----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:21:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.015778090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.584070740000005 0.000000000000000 c 0.000000000000000 0.000000000000000 18.243237340000004 Atomic positions (fractional): *1 Cs 0.90811708145298 0.10380910029558 0.59536865238003 132.905 *2 Cs 0.92899967672428 0.31020247208358 0.35722701657849 132.905 3 Cs 0.90811708145298 0.39619089970442 0.09536865238003 132.905 4 Cs 0.40811708145298 0.39619089970442 0.40463134761997 132.905 5 Cs 0.59188291854702 0.60380910029558 0.59536865238003 132.905 6 Cs 0.42899967672428 0.18979752791642 0.64277298342151 132.905 7 Cs 0.42899967672428 0.31020247208358 0.14277298342151 132.905 *8 Cs 0.07723722857186 0.42744789886697 0.68312138578213 132.905 9 Cs 0.57723722857186 0.42744789886697 0.81687861421787 132.905 10 Cs 0.09188291854702 0.89619089970442 0.40463134761997 132.905 11 Cs 0.57723722857186 0.07255210113303 0.31687861421787 132.905 12 Cs 0.92276277142814 0.92744789886697 0.81687861421787 132.905 13 Cs 0.07100032327572 0.81020247208358 0.14277298342151 132.905 14 Cs 0.07723722857186 0.07255210113303 0.18312138578213 132.905 15 Cs 0.42276277142814 0.92744789886697 0.68312138578213 132.905 16 Cs 0.07100032327572 0.68979752791642 0.64277298342151 132.905 17 Cs 0.57100032327572 0.81020247208358 0.35722701657849 132.905 18 Cs 0.59188291854702 0.89619089970442 0.09536865238003 132.905 19 Cs 0.09188291854702 0.60380910029558 0.90463134761997 132.905 20 Cs 0.92899967672428 0.18979752791642 0.85722701657849 132.905 21 Cs 0.57100032327572 0.68979752791642 0.85722701657849 132.905 22 Cs 0.42276277142814 0.57255210113303 0.18312138578213 132.905 23 Cs 0.40811708145298 0.10380910029558 0.90463134761997 132.905 24 Cs 0.92276277142814 0.57255210113303 0.31687861421787 132.905 *25 Hg 0.81322126904622 0.84493209183889 0.56463705906952 200.590 26 Hg 0.81322126904622 0.65506790816111 0.06463705906952 200.590 27 Hg 0.68677873095378 0.15506790816111 0.06463705906952 200.590 28 Hg 0.68677873095378 0.34493209183889 0.56463705906952 200.590 29 Hg 0.18677873095378 0.15506790816111 0.43536294093048 200.590 30 Hg 0.31322126904622 0.65506790816111 0.43536294093048 200.590 31 Hg 0.18677873095378 0.34493209183889 0.93536294093048 200.590 32 Hg 0.31322126904622 0.84493209183889 0.93536294093048 200.590 *33 I 0.32949663020862 0.57157939345456 0.74855436688956 126.904 *34 I 0.34070736045526 0.45327648217754 0.99423908430399 126.904 *35 I 0.36796692716325 0.76973955700403 0.53123124778780 126.904 *36 I 0.44639140096855 0.40718382459861 0.61415979844862 126.904 37 I 0.63203307283675 0.26973955700403 0.96876875221220 126.904 38 I 0.34070736045526 0.04672351782246 0.49423908430399 126.904 39 I 0.86796692716325 0.76973955700403 0.96876875221220 126.904 40 I 0.67050336979138 0.07157939345456 0.75144563311044 126.904 41 I 0.44639140096855 0.09281617540139 0.11415979844862 126.904 42 I 0.17050336979138 0.42842060654544 0.24855436688956 126.904 43 I 0.65929263954474 0.95327648217754 0.50576091569601 126.904 44 I 0.86796692716325 0.73026044299597 0.46876875221220 126.904 45 I 0.65929263954474 0.54672351782246 0.00576091569601 126.904 46 I 0.94639140096855 0.40718382459861 0.88584020155138 126.904 47 I 0.13203307283675 0.23026044299597 0.03123124778780 126.904 48 I 0.36796692716325 0.73026044299597 0.03123124778780 126.904 49 I 0.84070736045526 0.04672351782246 0.00576091569601 126.904 50 I 0.05360859903145 