.259 -0.000) 2.354 6.399 ( -2.016 -0.510 -0.000) 2.079 6.496 ( 2.050 0.394 0.000) 2.087 6.598 ( 4.330 -5.104 0.000) 6.694 6.750 ( 1.970 2.153 -0.000) 2.918 6.774 ( -1.414 2.684 -0.000) 3.034 7.108 ( 1.156 1.106 0.000) 1.600 7.164 ( 0.176 -0.148 0.000) 0.230 8.329 ( 0.777 -0.102 0.000) 0.784 8.349 ( -0.151 -1.759 0.000) 1.765 8.381 ( -1.956 1.485 -0.000) 2.456 8.469 ( -2.183 -0.594 -0.000) 2.263 9.263 ( 0.341 0.303 0.000) 0.456 9.277 ( 0.120 -0.051 0.000) 0.130 9.920 ( -0.513 -0.084 -0.000) 0.520 9.929 ( -0.094 -0.479 0.000) 0.488 9.982 ( 1.577 0.689 0.000) 1.721 10.076 ( 2.515 -3.042 0.000) 3.947 10.117 ( 1.399 2.462 -0.000) 2.832 10.178 ( -2.155 1.118 -0.000) 2.428 ======================= Grid point 12 (9/18) ======================= q-point: ( 0.10 -0.10 -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 2.00e-05 2.00e-05 6.61e-05 6.61e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( -9.439 -1.700 -0.000) 9.590 0.599 ( 1.700 9.439 -0.000) 9.590 0.620 ( -1.454 -0.242 0.000) 1.474 0.620 ( 0.242 1.454 0.000) 1.474 0.725 ( 0.724 -0.770 0.000) 1.057 0.725 ( 0.770 -0.724 0.000) 1.057 0.821 ( -7.384 -5.804 -0.000) 9.392 0.821 ( 5.804 7.384 -0.000) 9.392 1.033 ( 0.382 -0.484 0.000) 0.617 1.033 ( 0.484 -0.382 0.000) 0.617 1.078 ( -1.217 0.452 0.000) 1.298 1.078 ( -0.452 1.217 0.000) 1.298 1.107 ( -0.919 0.858 0.000) 1.258 1.107 ( -0.858 0.920 0.000) 1.258 1.107 ( -2.969 -1.273 0.000) 3.230 1.107 ( 1.273 2.969 0.000) 3.230 1.224 ( 0.779 -2.512 0.000) 2.630 1.224 ( 2.512 -0.779 0.000) 2.630 1.289 ( -2.428 0.725 -0.000) 2.534 1.289 ( -0.725 2.428 -0.000) 2.534 1.334 ( 1.742 -2.624 0.000) 3.150 1.334 ( 2.624 -1.742 0.000) 3.150 1.445 ( 0.720 -1.866 0.000) 2.000 1.445 ( 1.866 -0.720 0.000) 2.000 1.453 ( 0.463 -1.780 0.000) 1.839 1.453 ( 1.780 -0.463 0.000) 1.839 1.493 ( 1.837 -2.080 0.000) 2.775 1.493 ( 2.080 -1.837 0.000) 2.775 1.525 ( -0.845 -0.718 0.000) 1.109 1.525 ( 0.718 0.845 0.000) 1.109 1.555 ( -0.028 -1.247 0.000) 1.247 1.555 ( 1.247 0.028 0.000) 1.247 1.587 ( -1.883 0.162 0.000) 1.890 1.587 ( -0.162 1.883 0.000) 1.890 1.751 ( 0.243 -0.261 0.000) 0.356 1.751 ( 0.261 -0.243 0.000) 0.356 1.772 ( -0.977 0.973 0.000) 1.379 1.772 ( -0.973 0.977 0.000) 1.379 1.799 ( -0.824 -0.380 -0.000) 0.907 1.799 ( 0.380 0.824 -0.000) 0.907 1.852 ( -1.460 0.827 -0.000) 1.677 1.852 ( -0.827 1.460 -0.000) 1.677 2.082 ( -0.828 -0.186 0.000) 0.848 2.082 ( 0.186 0.828 0.000) 0.848 2.435 ( -0.407 -4.385 0.000) 4.404 2.435 ( 4.385 0.407 0.000) 4.404 2.513 ( -4.011 -0.289 -0.000) 4.022 2.513 ( 0.289 4.011 -0.000) 4.022 2.944 ( -0.480 0.480 0.000) 0.679 2.944 ( -0.480 0.480 0.000) 0.679 3.053 ( -0.755 -0.277 0.000) 0.804 3.053 ( 0.277 0.755 0.000) 0.804 3.095 ( -0.171 -0.437 0.000) 0.469 3.095 ( 0.437 0.171 0.000) 0.469 3.237 ( 0.148 -0.194 0.000) 0.244 3.237 ( 0.194 -0.148 0.000) 0.244 3.244 ( 0.032 -0.039 0.000) 0.050 3.244 ( 0.039 -0.032 0.000) 0.050 3.378 ( 0.002 -0.049 0.000) 0.049 3.378 ( 0.049 -0.002 0.000) 0.049 3.528 ( -1.877 -0.204 -0.000) 1.888 3.528 ( 0.204 1.877 -0.000) 1.888 3.757 ( -0.840 -0.569 0.000) 1.015 3.757 ( 0.569 0.840 0.000) 1.015 3.896 ( 2.270 -2.274 0.000) 3.213 3.896 ( 2.274 -2.270 0.000) 3.213 3.988 ( -0.820 0.112 0.000) 0.827 3.988 ( -0.112 0.820 0.000) 0.827 4.093 ( 0.011 -0.242 0.000) 0.242 4.093 ( 0.242 -0.011 0.000) 0.242 4.175 ( -1.759 0.172 0.000) 1.768 4.175 ( -0.172 1.759 0.000) 1.768 4.755 ( 0.153 -0.332 0.000) 0.366 4.755 ( 0.332 -0.153 0.000) 0.366 4.765 ( -0.208 0.009 0.000) 0.208 4.765 ( -0.009 0.208 0.000) 0.208 4.795 ( 0.053 -0.183 0.000) 0.190 4.795 ( 0.183 -0.053 0.000) 0.190 4.920 ( 3.538 -5.324 0.000) 6.392 4.920 ( 5.324 -3.538 0.000) 6.392 4.993 ( -0.059 -0.150 0.000) 0.161 4.993 ( 0.150 0.059 0.000) 0.161 5.021 ( 0.012 -0.112 0.000) 0.113 5.021 ( 0.112 -0.012 0.000) 0.113 5.077 ( -1.703 -0.547 0.000) 1.789 5.077 ( 0.547 1.703 0.000) 1.789 5.164 ( -7.673 3.370 0.000) 8.380 5.164 ( -3.370 7.673 0.000) 8.380 6.370 ( -0.778 0.571 -0.000) 0.965 6.370 ( -0.571 0.778 -0.000) 0.965 6.549 ( 0.232 -2.996 0.000) 3.005 6.549 ( 2.996 -0.232 0.000) 3.005 6.800 ( -0.149 0.132 0.000) 0.199 6.800 ( -0.132 0.149 0.000) 0.199 7.148 ( -0.304 -1.075 0.000) 1.117 7.148 ( 1.075 0.304 0.000) 1.117 8.326 ( 0.651 -0.660 0.000) 0.927 8.326 ( 0.660 -0.651 0.000) 0.927 8.410 ( -2.787 0.302 0.000) 2.804 8.410 ( -0.302 2.787 0.000) 2.804 9.274 ( -0.009 -0.330 0.000) 0.330 9.274 ( 0.330 0.009 0.000) 0.330 9.919 ( -0.090 -0.041 0.000) 0.099 9.919 ( 0.041 0.090 0.000) 0.099 10.034 ( -0.299 -2.171 0.000) 2.192 10.034 ( 2.171 0.299 0.000) 2.192 10.168 ( -0.456 0.036 0.000) 0.457 10.168 ( -0.036 0.456 0.000) 0.457 ======================= Grid point 16 (10/18) ======================= q-point: (-0.35 -0.15 0.15) 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 2.00e-05 2.00e-05 6.61e-05 6.61e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( -0.000 -3.467 -10.639) 11.189 0.402 ( -0.000 -6.138 -10.983) 12.581 0.640 ( -0.000 -10.378 -15.327) 18.510 0.829 ( 0.000 4.407 4.205) 6.092 0.863 ( 0.000 3.001 4.447) 5.365 0.881 ( 0.000 4.944 1.844) 5.277 0.900 ( 0.000 1.829 3.886) 4.295 0.920 ( 0.000 3.003 -0.318) 3.020 0.948 ( -0.000 -0.027 -0.826) 0.827 1.015 ( -0.000 -1.251 -2.012) 2.370 1.056 ( -0.000 -1.562 -1.852) 2.423 1.079 ( 0.000 -1.425 1.505) 2.073 1.110 ( 0.000 1.864 -0.432) 1.913 1.136 ( 0.000 2.902 1.198) 3.140 1.149 ( 0.000 0.322 0.339) 0.468 1.161 ( 0.000 0.299 0.446) 0.537 1.191 ( 0.000 -0.926 0.764) 1.200 1.232 ( -0.000 0.123 -1.269) 1.275 1.252 ( 0.000 0.310 3.766) 3.779 1.311 ( 0.000 -1.498 1.443) 2.080 1.315 ( 0.000 -0.351 1.505) 1.545 1.347 ( -0.000 -0.440 -1.205) 1.283 1.373 ( 0.000 1.132 0.559) 1.262 1.397 ( 0.000 -1.351 1.950) 2.372 1.400 ( 0.000 -1.090 2.136) 2.398 1.416 ( -0.000 -0.820 -0.892) 1.211 1.429 ( 0.000 -0.962 0.962) 1.361 1.440 ( 0.000 -1.171 1.376) 1.806 1.444 ( 0.000 0.770 -0.232) 0.805 1.521 ( -0.000 -1.075 -0.954) 1.437 1.524 ( -0.000 -0.916 -1.812) 2.030 1.542 ( -0.000 -2.224 -1.443) 2.651 1.585 ( 0.000 3.739 0.338) 3.754 1.634 ( 0.000 -0.303 2.026) 2.049 1.726 ( 0.000 -1.098 0.928) 1.437 1.738 ( 0.000 -1.643 1.794) 2.432 1.790 ( -0.000 0.712 -0.972) 1.205 1.799 ( -0.000 0.669 -1.039) 1.235 1.810 ( -0.000 0.288 -1.151) 1.187 1.831 ( 0.000 0.275 0.039) 0.278 1.923 ( -0.000 1.993 -1.095) 2.274 1.943 ( -0.000 2.406 -0.986) 2.600 2.091 ( -0.000 1.173 -0.489) 1.271 2.128 ( 0.000 0.544 0.415) 0.684 2.326 ( -0.000 -0.175 -0.535) 0.563 2.356 ( -0.000 -3.123 -0.757) 3.214 2.572 ( 0.000 1.784 0.178) 1.793 2.588 ( -0.000 -0.076 0.014) 0.078 2.975 ( -0.000 1.128 -0.496) 1.232 3.009 ( 0.000 1.484 -0.039) 1.485 3.038 ( 0.000 0.119 0.028) 0.122 3.073 ( 0.000 -1.811 0.722) 1.949 3.083 ( 0.000 0.262 0.721) 0.767 3.094 ( 0.000 -0.597 0.366) 0.701 3.233 ( -0.000 -0.051 -0.011) 0.052 3.234 ( -0.000 -0.155 0.054) 0.164 3.237 ( 0.000 0.113 0.117) 0.163 3.238 ( 0.000 -0.036 0.061) 0.071 3.375 ( -0.000 -0.039 0.012) 0.041 3.376 ( -0.000 -0.056 -0.027) 0.062 3.587 ( -0.000 4.721 -2.062) 5.152 3.656 ( 0.000 -0.095 1.092) 1.097 3.718 ( -0.000 -0.243 -1.768) 1.784 3.740 ( -0.000 5.009 -2.073) 5.421 3.837 ( -0.000 -0.011 -0.058) 0.059 3.838 ( -0.000 0.318 -1.753) 1.782 3.864 ( -0.000 -1.435 -2.108) 2.550 4.003 ( -0.000 -3.929 -1.447) 4.187 4.056 ( 0.000 0.906 3.209) 3.335 4.133 ( 0.000 -0.978 2.539) 2.721 4.188 ( -0.000 0.443 -0.963) 1.060 4.243 ( 0.000 -3.777 3.174) 4.934 4.656 ( -0.000 -3.508 1.306) 3.743 4.749 ( 0.000 -0.052 0.497) 0.500 4.752 ( 0.000 -0.328 0.540) 0.632 4.765 ( -0.000 0.007 -0.237) 0.238 4.783 ( 0.000 -0.080 0.249) 0.261 4.786 ( -0.000 0.208 -0.640) 0.673 4.788 ( -0.000 0.104 -0.602) 0.611 4.934 ( 0.000 -0.035 6.365) 6.365 5.001 ( 0.000 0.008 0.356) 0.356 5.011 ( 0.000 -0.475 0.671) 0.822 5.021 ( 0.000 0.475 0.506) 0.694 5.021 ( -0.000 0.450 -0.222) 0.502 5.054 ( 0.000 -0.140 0.802) 0.814 5.113 ( -0.000 0.788 -12.506) 12.531 5.186 ( 0.000 0.642 1.126) 1.296 5.509 ( 0.000 4.909 -0.652) 4.952 6.443 ( 0.000 0.036 0.142) 0.146 6.444 ( 0.000 1.023 0.804) 1.301 6.463 ( -0.000 0.028 -0.119) 0.122 6.469 ( 0.000 -0.941 2.157) 2.353 6.686 ( -0.000 -2.118 -2.010) 2.920 6.860 ( 0.000 0.823 0.944) 1.252 7.084 ( -0.000 -1.014 -0.927) 1.374 7.144 ( 0.000 -0.680 0.817) 1.063 8.295 ( 0.000 -0.259 0.168) 0.309 8.354 ( 0.000 0.202 2.002) 2.012 8.429 ( -0.000 0.775 -2.607) 2.720 8.515 ( 0.000 1.178 -0.107) 1.183 9.255 ( -0.000 -0.286 -0.191) 0.344 9.270 ( 0.000 -0.180 0.280) 0.333 9.920 ( 0.000 -0.151 0.737) 0.752 9.942 ( 0.000 -1.632 2.465) 2.956 9.969 ( -0.000 0.422 -1.649) 1.702 9.973 ( -0.000 0.287 -0.856) 0.903 10.117 ( -0.000 -0.534 -1.267) 1.375 10.229 ( 0.000 0.136 1.031) 1.040 ======================= Grid point 19 (11/18) ======================= q-point: ( 0.65 -0.15 -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 2.00e-05 2.00e-05 6.61e-05 6.61e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -4.216 4.216 4.937) 7.742 0.608 ( 1.163 -1.163 -1.309) 2.102 0.642 ( 4.743 -4.743 -2.357) 7.110 0.659 ( -1.462 1.462 0.307) 2.090 0.686 ( 2.845 -2.845 -0.651) 4.076 0.781 ( 1.002 -1.002 2.533) 2.903 0.790 ( 1.140 -1.140 1.950) 2.530 0.874 ( 4.403 -4.403 -6.083) 8.704 0.971 ( -1.840 1.840 0.981) 2.781 1.029 ( -0.382 0.382 1.630) 1.717 1.040 ( -0.711 0.711 1.788) 2.051 1.059 ( 0.677 -0.677 -0.873) 1.295 1.104 ( -2.421 2.421 1.764) 3.851 1.123 ( 0.886 -0.886 -0.447) 1.330 1.136 ( 0.233 -0.233 1.028) 1.080 1.176 ( 1.475 -1.475 -1.831) 2.775 1.183 ( -1.758 1.758 0.038) 2.487 1.251 ( 0.683 -0.683 -0.997) 1.387 1.258 ( -0.918 0.918 -0.681) 1.466 1.290 ( 0.123 -0.123 0.688) 0.710 1.335 ( -0.425 0.425 0.503) 0.784 1.358 ( 0.512 -0.512 -0.865) 1.128 1.440 ( -1.342 1.342 0.327) 1.926 1.455 ( -1.017 1.017 -0.607) 1.561 1.458 ( -1.000 1.000 -0.143) 1.421 1.467 ( -1.504 1.504 -1.307) 2.497 1.480 ( -0.804 0.804 -1.356) 1.770 1.489 ( 0.329 -0.329 1.356) 1.434 1.509 ( 0.119 -0.119 1.641) 1.649 1.525 ( -0.969 0.969 -0.673) 1.527 1.545 ( -0.747 0.747 0.016) 1.057 1.567 ( -0.414 0.414 -0.182) 0.613 1.580 ( 0.589 -0.589 -0.263) 0.873 1.609 ( 0.269 -0.269 0.390) 0.544 1.732 ( -0.340 0.340 -0.062) 0.485 1.759 ( 0.990 -0.990 0.210) 1.416 1.783 ( -0.322 0.322 -0.816) 0.934 1.790 ( 0.130 -0.130 0.759) 0.781 1.791 ( -0.171 0.171 0.744) 0.783 1.798 ( 0.190 -0.190 -0.620) 0.676 1.843 ( 1.457 -1.457 0.032) 2.061 1.846 ( 1.523 -1.523 0.086) 2.155 2.072 ( -0.163 0.163 0.270) 0.355 2.091 ( 0.708 -0.708 -0.188) 1.019 2.431 ( -2.248 2.248 -0.011) 3.179 2.433 ( -2.174 2.174 0.507) 3.116 2.514 ( 1.886 -1.886 0.099) 2.669 2.517 ( 2.044 -2.044 -0.450) 2.925 2.944 ( 0.350 -0.350 -0.106) 0.507 2.947 ( 0.566 -0.566 0.100) 0.806 3.043 ( 0.004 -0.004 0.266) 0.266 3.055 ( 0.591 -0.591 -0.249) 0.872 3.098 ( -0.107 0.107 0.094) 0.179 3.102 ( 0.024 -0.024 -0.279) 0.282 3.238 ( -0.118 0.118 -0.100) 0.195 3.239 ( -0.128 0.128 -0.056) 0.189 3.241 ( -0.123 0.123 0.091) 0.197 3.245 ( -0.005 0.005 0.036) 0.037 3.377 ( -0.036 0.036 0.014) 0.052 3.378 ( -0.014 0.014 -0.011) 0.022 3.514 ( 0.176 -0.176 0.692) 0.736 3.534 ( 1.204 -1.204 -0.467) 1.766 3.754 ( -1.021 1.021 0.394) 1.497 3.793 ( 0.873 -0.873 -0.150) 1.243 3.847 ( -2.048 2.048 -0.392) 2.922 3.896 ( 0.166 -0.166 0.575) 0.621 3.950 ( -2.784 2.784 -0.674) 3.995 4.037 ( -0.216 0.216 2.809) 2.825 4.081 ( 0.636 -0.636 -2.802) 2.943 4.128 ( 0.297 -0.297 2.221) 2.260 4.136 ( 0.229 -0.229 -1.476) 1.511 4.197 ( 2.080 -2.080 -0.456) 2.977 4.756 ( -0.127 0.127 -0.124) 0.218 4.757 ( -0.295 0.295 0.026) 0.418 