0.59281617540139 0.11415979844862 126.904 *51 I 0.79048608007601 0.28686139773167 0.69511763629427 126.904 52 I 0.13203307283675 0.26973955700403 0.53123124778780 126.904 53 I 0.82949663020862 0.57157939345456 0.75144563311044 126.904 54 I 0.94639140096855 0.09281617540139 0.38584020155138 126.904 55 I 0.67050336979138 0.42842060654544 0.25144563311044 126.904 56 I 0.79048608007601 0.21313860226833 0.19511763629427 126.904 57 I 0.20951391992399 0.78686139773167 0.80488236370573 126.904 58 I 0.15929263954474 0.95327648217754 0.99423908430399 126.904 59 I 0.05360859903145 0.90718382459861 0.61415979844862 126.904 60 I 0.15929263954474 0.54672351782246 0.49423908430399 126.904 61 I 0.29048608007601 0.28686139773167 0.80488236370573 126.904 62 I 0.29048608007601 0.21313860226833 0.30488236370573 126.904 63 I 0.84070736045526 0.45327648217754 0.50576091569601 126.904 64 I 0.32949663020862 0.92842060654544 0.24855436688956 126.904 65 I 0.63203307283675 0.23026044299597 0.46876875221220 126.904 66 I 0.82949663020862 0.92842060654544 0.25144563311044 126.904 67 I 0.55360859903145 0.90718382459861 0.88584020155138 126.904 68 I 0.17050336979138 0.07157939345456 0.74855436688956 126.904 69 I 0.55360859903145 0.59281617540139 0.38584020155138 126.904 70 I 0.70951391992399 0.78686139773167 0.69511763629427 126.904 71 I 0.20951391992399 0.71313860226833 0.30488236370573 126.904 72 I 0.70951391992399 0.71313860226833 0.19511763629427 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.015778090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.584070740000005 0.000000000000000 c 0.000000000000000 0.000000000000000 18.243237340000004 Atomic positions (fractional): *1 Cs 0.90811708145298 0.10380910029558 0.59536865238003 132.905 > 1 *2 Cs 0.92899967672428 0.31020247208358 0.35722701657849 132.905 > 2 3 Cs 0.90811708145298 0.39619089970442 0.09536865238003 132.905 > 3 4 Cs 0.40811708145298 0.39619089970442 0.40463134761997 132.905 > 4 5 Cs 0.59188291854702 0.60380910029558 0.59536865238003 132.905 > 5 6 Cs 0.42899967672428 0.18979752791642 0.64277298342151 132.905 > 6 7 Cs 0.42899967672428 0.31020247208358 0.14277298342151 132.905 > 7 *8 Cs 0.07723722857186 0.42744789886697 0.68312138578213 132.905 > 8 9 Cs 0.57723722857186 0.42744789886697 0.81687861421787 132.905 > 9 10 Cs 0.09188291854702 0.89619089970442 0.40463134761997 132.905 > 10 11 Cs 0.57723722857186 0.07255210113303 0.31687861421787 132.905 > 11 12 Cs 0.92276277142814 0.92744789886697 0.81687861421787 132.905 > 12 13 Cs 0.07100032327572 0.81020247208358 0.14277298342151 132.905 > 13 14 Cs 0.07723722857186 0.07255210113303 0.18312138578213 132.905 > 14 15 Cs 0.42276277142814 0.92744789886697 0.68312138578213 132.905 > 15 16 Cs 0.07100032327572 0.68979752791642 0.64277298342151 132.905 > 16 17 Cs 0.57100032327572 0.81020247208358 0.35722701657849 132.905 > 17 18 Cs 0.59188291854702 0.89619089970442 0.09536865238003 132.905 > 18 19 Cs 0.09188291854702 0.60380910029558 0.90463134761997 132.905 > 19 20 Cs 0.92899967672428 0.18979752791642 0.85722701657849 132.905 > 20 21 Cs 0.57100032327572 0.68979752791642 0.85722701657849 132.905 > 21 22 Cs 0.42276277142814 0.57255210113303 0.18312138578213 132.905 > 22 23 Cs 0.40811708145298 0.10380910029558 0.90463134761997 132.905 > 23 24 Cs 0.92276277142814 0.57255210113303 0.31687861421787 132.905 > 24 *25 Hg 0.81322126904622 0.84493209183889 0.56463705906952 200.590 > 25 26 Hg 0.81322126904622 0.65506790816111 0.06463705906952 200.590 > 26 27 Hg 