4.761 ( 0.029 -0.029 -0.162) 0.167 4.769 ( 0.276 -0.276 0.203) 0.440 4.793 ( -0.223 0.223 -0.175) 0.361 4.795 ( -0.084 0.084 0.216) 0.247 4.897 ( -5.800 5.800 -0.459) 8.216 4.970 ( -0.777 0.777 -1.426) 1.800 4.996 ( 0.355 -0.355 0.020) 0.503 4.997 ( -0.114 0.114 0.100) 0.190 5.034 ( 0.114 -0.114 -0.077) 0.178 5.037 ( -0.141 0.141 -0.546) 0.582 5.060 ( -0.128 0.128 -0.926) 0.944 5.062 ( 0.455 -0.455 3.164) 3.229 5.094 ( 1.597 -1.597 0.348) 2.286 5.198 ( 7.021 -7.021 0.049) 9.929 6.360 ( 0.374 -0.374 0.059) 0.532 6.372 ( 0.889 -0.889 0.053) 1.258 6.556 ( -0.989 0.989 0.961) 1.697 6.562 ( -0.658 0.658 -2.073) 2.272 6.773 ( -1.641 1.641 -0.055) 2.322 6.819 ( 0.817 -0.817 0.852) 1.436 7.136 ( -0.953 0.953 0.353) 1.393 7.159 ( 0.161 -0.161 -0.339) 0.409 8.329 ( -0.719 0.719 -0.466) 1.118 8.335 ( 0.151 -0.151 -0.426) 0.477 8.384 ( 0.373 -0.373 1.176) 1.289 8.424 ( 1.892 -1.892 -0.252) 2.688 9.271 ( -0.288 0.288 0.084) 0.416 9.277 ( -0.014 0.014 -0.097) 0.099 9.918 ( -0.127 0.127 -0.324) 0.371 9.926 ( 0.317 -0.317 0.373) 0.583 10.028 ( -0.803 0.803 -1.613) 1.972 10.031 ( -0.492 0.492 1.150) 1.344 10.156 ( -0.886 0.886 -0.332) 1.296 10.185 ( 0.750 -0.750 0.697) 1.269 ======================= Grid point 21 (12/18) ======================= q-point: ( 0.20 -0.20 0.20) 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 2.00e-05 2.00e-05 6.61e-05 6.61e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 0.000 10.707 -0.000) 10.707 0.463 ( 0.000 11.522 -0.000) 11.522 0.628 ( 0.000 3.627 -0.000) 3.627 0.769 ( -0.000 -5.494 0.000) 5.494 0.782 ( 0.000 5.533 -0.000) 5.533 0.850 ( -0.000 -3.827 0.000) 3.827 0.925 ( -0.000 -5.338 0.000) 5.338 0.952 ( -0.000 -1.371 0.000) 1.371 0.957 ( 0.000 0.142 -0.000) 0.142 0.963 ( -0.000 -0.407 0.000) 0.407 1.042 ( 0.000 1.917 -0.000) 1.917 1.062 ( 0.000 1.156 -0.000) 1.156 1.095 ( -0.000 -1.228 0.000) 1.228 1.142 ( -0.000 -0.153 0.000) 0.153 1.145 ( -0.000 -2.225 0.000) 2.225 1.154 ( -0.000 -1.703 0.000) 1.703 1.194 ( -0.000 -0.908 0.000) 0.908 1.246 ( -0.000 -2.222 0.000) 2.222 1.276 ( 0.000 0.441 -0.000) 0.441 1.286 ( 0.000 4.057 -0.000) 4.057 1.343 ( -0.000 -0.934 0.000) 0.934 1.364 ( -0.000 -0.156 0.000) 0.156 1.372 ( 0.000 1.568 -0.000) 1.568 1.386 ( -0.000 -1.408 0.000) 1.408 1.424 ( -0.000 -0.738 0.000) 0.738 1.447 ( -0.000 -1.341 0.000) 1.341 1.454 ( -0.000 -0.327 0.000) 0.327 1.467 ( 0.000 1.042 -0.000) 1.042 1.476 ( 0.000 0.099 -0.000) 0.099 1.501 ( -0.000 -2.264 0.000) 2.264 1.513 ( 0.000 0.172 -0.000) 0.172 1.544 ( 0.000 1.613 -0.000) 1.613 1.555 ( 0.000 2.255 -0.000) 2.255 1.652 ( -0.000 -1.193 0.000) 1.193 1.764 ( -0.000 -0.110 0.000) 0.110 1.766 ( -0.000 -0.960 0.000) 0.960 1.768 ( 0.000 1.122 -0.000) 1.122 1.783 ( -0.000 -1.029 0.000) 1.029 1.809 ( 0.000 0.521 -0.000) 0.521 1.834 ( 0.000 0.968 -0.000) 0.968 1.857 ( -0.000 -0.838 0.000) 0.838 1.899 ( 0.000 0.093 -0.000) 0.093 2.070 ( -0.000 -0.326 0.000) 0.326 2.116 ( -0.000 -0.664 0.000) 0.664 2.325 ( 0.000 0.405 -0.000) 0.405 2.420 ( 0.000 4.560 -0.000) 4.560 2.525 ( -0.000 -3.532 0.000) 3.532 2.591 ( 0.000 0.048 -0.000) 0.048 2.961 ( -0.000 -0.361 0.000) 0.361 2.980 ( -0.000 -0.570 0.000) 0.570 3.036 ( -0.000 -0.116 0.000) 0.116 3.082 ( -0.000 -0.576 0.000) 0.576 3.098 ( -0.000 -0.149 0.000) 0.149 3.109 ( 0.000 0.552 -0.000) 0.552 3.234 ( 0.000 0.016 -0.000) 0.016 3.236 ( 0.000 0.059 -0.000) 0.059 3.237 ( -0.000 -0.254 0.000) 0.254 3.240 ( 0.000 0.041 -0.000) 0.041 3.376 ( 0.000 0.037 -0.000) 0.037 3.378 ( 0.000 0.065 -0.000) 0.065 3.505 ( 0.000 0.789 -0.000) 0.789 3.657 ( -0.000 -0.586 0.000) 0.586 3.699 ( -0.000 -1.701 0.000) 1.701 3.739 ( 0.000 1.360 -0.000) 1.360 3.798 ( 0.000 0.475 -0.000) 0.475 3.814 ( 0.000 1.404 -0.000) 1.404 3.900 ( 0.000 1.767 -0.000) 1.767 4.054 ( 0.000 3.782 -0.000) 3.782 4.057 ( -0.000 -2.917 0.000) 2.917 4.138 ( -0.000 -1.603 0.000) 1.603 4.174 ( 0.000 0.499 -0.000) 0.499 4.310 ( -0.000 -2.153 0.000) 2.153 4.752 ( -0.000 -0.569 0.000) 0.569 4.752 ( -0.000 -0.331 0.000) 0.331 4.760 ( -0.000 -0.378 0.000) 0.378 4.769 ( 0.000 0.104 -0.000) 0.104 4.775 ( 0.000 0.212 -0.000) 0.212 4.789 ( 0.000 0.073 -0.000) 0.073 4.797 ( 0.000 1.416 -0.000) 1.416 4.886 ( 0.000 0.910 -0.000) 0.910 4.996 ( 0.000 1.190 -0.000) 1.190 5.004 ( -0.000 -0.246 0.000) 0.246 5.011 ( -0.000 -0.111 0.000) 0.111 5.011 ( -0.000 -0.798 0.000) 0.798 5.070 ( 0.000 1.288 -0.000) 1.288 5.098 ( -0.000 -3.298 0.000) 3.298 5.239 ( 0.000 2.554 -0.000) 2.554 5.384 ( -0.000 -1.777 0.000) 1.777 6.436 ( -0.000 -0.416 0.000) 0.416 6.443 ( -0.000 -0.114 0.000) 0.114 6.461 ( 0.000 0.061 -0.000) 0.061 6.510 ( -0.000 -4.282 0.000) 4.282 6.728 ( 0.000 2.268 -0.000) 2.268 6.796 ( 0.000 1.238 -0.000) 1.238 7.095 ( 0.000 1.079 -0.000) 1.079 7.161 ( -0.000 -0.028 0.000) 0.028 8.322 ( 0.000 0.341 -0.000) 0.341 8.350 ( -0.000 -1.996 0.000) 1.996 8.406 ( 0.000 1.068 -0.000) 1.068 8.493 ( -0.000 -0.272 0.000) 0.272 9.259 ( 0.000 0.291 -0.000) 0.291 9.275 ( -0.000 -0.048 0.000) 0.048 9.929 ( -0.000 -0.552 0.000) 0.552 9.930 ( -0.000 -0.264 0.000) 0.264 9.961 ( 0.000 0.538 -0.000) 0.538 10.042 ( -0.000 -1.939 0.000) 1.939 10.102 ( 0.000 2.816 -0.000) 2.816 10.204 ( 0.000 0.046 -0.000) 0.046 ======================= Grid point 22 (13/18) ======================= q-point: ( 0.20 -0.20 0.40) 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 2.00e-05 2.00e-05 6.61e-05 6.61e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( -0.814 8.292 -0.000) 8.332 0.612 ( 0.255 0.430 -0.000) 0.500 0.662 ( -0.541 -2.359 0.000) 2.420 0.715 ( 0.449 5.192 -0.000) 5.211 0.737 ( -2.663 -1.971 -0.000) 3.313 0.745 ( -1.461 -1.083 -0.000) 1.818 0.814 ( -9.494 -0.248 -0.000) 9.497 0.930 ( -3.405 -1.292 -0.000) 3.642 1.011 ( 1.573 4.291 -0.000) 4.570 1.012 ( 1.316 2.334 -0.000) 2.679 1.068 ( 0.680 2.787 -0.000) 2.869 1.092 ( 1.245 0.846 0.000) 1.505 1.103 ( 1.134 0.055 0.000) 1.136 1.114 ( -2.221 -1.113 -0.000) 2.484 1.132 ( -0.138 -0.098 -0.000) 0.169 1.154 ( -1.985 -1.387 -0.000) 2.421 1.178 ( 2.856 -1.207 0.000) 3.101 1.184 ( 2.973 -3.796 0.000) 4.821 1.286 ( 0.545 -0.936 0.000) 1.083 1.308 ( -0.260 -0.007 -0.000) 0.260 1.317 ( -2.174 -0.299 -0.000) 2.194 1.335 ( -1.699 -0.101 -0.000) 1.702 1.387 ( 3.872 -0.970 0.000) 3.992 1.412 ( 2.045 -2.607 0.000) 3.314 1.417 ( 1.240 0.420 0.000) 1.310 1.443 ( 0.679 -1.347 0.000) 1.508 1.465 ( 0.507 -1.240 0.000) 1.340 1.469 ( 1.213 -2.124 0.000) 2.446 1.486 ( 3.454 0.361 0.000) 3.473 1.522 ( 1.517 2.366 -0.000) 2.810 1.538 ( -0.294 0.459 -0.000) 0.545 1.550 ( 0.228 -1.602 0.000) 1.618 1.581 ( 0.358 0.714 -0.000) 0.798 1.618 ( -0.904 -0.802 -0.000) 1.209 1.745 ( 0.274 -1.071 0.000) 1.106 1.752 ( -0.146 -1.157 0.000) 1.166 1.779 ( 0.083 1.544 -0.000) 1.546 1.786 ( -0.424 1.139 -0.000) 1.215 1.807 ( -1.040 0.245 -0.000) 1.068 1.824 ( -1.393 -0.851 -0.000) 1.632 1.871 ( -0.831 2.490 -0.000) 2.625 1.893 ( -2.100 1.445 -0.000) 2.549 2.079 ( 0.061 1.124 -0.000) 1.125 2.101 ( -0.857 -0.073 -0.000) 0.860 2.361 ( 2.976 0.329 0.000) 2.994 2.443 ( -0.300 -4.421 0.000) 4.431 2.509 ( 0.152 4.137 -0.000) 4.139 2.572 ( -1.988 -0.129 -0.000) 1.993 2.956 ( -0.582 0.554 -0.000) 0.804 2.964 ( -1.405 0.569 -0.000) 1.515 3.045 ( 0.596 0.512 0.000) 0.786 3.069 ( -0.638 -0.312 -0.000) 0.710 3.089 ( 0.155 -0.464 0.000) 0.490 3.102 ( -0.491 -0.686 0.000) 0.844 3.234 ( 0.090 -0.096 0.000) 0.132 3.234 ( 0.100 -0.152 0.000) 0.181 3.241 ( 0.283 -0.021 0.000) 0.284 3.241 ( 0.189 -0.042 0.000) 0.194 3.376 ( 0.053 -0.016 0.000) 0.055 3.378 ( -0.015 -0.057 0.000) 0.059 3.531 ( -0.393 2.326 -0.000) 2.359 3.582 ( -3.668 0.168 -0.000) 3.671 3.738 ( 1.199 1.489 -0.000) 1.912 3.781 ( -1.280 -0.388 -0.000) 1.337 3.819 ( 4.932 -0.075 0.000) 4.932 3.857 ( 1.647 -0.346 0.000) 1.683 3.959 ( 1.686 1.852 -0.000) 2.505 4.001 ( 0.010 -2.147 0.000) 2.147 4.095 ( 0.088 -1.866 0.000) 1.868 4.098 ( -0.671 0.901 -0.000) 1.124 4.181 ( -0.499 1.043 -0.000) 1.156 4.229 ( -2.838 -2.009 -0.000) 3.477 4.749 ( 0.303 -0.227 0.000) 0.379 4.753 ( 0.070 -0.395 0.000) 0.401 4.756 ( 1.157 -0.243 0.000) 1.183 4.773 ( -0.405 -0.096 -0.000) 0.416 4.783 ( 1.237 -0.247 0.000) 1.261 4.793 ( 0.193 -0.097 0.000) 0.216 4.823 ( 2.396 -0.932 0.000) 2.571 4.869 ( 2.127 -5.036 0.000) 5.467 4.995 ( -0.222 0.075 -0.000) 0.234 4.997 ( -0.237 -0.062 -0.000) 0.245 5.015 ( 0.423 0.026 0.000) 0.424 5.019 ( 0.241 -0.005 0.000) 0.241 5.065 ( 0.419 1.147 -0.000) 1.222 5.110 ( -1.133 1.496 -0.000) 1.876 5.241 ( -4.477 5.183 -0.000) 6.849 5.320 ( -6.667 1.678 -0.000) 6.875 6.391 ( -1.853 0.610 -0.000) 1.950 6.399 ( -2.031 0.390 -0.000) 2.068 6.496 ( 2.358 -0.449 0.000) 2.401 6.518 ( 3.192 -3.109 0.000) 4.455 6.781 ( 1.658 0.967 0.000) 1.919 6.805 ( -0.438 0.441 -0.000) 0.621 7.122 ( 1.246 0.346 0.000) 1.293 7.151 ( 0.062 -1.213 0.000) 1.215 8.318 ( 0.260 -1.110 0.000) 1.140 8.321 ( -0.059 -0.582 0.000) 0.585 8.423 ( -1.031 2.673 -0.000) 2.865 8.467 ( -2.576 0.288 -0.000) 2.592 9.266 ( 0.359 0.024 0.000) 0.360 9.273 ( 0.120 -0.372 0.000) 0.390 9.920 ( -0.282 -0.023 -0.000) 0.283 9.921 ( 0.081 -0.368 0.000) 0.377 9.993 ( 1.787 0.392 0.000) 1.830 10.026 ( 1.239 -2.129 0.000) 2.463 10.154 ( 0.849 1.386 -0.000) 1.625 10.186 ( -1.065 -0.255 -0.000) 1.095 ======================= Grid point 26 (14/18) ======================= q-point: (-0.25 -0.25 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 2.00e-05 2.00e-05 6.61e-05 6.61e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.336 ( -0.000 -0.000 -13.271) 13.271 0.336 ( -0.000 -0.000 -13.271) 13.271 0.511 ( -0.000 -0.000 -20.216) 20.216 0.869 ( 0.000 0.000 7.562) 7.562 0.869 ( 0.000 0.000 7.562) 7.562 0.941 ( -0.000 -0.000 -2.019) 2.019 0.941 ( -0.000 -0.000 -2.019) 2.019 0.978 ( 0.000 0.000 1.989) 1.989 0.978 ( 0.000 0.000 1.989) 1.989 0.978 ( -0.000 -0.000 -2.778) 2.778 1.031 ( -0.000 -0.000 -1.032) 1.032 1.050 ( -0.000 -0.000 -0.001) 0.001 1.136 ( -0.000 -0.000 -1.105) 1.105 1.136 ( -0.000 -0.000 -1.105) 1.105 1.161 ( 0.000 0.000 2.682) 2.682 1.163 ( -0.000 -0.000 -0.130) 0.130 1.163 ( -0.000 -0.000 -0.130) 0.130 1.264 ( 0.000 0.000 8.353) 8.353 1.281 ( 0.000 0.000 1.245) 1.245 1.289 ( -0.000 -0.000 -1.473) 1.473 1.289 ( -0.000 -0.000 -1.473) 1.473 1.327 ( 0.000 0.000 1.764) 1.764 1.385 ( 0.000 0.000 2.604) 2.604 1.385 ( 0.000 0.000 2.604) 2.604 1.386 ( -0.000 -0.000 -0.633) 0.633 1.408 ( 0.000 0.000 0.156) 0.156 1.427 ( 0.000 0.000 1.527) 1.527 1.427 ( 0.000 0.000 1.527) 1.527 1.458 ( -0.000 -0.000 -2.438) 2.438 1.509 ( -0.000 -0.000 -0.226) 0.226 1.510 ( -0.000 -0.000 -2.370) 2.370 1.510 ( -0.000 -0.000 -2.370) 2.370 1.627 ( 0.000 0.000 1.388) 1.388 1.633 ( 0.000 0.000 2.338) 2.338 1.714 ( 0.000 0.000 0.930) 0.930 1.714 ( 0.000 0.000 0.930) 0.930 1.802 ( -0.000 -0.000 -1.141) 1.141 1.806 ( -0.000 -0.000 -1.280) 1.280 1.806 ( -0.000 -0.000 -1.280) 1.280 1.836 ( -0.000 -0.000 -0.056) 0.056 1.941 ( -0.000 -0.000 -1.367) 1.367 1.977 ( 0.000 0.000 0.450) 0.450 2.103 ( -0.000 -0.000 -0.475) 0.475 2.134 ( 0.000 0.000 0.494) 0.494 2.324 ( -0.000 -0.000 -0.654) 0.654 2.324 ( -0.000 -0.000 -0.654) 0.654 2.587 ( 0.000 0.000 0.004) 0.004 2.587 ( 0.000 0.000 0.004) 0.004 2.987 ( -0.000 -0.000 -1.116) 1.116 3.039 ( 0.000 0.000 0.551) 0.551 3.039 ( 0.000 0.000 0.037) 0.037 3.039 ( 0.000 0.000 0.037) 0.037 3.086 ( 0.000 0.000 0.884) 0.884 3.086 ( 0.000 0.000 0.884) 0.884 3.232 ( 0.000 0.000 0.080) 0.080 3.232 ( 0.000 0.000 0.080) 0.080 3.238 ( 0.000 0.000 0.013) 0.013 3.238 ( 0.000 0.000 0.013) 0.013 3.375 ( -0.000 -0.000 -0.002) 0.002 3.376 ( -0.000 -0.000 -0.017) 0.017 3.655 ( 0.000 0.000 1.288) 1.288 3.655 ( 0.000 0.000 1.288) 1.288 3.715 ( -0.000 -0.000 -2.098) 2.098 3.842 ( 0.000 0.000 2.006) 2.006 3.845 ( -0.000 -0.000 -4.353) 4.353 3.845 ( -0.000 -0.000 -4.353) 4.353 3.847 ( -0.000 -0.000 -2.101) 2.101 3.960 ( 0.000 0.000 1.460) 1.460 4.065 ( 0.000 0.000 3.510) 3.510 4.065 ( 0.000 0.000 3.510) 3.510 4.193 ( -0.000 -0.000 -1.114) 1.114 4.193 ( -0.000 -0.000 -1.114) 1.114 4.621 ( 0.000 0.000 1.366) 1.366 4.749 ( 0.000 0.000 0.573) 0.573 4.749 ( 0.000 0.000 0.573) 0.573 4.765 ( -0.000 -0.000 -0.242) 0.242 4.782 ( 0.000 0.000 0.299) 0.299 4.789 ( -0.000 -0.000 -0.761) 0.761 4.789 ( -0.000 -0.000 -0.761) 0.761 4.929 ( 0.000 0.000 8.184) 8.184 5.001 ( 0.000 0.000 0.447) 0.447 5.001 ( 0.000 0.000 0.447) 0.447 5.026 ( -0.000 -0.000 -0.268) 0.268 5.026 ( -0.000 -0.000 -0.268) 0.268 5.052 ( 0.000 0.000 0.369) 0.369 5.118 ( -0.000 -0.000 -13.975) 13.975 5.218 ( 0.000 0.000 2.158) 2.158 5.562 ( -0.000 -0.000 -0.688) 0.688 6.443 ( 0.000 0.000 0.173) 0.173 6.443 ( 0.000 0.000 0.173) 0.173 6.463 ( -0.000 -0.000 -0.145) 0.145 6.463 ( -0.000 -0.000 -0.145) 0.145 6.661 ( -0.000 -0.000 -2.343) 2.343 6.864 ( 0.000 0.000 3.784) 3.784 7.072 ( -0.000 -0.000 -1.049) 1.049 7.137 ( 0.000 0.000 0.879) 0.879 8.297 ( 0.000 0.000 0.118) 0.118 8.357 ( 0.000 0.000 2.144) 2.144 8.438 ( -0.000 -0.000 -2.990) 2.990 8.529 ( -0.000 -0.000 -0.142) 0.142 9.252 ( -0.000 -0.000 -0.207) 0.207 9.268 ( 0.000 0.000 0.311) 0.311 9.918 ( 0.000 0.000 0.846) 0.846 9.918 ( 0.000 0.000 0.846) 0.846 9.976 ( -0.000 -0.000 -0.995) 0.995 9.976 ( -0.000 -0.000 -0.995) 0.995 10.111 ( -0.000 -0.000 -1.356) 1.356 10.229 ( 0.000 0.000 2.430) 2.430 ======================= Grid point 31 (15/18) ======================= q-point: ( 0.30 -0.30 0.30) 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 2.00e-05 2.00e-05 6.61e-05 6.61e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( -0.000 -0.908 0.000) 0.908 0.616 ( 0.000 6.701 -0.000) 6.701 0.651 ( 0.000 2.409 -0.000) 2.409 0.700 ( 0.000 4.223 -0.000) 4.223 0.780 ( -0.000 -1.847 0.000) 1.847 0.803 ( -0.000 -5.998 0.000) 5.998 0.940 ( 0.000 0.063 -0.000) 0.063 0.966 ( 0.000 0.595 -0.000) 0.595 0.982 ( 0.000 9.353 -0.000) 9.353 0.990 ( 0.000 2.160 -0.000) 2.160 1.049 ( -0.000 -2.671 0.000) 2.671 1.069 ( -0.000 -2.123 0.000) 2.123 1.087 ( 0.000 2.550 -0.000) 2.550 1.114 ( -0.000 -0.945 0.000) 0.945 1.120 ( -0.000 -0.400 0.000) 0.400 1.136 ( -0.000 -0.421 0.000) 0.421 1.177 ( -0.000 -0.624 0.000) 0.624 1.184 ( -0.000 -3.690 0.000) 3.690 1.296 ( 0.000 1.377 -0.000) 1.377 1.304 ( -0.000 -2.523 0.000) 2.523 1.334 ( -0.000 -0.045 0.000) 0.045 1.354 ( -0.000 -0.795 0.000) 0.795 1.384 ( -0.000 -4.301 0.000) 4.301 1.398 ( 0.000 2.567 -0.000) 2.567 1.399 ( 0.000 0.361 -0.000) 0.361 1.407 ( -0.000 -0.704 0.000) 0.704 1.440 ( -0.000 -0.944 0.000) 0.944 1.448 ( -0.000 -2.338 0.000) 2.338 1.466 ( -0.000 -1.143 0.000) 1.143 1.504 ( 0.000 3.184 -0.000) 3.184 1.538 ( 0.000 0.932 -0.000) 0.932 1.552 ( -0.000 -0.727 0.000) 0.727 1.577 ( -0.000 -0.002 0.000) 0.002 1.625 ( -0.000 -1.257 0.000) 1.257 1.741 ( -0.000 -1.482 0.000) 1.482 1.753 ( -0.000 -1.854 0.000) 1.854 1.779 ( 0.000 1.404 -0.000) 1.404 1.790 ( 0.000 1.226 -0.000) 1.226 1.819 ( 0.000 0.495 -0.000) 0.495 1.839 ( -0.000 -0.754 0.000) 0.754 1.879 ( 0.000 3.048 -0.000) 3.048 1.915 ( 0.000 1.551 -0.000) 1.551 2.079 ( 0.000 1.176 -0.000) 1.176 2.110 ( 0.000 0.029 -0.000) 0.029 2.331 ( 0.000 0.233 -0.000) 0.233 2.446 ( -0.000 -4.430 0.000) 4.430 2.508 ( 0.000 4.178 -0.000) 4.178 2.591 ( -0.000 -0.074 0.000) 0.074 2.962 ( 0.000 0.641 -0.000) 0.641 2.983 ( 0.000 0.758 -0.000) 0.758 3.036 ( 0.000 0.098 -0.000) 0.098 3.074 ( -0.000 -0.295 0.000) 0.295 3.089 ( -0.000 -0.895 0.000) 0.895 3.108 ( -0.000 -0.657 0.000) 0.657 3.234 ( -0.000 -0.019 0.000) 0.019 3.234 ( 0.000 0.072 -0.000) 0.072 3.236 ( -0.000 -0.101 0.000) 0.101 3.239 ( -0.000 -0.160 0.000) 0.160 3.376 ( -0.000 -0.027 0.000) 0.027 3.378 ( -0.000 -0.057 0.000) 0.057 3.536 ( 0.000 2.525 -0.000) 2.525 3.647 ( -0.000 -0.420 0.000) 0.420 3.703 ( 0.000 2.294 -0.000) 2.294 3.761 ( 0.000 0.950 -0.000) 0.950 3.798 ( -0.000 -0.433 0.000) 0.433 3.838 ( 0.000 1.121 -0.000) 1.121 3.939 ( 0.000 2.099 -0.000) 2.099 4.000 ( -0.000 -2.884 0.000) 2.884 4.094 ( -0.000 -3.061 0.000) 3.061 4.105 ( 0.000 1.282 -0.000) 1.282 4.186 ( 0.000 0.766 -0.000) 0.766 4.260 ( -0.000 -2.886 0.000) 2.886 4.733 ( -0.000 -1.264 0.000) 1.264 4.746 ( -0.000 -0.253 0.000) 0.253 4.753 ( -0.000 -0.404 0.000) 0.404 4.771 ( 0.000 0.090 -0.000) 0.090 4.777 ( -0.000 -0.007 0.000) 0.007 4.791 ( 0.000 0.200 -0.000) 0.200 4.809 ( 0.000 0.022 -0.000) 0.022 4.846 ( -0.000 -5.184 0.000) 5.184 4.999 ( -0.000 -0.208 0.000) 0.208 5.000 ( -0.000 -0.008 0.000) 0.008 5.008 ( 0.000 0.375 -0.000) 0.375 5.014 ( 0.000 0.421 -0.000) 0.421 5.061 ( 0.000 0.300 -0.000) 0.300 5.121 ( 0.000 2.696 -0.000) 2.696 5.292 ( 0.000 3.423 -0.000) 3.423 5.389 ( 0.000 1.700 -0.000) 1.700 6.433 ( 0.000 0.047 -0.000) 0.047 6.442 ( -0.000 -0.057 0.000) 0.057 6.449 ( -0.000 -1.742 0.000) 1.742 6.463 ( 0.000 0.082 -0.000) 0.082 6.759 ( 0.000 0.886 -0.000) 0.886 6.811 ( 0.000 0.037 -0.000) 0.037 7.109 ( 0.000 0.278 -0.000) 0.278 7.149 ( -0.000 -1.206 0.000) 1.206 8.316 ( -0.000 -1.255 0.000) 1.255 8.323 ( -0.000 -0.257 0.000) 0.257 8.436 ( 0.000 2.065 -0.000) 2.065 8.495 ( 0.000 0.359 -0.000) 0.359 9.263 ( 0.000 0.019 -0.000) 0.019 9.271 ( -0.000 -0.373 0.000) 0.373 9.918 ( -0.000 -0.506 0.000) 0.506 9.925 ( -0.000 -0.329 0.000) 0.329 9.973 ( 0.000 0.660 -0.000) 0.660 10.009 ( -0.000 -1.344 0.000) 1.344 10.145 ( 0.000 1.505 -0.000) 1.505 10.199 ( -0.000 -0.700 0.000) 0.700 ======================= Grid point 32 (16/18) ======================= q-point: ( 0.30 0.70 -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 2.00e-05 2.00e-05 6.61e-05 6.61e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 0.290 -0.338 0.000) 0.446 0.628 ( 0.338 -0.290 0.000) 0.446 0.664 ( -0.141 -1.089 0.000) 1.098 0.664 ( 1.089 0.141 0.000) 1.098 0.829 ( -8.154 1.919 -0.000) 8.377 0.829 ( -1.919 8.154 -0.000) 8.377 0.890 ( -7.093 -1.645 -0.000) 7.281 0.890 ( 1.645 7.093 -0.000) 7.281 1.040 ( 1.935 -2.033 0.000) 2.807 1.040 ( 2.033 -1.935 0.000) 2.807 1.071 ( 1.127 -1.327 0.000) 1.740 1.071 ( 1.327 -1.127 0.000) 1.740 1.099 ( 0.209 -0.209 0.000) 0.296 1.099 ( 0.209 -0.209 0.000) 0.296 1.142 ( -0.241 -0.822 0.000) 0.857 1.142 ( 0.822 0.241 0.000) 0.857 1.163 ( -0.644 0.604 0.000) 0.883 1.163 ( -0.604 0.644 0.000) 0.883 1.269 ( 0.031 -0.527 0.000) 0.528 1.269 ( 0.527 -0.031 0.000) 0.528 1.345 ( -0.895 0.635 0.000) 1.098 1.345 ( -0.635 0.895 0.000) 1.098 1.365 ( 1.646 -1.997 0.000) 2.588 1.365 ( 1.997 -1.646 0.000) 2.588 1.411 ( 1.211 -1.323 0.000) 1.794 1.411 ( 1.323 -1.211 0.000) 1.794 1.436 ( 1.235 -1.243 0.000) 1.752 1.436 ( 1.243 -1.235 0.000) 1.752 1.502 ( -0.912 -2.105 0.000) 2.295 1.502 ( 2.105 0.912 0.000) 2.295 1.551 ( -0.386 0.356 0.000) 0.525 1.551 ( -0.356 0.386 0.000) 0.525 1.596 ( -1.056 -1.439 0.000) 1.785 1.596 ( 1.439 1.056 0.000) 1.785 1.726 ( 0.952 -1.034 0.000) 1.406 1.726 ( 1.034 -0.952 0.000) 1.406 1.809 ( -0.610 0.180 0.000) 0.636 1.809 ( -0.180 0.610 0.000) 0.636 1.814 ( -0.941 0.912 0.000) 1.310 1.814 ( -0.912 0.941 0.000) 1.310 1.923 ( -2.318 1.495 -0.000) 2.758 1.923 ( -1.495 2.318 -0.000) 2.758 2.103 ( -0.867 0.417 0.000) 0.962 2.103 ( -0.417 0.867 0.000) 0.962 2.366 ( -0.170 -3.161 0.000) 3.166 2.366 ( 3.161 0.170 0.000) 3.166 2.570 ( -2.050 -0.093 -0.000) 2.052 2.570 ( 0.093 2.050 -0.000) 2.052 2.979 ( -1.461 0.980 0.000) 1.759 2.979 ( -0.980 1.461 0.000) 1.759 3.056 ( -0.492 -1.000 0.000) 1.114 3.056 ( 1.000 0.492 0.000) 1.114 3.085 ( -0.133 -0.996 0.000) 1.005 3.085 ( 0.996 0.133 0.000) 1.005 3.233 ( -0.002 -0.006 0.000) 0.006 3.233 ( 0.006 0.002 0.000) 0.006 3.239 ( 0.170 -0.173 0.000) 0.243 3.239 ( 0.173 -0.170 0.000) 0.243 3.376 ( -0.000 -0.072 0.000) 0.072 3.376 ( 0.072 0.000 0.000) 0.072 3.591 ( -3.665 0.635 -0.000) 3.719 3.591 ( -0.635 3.665 -0.000) 3.719 3.772 ( -0.962 0.299 0.000) 1.008 3.772 ( -0.299 0.962 0.000) 1.008 3.833 ( -1.010 -1.561 0.000) 1.859 3.833 ( 1.561 1.010 0.000) 1.859 3.967 ( 0.913 -0.913 0.000) 1.291 3.967 ( 0.913 -0.913 0.000) 1.291 4.078 ( -0.105 -3.114 0.000) 3.116 4.078 ( 3.114 0.105 0.000) 3.116 4.203 ( -0.775 -0.152 0.000) 0.789 4.203 ( 0.152 0.775 0.000) 0.789 4.746 ( 0.178 -0.313 0.000) 0.360 4.746 ( 0.313 -0.178 0.000) 0.360 4.749 ( 1.390 -2.266 0.000) 2.658 4.749 ( 2.266 -1.390 0.000) 2.658 4.777 ( 0.405 -0.546 0.000) 0.680 4.777 ( 0.546 -0.405 0.000) 0.680 4.805 ( 0.547 -0.618 0.000) 0.825 4.805 ( 0.618 -0.547 0.000) 0.825 4.997 ( -0.035 0.014 0.000) 0.038 4.997 ( -0.014 0.035 0.000) 0.038 5.018 ( -0.360 0.074 0.000) 0.368 5.018 ( -0.074 0.360 0.000) 0.368 5.110 ( -1.767 -0.154 0.000) 1.774 5.110 ( 0.154 1.767 0.000) 1.774 5.360 ( -4.489 3.538 0.000) 5.716 5.360 ( -3.538 4.489 0.000) 5.716 6.413 ( -1.469 1.318 0.000) 1.973 6.413 ( -1.318 1.469 0.000) 1.973 6.477 ( 1.392 -1.418 0.000) 1.987 6.477 ( 1.418 -1.392 0.000) 1.987 6.789 ( 0.727 -1.152 0.000) 1.363 6.789 ( 1.152 -0.727 0.000) 1.363 7.123 ( 0.481 -1.009 0.000) 1.118 7.123 ( 1.009 -0.481 0.000) 1.118 8.311 ( 0.012 -0.176 0.000) 0.176 8.311 ( 0.176 -0.012 0.000) 0.176 8.475 ( -1.945 0.964 0.000) 2.171 8.475 ( -0.964 1.945 0.000) 2.171 9.265 ( 0.201 -0.288 0.000) 0.352 9.265 ( 0.288 -0.201 0.000) 0.352 9.916 ( 0.221 -0.275 0.000) 0.353 9.916 ( 0.275 -0.221 0.000) 0.353 9.995 ( 0.474 -0.787 0.000) 0.918 9.995 ( 0.787 -0.474 0.000) 0.918 10.172 ( -0.015 -0.383 0.000) 0.383 10.172 ( 0.383 0.015 0.000) 0.383 ======================= Grid point 42 (17/18) ======================= q-point: (-0.60 -0.40 0.40) 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 2.00e-05 2.00e-05 6.61e-05 6.61e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( -0.000 -1.758 0.000) 1.758 0.628 ( -0.000 -2.567 0.000) 2.567 0.629 ( 0.000 3.201 -0.000) 3.201 0.709 ( -0.000 -3.528 0.000) 3.528 0.856 ( 0.000 7.144 -0.000) 7.144 0.866 ( 0.000 8.298 -0.000) 8.298 0.946 ( 0.000 0.386 -0.000) 0.386 0.977 ( 0.000 0.355 -0.000) 0.355 0.987 ( -0.000 -2.892 0.000) 2.892 1.002 ( -0.000 -4.192 0.000) 4.192 1.034 ( 0.000 2.351 -0.000) 2.351 1.058 ( 0.000 0.356 -0.000) 0.356 1.112 ( -0.000 -2.456 0.000) 2.456 1.112 ( -0.000 -1.489 0.000) 1.489 1.118 ( -0.000 -0.071 0.000) 0.071 1.123 ( -0.000 -2.084 0.000) 2.084 1.172 ( 0.000 4.203 -0.000) 4.203 1.183 ( 0.000 1.682 -0.000) 1.682 1.257 ( -0.000 -0.911 0.000) 0.911 1.308 ( -0.000 -0.955 0.000) 0.955 1.314 ( -0.000 -2.666 0.000) 2.666 1.333 ( -0.000 -0.736 0.000) 0.736 1.352 ( 0.000 1.435 -0.000) 1.435 1.379 ( -0.000 -1.095 0.000) 1.095 1.391 ( -0.000 -0.655 0.000) 0.655 1.402 ( -0.000 -2.182 0.000) 2.182 1.421 ( -0.000 -1.036 0.000) 1.036 1.424 ( -0.000 -1.547 0.000) 1.547 1.469 ( 0.000 2.401 -0.000) 2.401 1.524 ( -0.000 -1.856 0.000) 1.856 1.546 ( -0.000 -0.072 0.000) 0.072 1.562 ( -0.000 -1.253 0.000) 1.253 1.572 ( 0.000 3.166 -0.000) 3.166 1.609 ( -0.000 -0.475 0.000) 0.475 1.714 ( -0.000 -1.234 0.000) 1.234 1.718 ( -0.000 -1.642 0.000) 1.642 1.807 ( 0.000 1.327 -0.000) 1.327 1.813 ( 0.000 1.004 -0.000) 1.004 1.827 ( 0.000 0.286 -0.000) 0.286 1.828 ( -0.000 -0.233 0.000) 0.233 1.938 ( 0.000 2.606 -0.000) 2.606 1.948 ( 0.000 1.566 -0.000) 1.566 2.105 ( 0.000 1.272 -0.000) 1.272 2.115 ( 0.000 0.327 -0.000) 0.327 2.334 ( 0.000 0.039 -0.000) 0.039 2.368 ( -0.000 -3.285 0.000) 3.285 2.569 ( 0.000 2.057 -0.000) 2.057 2.589 ( -0.000 -0.093 0.000) 0.093 2.988 ( 0.000 1.877 -0.000) 1.877 3.003 ( 0.000 1.148 -0.000) 1.148 3.039 ( 0.000 0.171 -0.000) 0.171 3.065 ( -0.000 -1.520 0.000) 1.520 3.071 ( -0.000 -0.051 0.000) 0.051 3.088 ( -0.000 -1.313 0.000) 1.313 3.233 ( -0.000 -0.187 0.000) 0.187 3.234 ( -0.000 -0.283 0.000) 0.283 3.236 ( 0.000 0.187 -0.000) 0.187 3.237 ( 0.000 0.143 -0.000) 0.143 3.375 ( -0.000 -0.009 0.000) 0.009 3.376 ( -0.000 -0.082 0.000) 0.082 3.598 ( 0.000 3.477 -0.000) 3.477 3.641 ( -0.000 -0.192 0.000) 0.192 3.775 ( 0.000 0.475 -0.000) 0.475 3.786 ( -0.000 -0.633 0.000) 0.633 3.790 ( 0.000 6.578 -0.000) 6.578 3.863 ( 0.000 1.736 -0.000) 1.736 3.954 ( -0.000 -1.772 0.000) 1.772 3.973 ( 0.000 1.306 -0.000) 1.306 4.018 ( -0.000 -4.768 0.000) 4.768 4.082 ( -0.000 -4.181 0.000) 4.181 4.200 ( 0.000 0.625 -0.000) 0.625 4.216 ( -0.000 -1.234 0.000) 1.234 4.710 ( -0.000 -0.947 0.000) 0.947 4.743 ( -0.000 -0.131 0.000) 0.131 4.744 ( -0.000 -3.890 0.000) 3.890 4.745 ( -0.000 -0.774 0.000) 0.774 4.773 ( 0.000 0.057 -0.000) 0.057 4.775 ( -0.000 -0.151 0.000) 0.151 4.796 ( 0.000 0.259 -0.000) 0.259 4.804 ( -0.000 -0.412 0.000) 0.412 4.996 ( -0.000 -0.118 0.000) 0.118 4.998 ( -0.000 -0.244 0.000) 0.244 5.019 ( 0.000 0.773 -0.000) 0.773 5.024 ( 0.000 0.508 -0.000) 0.508 5.096 ( 0.000 2.413 -0.000) 2.413 5.138 ( -0.000 -0.693 0.000) 0.693 5.382 ( 0.000 5.296 -0.000) 5.296 5.426 ( 0.000 1.724 -0.000) 1.724 6.437 ( 0.000 0.328 -0.000) 0.328 6.441 ( -0.000 -0.007 0.000) 0.007 6.445 ( 0.000 1.102 -0.000) 1.102 6.464 ( 0.000 0.062 -0.000) 0.062 6.761 ( -0.000 -0.534 0.000) 0.534 6.788 ( -0.000 -2.388 0.000) 2.388 7.109 ( -0.000 -0.179 0.000) 0.179 7.121 ( -0.000 -1.412 0.000) 1.412 8.307 ( 0.000 0.200 -0.000) 0.200 8.316 ( -0.000 -0.370 0.000) 0.370 8.480 ( 0.000 2.236 -0.000) 2.236 8.502 ( 0.000 0.344 -0.000) 0.344 9.261 ( -0.000 -0.125 0.000) 0.125 9.263 ( -0.000 -0.367 0.000) 0.367 9.910 ( -0.000 -0.291 0.000) 0.291 9.916 ( -0.000 -0.639 0.000) 0.639 9.984 ( 0.000 0.473 -0.000) 0.473 9.992 ( -0.000 -0.448 0.000) 0.448 10.161 ( 0.000 0.281 -0.000) 0.281 10.178 ( -0.000 -1.292 0.000) 1.292 ======================= Grid point 54 (18/18) ======================= q-point: ( 0.50 0.50 -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 2.00e-05 2.00e-05 6.61e-05 6.61e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( -0.000 -0.000 0.000) 0.000 0.598 ( -0.000 -0.000 0.000) 0.000 0.674 ( -0.000 0.000 0.000) 0.000 0.674 ( -0.000 0.000 0.000) 0.000 0.949 ( -0.000 0.000 0.000) 0.000 0.949 ( 0.000 0.000 0.000) 0.000 0.952 ( -0.000 0.000 0.000) 0.000 0.952 ( -0.000 0.000 0.000) 0.000 0.982 ( -0.000 -0.000 0.000) 0.000 0.982 ( -0.000 -0.000 0.000) 0.000 1.059 ( -0.000 0.000 0.000) 0.000 1.059 ( 0.000 0.000 0.000) 0.000 1.068 ( -0.000 0.000 0.000) 0.000 1.068 ( 0.000 0.000 0.000) 0.000 1.103 ( -0.000 -0.000 0.000) 0.000 1.103 ( -0.000 -0.000 0.000) 0.000 1.212 ( -0.000 -0.000 0.000) 0.000 1.212 ( -0.000 -0.000 0.000) 0.000 1.287 ( -0.000 0.000 0.000) 0.000 1.287 ( 0.000 0.000 0.000) 0.000 1.288 ( -0.000 -0.000 0.000) 0.000 1.288 ( -0.000 -0.000 0.000) 0.000 1.378 ( -0.000 -0.000 0.000) 0.000 1.378 ( -0.000 -0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.400 ( -0.000 0.000 0.000) 0.000 1.400 ( 0.000 0.000 0.000) 0.000 1.501 ( -0.000 0.000 0.000) 0.000 1.501 ( 0.000 0.000 0.000) 0.000 1.543 ( -0.000 -0.000 0.000) 0.000 1.543 ( -0.000 -0.000 0.000) 0.000 1.605 ( -0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.701 ( -0.000 0.000 0.000) 0.000 1.701 ( -0.000 0.000 0.000) 0.000 1.823 ( -0.000 0.000 0.000) 0.000 1.823 ( -0.000 0.000 0.000) 0.000 1.827 ( -0.000 0.000 0.000) 0.000 1.827 ( 0.000 0.000 0.000) 0.000 1.965 ( -0.000 0.000 0.000) 0.000 1.965 ( 0.000 0.000 0.000) 0.000 2.119 ( -0.000 0.000 0.000) 0.000 2.119 ( 0.000 0.000 0.000) 0.000 2.334 ( -0.000 0.000 0.000) 0.000 2.334 ( -0.000 0.000 0.000) 0.000 2.588 ( -0.000 0.000 0.000) 0.000 2.588 ( -0.000 0.000 0.000) 0.000 3.018 ( -0.000 0.000 0.000) 0.000 3.018 ( 0.000 0.000 0.000) 0.000 3.041 ( -0.000 0.000 0.000) 0.000 3.041 ( -0.000 0.000 0.000) 0.000 3.071 ( -0.000 0.000 0.000) 0.000 3.071 ( -0.000 0.000 0.000) 0.000 3.231 ( -0.000 0.000 0.000) 0.000 3.231 ( -0.000 0.000 0.000) 0.000 3.238 ( -0.000 0.000 0.000) 0.000 3.238 ( -0.000 0.000 0.000) 0.000 3.375 ( -0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.639 ( -0.000 0.000 0.000) 0.000 3.639 ( -0.000 0.000 0.000) 0.000 3.779 ( -0.000 0.000 0.000) 0.000 3.779 ( 0.000 0.000 0.000) 0.000 3.908 ( -0.000 0.000 0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 3.936 ( -0.000 0.000 0.000) 0.000 3.936 ( -0.000 0.000 0.000) 0.000 3.986 ( 0.000 0.000 0.000) 0.000 3.986 ( 0.000 0.000 0.000) 0.000 4.207 ( -0.000 0.000 0.000) 0.000 4.207 ( -0.000 0.000 0.000) 0.000 4.701 ( -0.000 -0.000 0.000) 0.000 4.701 ( 0.000 0.000 0.000) 0.000 4.741 ( -0.000 0.000 0.000) 0.000 4.741 ( -0.000 0.000 0.000) 0.000 4.773 ( -0.000 -0.000 0.000) 0.000 4.773 ( 0.000 -0.000 0.000) 0.000 4.799 ( -0.000 0.000 0.000) 0.000 4.799 ( -0.000 0.000 0.000) 0.000 4.995 ( -0.000 -0.000 0.000) 0.000 4.995 ( -0.000 -0.000 0.000) 0.000 5.030 ( -0.000 -0.000 0.000) 0.000 5.030 ( -0.000 -0.000 0.000) 0.000 5.124 ( -0.000 0.000 0.000) 0.000 5.124 ( 0.000 0.000 0.000) 0.000 5.444 ( -0.000 0.000 0.000) 0.000 5.444 ( 0.000 -0.000 0.000) 0.000 6.441 ( -0.000 -0.000 0.000) 0.000 6.441 ( -0.000 -0.000 0.000) 0.000 6.465 ( -0.000 0.000 0.000) 0.000 6.465 ( -0.000 0.000 0.000) 0.000 6.752 ( -0.000 -0.000 0.000) 0.000 6.752 ( 0.000 0.000 0.000) 0.000 7.106 ( -0.000 0.000 0.000) 0.000 7.106 ( 0.000 0.000 0.000) 0.000 8.312 ( -0.000 -0.000 0.000) 0.000 8.312 ( 0.000 -0.000 0.000) 0.000 8.506 ( -0.000 0.000 0.000) 0.000 8.506 ( 0.000 -0.000 0.000) 0.000 9.260 ( -0.000 0.000 0.000) 0.000 9.260 ( 0.000 0.000 0.000) 0.000 9.908 ( -0.000 0.000 0.000) 0.000 9.908 ( -0.000 0.000 0.000) 0.000 9.989 ( -0.000 0.000 0.000) 0.000 9.989 ( -0.000 0.000 0.000) 0.000 10.162 ( -0.000 0.000 0.000) 0.000 10.162 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/10800 10.0 4.940 4.940 4.822 0.000 0.000 0.000 3/10800 20.0 1.393 1.393 1.211 0.000 0.000 0.000 3/10800 30.0 0.797 0.797 0.664 0.000 0.000 0.000 3/10800 40.0 0.560 0.560 0.459 0.000 0.000 0.000 3/10800 50.0 0.434 0.434 0.353 0.000 0.000 0.000 3/10800 60.0 0.356 0.356 0.288 0.000 0.000 0.000 3/10800 70.0 0.303 0.303 0.245 0.000 0.000 0.000 3/10800 80.0 0.264 0.264 0.213 0.000 0.000 0.000 3/10800 90.0 0.234 0.234 0.189 0.000 0.000 0.000 3/10800 100.0 0.211 0.211 0.170 0.000 0.000 0.000 3/10800 110.0 0.192 0.192 0.155 0.000 0.000 0.000 3/10800 120.0 0.176 0.176 0.142 0.000 0.000 0.000 3/10800 130.0 0.163 0.163 0.131 0.000 0.000 0.000 3/10800 140.0 0.152 0.152 0.122 0.000 0.000 0.000 3/10800 150.0 0.142 0.142 0.114 0.000 0.000 0.000 3/10800 160.0 0.133 0.133 0.107 0.000 0.000 0.000 3/10800 170.0 0.126 0.126 0.101 0.000 0.000 0.000 3/10800 180.0 0.119 0.119 0.095 0.000 0.000 0.000 3/10800 190.0 0.113 0.113 0.091 0.000 0.000 0.000 3/10800 200.0 0.107 0.107 0.086 0.000 0.000 0.000 3/10800 210.0 0.102 0.102 0.082 0.000 0.000 0.000 3/10800 220.0 0.098 0.098 0.078 0.000 0.000 0.000 3/10800 230.0 0.094 0.094 0.075 0.000 0.000 0.000 3/10800 240.0 0.090 0.090 0.072 0.000 0.000 0.000 3/10800 250.0 0.086 0.086 0.069 0.000 0.000 0.000 3/10800 260.0 0.083 0.083 0.067 0.000 0.000 0.000 3/10800 270.0 0.080 0.080 0.064 0.000 0.000 0.000 3/10800 280.0 0.077 0.077 0.062 0.000 0.000 0.000 3/10800 290.0 0.075 0.075 0.060 0.000 0.000 0.000 3/10800 300.0 0.072 0.072 0.058 0.000 0.000 0.000 3/10800 310.0 0.070 0.070 0.056 0.000 0.000 0.000 3/10800 320.0 0.068 0.068 0.054 0.000 0.000 0.000 3/10800 330.0 0.066 0.066 0.053 0.000 0.000 0.000 3/10800 340.0 0.064 0.064 0.051 0.000 0.000 0.000 3/10800 350.0 0.062 0.062 0.050 0.000 0.000 0.000 3/10800 360.0 0.060 0.060 0.048 0.000 0.000 0.000 3/10800 370.0 0.059 0.059 0.047 0.000 0.000 0.000 3/10800 380.0 0.057 0.057 0.046 0.000 0.000 0.000 3/10800 390.0 0.056 0.056 0.045 0.000 0.000 0.000 3/10800 400.0 0.055 0.055 0.044 0.000 0.000 0.000 3/10800 410.0 0.053 0.053 0.043 0.000 0.000 0.000 3/10800 420.0 0.052 0.052 0.042 0.000 0.000 0.000 3/10800 430.0 0.051 0.051 0.041 0.000 0.000 0.000 3/10800 440.0 0.050 0.050 0.040 0.000 0.000 0.000 3/10800 450.0 0.049 0.049 0.039 0.000 0.000 0.000 3/10800 460.0 0.048 0.048 0.038 0.000 0.000 0.000 3/10800 470.0 0.047 0.047 0.037 0.000 0.000 0.000 3/10800 480.0 0.046 0.046 0.037 0.000 0.000 0.000 3/10800 490.0 0.045 0.045 0.036 0.000 0.000 0.000 3/10800 500.0 0.044 0.044 0.035 0.000 0.000 0.000 3/10800 510.0 0.043 0.043 0.034 0.000 0.000 0.000 3/10800 520.0 0.042 0.042 0.034 0.000 0.000 0.000 3/10800 530.0 0.041 0.041 0.033 0.000 0.000 0.000 3/10800 540.0 0.041 0.041 0.033 0.000 0.000 0.000 3/10800 550.0 0.040 0.040 0.032 0.000 0.000 0.000 3/10800 560.0 0.039 0.039 0.031 0.000 0.000 0.000 3/10800 570.0 0.039 0.039 0.031 0.000 0.000 0.000 3/10800 580.0 0.038 0.038 0.030 0.000 0.000 0.000 3/10800 590.0 0.037 0.037 0.030 0.000 0.000 0.000 3/10800 600.0 0.037 0.037 0.029 0.000 0.000 0.000 3/10800 610.0 0.036 0.036 0.029 0.000 0.000 0.000 3/10800 620.0 0.035 0.035 0.028 0.000 0.000 0.000 3/10800 630.0 0.035 0.035 0.028 0.000 0.000 0.000 3/10800 640.0 0.034 0.034 0.028 0.000 0.000 0.000 3/10800 650.0 0.034 0.034 0.027 0.000 0.000 0.000 3/10800 660.0 0.033 0.033 0.027 0.000 0.000 0.000 3/10800 670.0 0.033 0.033 0.026 0.000 0.000 0.000 3/10800 680.0 0.032 0.032 0.026 0.000 0.000 0.000 3/10800 690.0 0.032 0.032 0.026 0.000 0.000 0.000 3/10800 700.0 0.031 0.031 0.025 0.000 0.000 0.000 3/10800 710.0 0.031 0.031 0.025 0.000 0.000 0.000 3/10800 720.0 0.031 0.031 0.025 0.000 0.000 0.000 3/10800 730.0 0.030 0.030 0.024 0.000 0.000 0.000 3/10800 740.0 0.030 0.030 0.024 0.000 0.000 0.000 3/10800 750.0 0.029 0.029 0.024 0.000 0.000 0.000 3/10800 760.0 0.029 0.029 0.023 0.000 0.000 0.000 3/10800 770.0 0.029 0.029 0.023 0.000 0.000 0.000 3/10800 780.0 0.028 0.028 0.023 0.000 0.000 0.000 3/10800 790.0 0.028 0.028 0.022 0.000 0.000 0.000 3/10800 800.0 0.028 0.028 0.022 0.000 0.000 0.000 3/10800 810.0 0.027 0.027 0.022 0.000 0.000 0.000 3/10800 820.0 0.027 0.027 0.022 0.000 0.000 0.000 3/10800 830.0 0.027 0.027 0.021 0.000 0.000 0.000 3/10800 840.0 0.026 0.026 0.021 0.000 0.000 0.000 3/10800 850.0 0.026 0.026 0.021 0.000 0.000 0.000 3/10800 860.0 0.026 0.026 0.021 0.000 0.000 0.000 3/10800 870.0 0.025 0.025 0.020 0.000 0.000 0.000 3/10800 880.0 0.025 0.025 0.020 0.000 0.000 0.000 3/10800 890.0 0.025 0.025 0.020 0.000 0.000 0.000 3/10800 900.0 0.025 0.025 0.020 0.000 0.000 0.000 3/10800 910.0 0.024 0.024 0.019 0.000 0.000 0.000 3/10800 920.0 0.024 0.024 0.019 0.000 0.000 0.000 3/10800 930.0 0.024 0.024 0.019 0.000 0.000 0.000 3/10800 940.0 0.024 0.024 0.019 0.000 0.000 0.000 3/10800 950.0 0.023 0.023 0.019 0.000 0.000 0.000 3/10800 960.0 0.023 0.023 0.018 0.000 0.000 0.000 3/10800 970.0 0.023 0.023 0.018 0.000 0.000 0.000 3/10800 980.0 0.023 0.023 0.018 0.000 0.000 0.000 3/10800 990.0 0.022 0.022 0.018 0.000 0.000 0.000 3/10800 1000.0 0.022 0.022 0.018 0.000 0.000 0.000 3/10800 Thermal conductivity related properties were written into "kappa-m1520.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:20:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|