0.68677873095378 0.15506790816111 0.06463705906952 200.590 > 27 28 Hg 0.68677873095378 0.34493209183889 0.56463705906952 200.590 > 28 29 Hg 0.18677873095378 0.15506790816111 0.43536294093048 200.590 > 29 30 Hg 0.31322126904622 0.65506790816111 0.43536294093048 200.590 > 30 31 Hg 0.18677873095378 0.34493209183889 0.93536294093048 200.590 > 31 32 Hg 0.31322126904622 0.84493209183889 0.93536294093048 200.590 > 32 *33 I 0.32949663020862 0.57157939345456 0.74855436688956 126.904 > 33 *34 I 0.34070736045526 0.45327648217754 0.99423908430399 126.904 > 34 *35 I 0.36796692716325 0.76973955700403 0.53123124778780 126.904 > 35 *36 I 0.44639140096855 0.40718382459861 0.61415979844862 126.904 > 36 37 I 0.63203307283675 0.26973955700403 0.96876875221220 126.904 > 37 38 I 0.34070736045526 0.04672351782246 0.49423908430399 126.904 > 38 39 I 0.86796692716325 0.76973955700403 0.96876875221220 126.904 > 39 40 I 0.67050336979138 0.07157939345456 0.75144563311044 126.904 > 40 41 I 0.44639140096855 0.09281617540139 0.11415979844862 126.904 > 41 42 I 0.17050336979138 0.42842060654544 0.24855436688956 126.904 > 42 43 I 0.65929263954474 0.95327648217754 0.50576091569601 126.904 > 43 44 I 0.86796692716325 0.73026044299597 0.46876875221220 126.904 > 44 45 I 0.65929263954474 0.54672351782246 0.00576091569601 126.904 > 45 46 I 0.94639140096855 0.40718382459861 0.88584020155138 126.904 > 46 47 I 0.13203307283675 0.23026044299597 0.03123124778780 126.904 > 47 48 I 0.36796692716325 0.73026044299597 0.03123124778780 126.904 > 48 49 I 0.84070736045526 0.04672351782246 0.00576091569601 126.904 > 49 50 I 0.05360859903145 0.59281617540139 0.11415979844862 126.904 > 50 *51 I 0.79048608007601 0.28686139773167 0.69511763629427 126.904 > 51 52 I 0.13203307283675 0.26973955700403 0.53123124778780 126.904 > 52 53 I 0.82949663020862 0.57157939345456 0.75144563311044 126.904 > 53 54 I 0.94639140096855 0.09281617540139 0.38584020155138 126.904 > 54 55 I 0.67050336979138 0.42842060654544 0.25144563311044 126.904 > 55 56 I 0.79048608007601 0.21313860226833 0.19511763629427 126.904 > 56 57 I 0.20951391992399 0.78686139773167 0.80488236370573 126.904 > 57 58 I 0.15929263954474 0.95327648217754 0.99423908430399 126.904 > 58 59 I 0.05360859903145 0.90718382459861 0.61415979844862 126.904 > 59 60 I 0.15929263954474 0.54672351782246 0.49423908430399 126.904 > 60 61 I 0.29048608007601 0.28686139773167 0.80488236370573 126.904 > 61 62 I 0.29048608007601 0.21313860226833 0.30488236370573 126.904 > 62 63 I 0.84070736045526 0.45327648217754 0.50576091569601 126.904 > 63 64 I 0.32949663020862 0.92842060654544 0.24855436688956 126.904 > 64 65 I 0.63203307283675 0.23026044299597 0.46876875221220 126.904 > 65 66 I 0.82949663020862 0.92842060654544 0.25144563311044 126.904 > 66 67 I 0.55360859903145 0.90718382459861 0.88584020155138 126.904 > 67 68 I 0.17050336979138 0.07157939345456 0.74855436688956 126.904 > 68 69 I 0.55360859903145 0.59281617540139 0.38584020155138 126.904 > 69 70 I 0.70951391992399 0.78686139773167 0.69511763629427 126.904 > 70 71 I 0.20951391992399 0.71313860226833 0.30488236370573 126.904 > 71 72 I 0.70951391992399 0.71313860226833 0.19511763629427 126.904 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 20.031556179999999 0.000000000000000 0.000000000000000 b 0.000000000000000 18.584070740000005 0.000000000000000 c 0.000000000000000 0.000000000000000 18.243237340000004 Atomic positions (fractional): *1 Cs 0.45405854072649 0.10380910029558 0.59536865238003 132.905 > 1 2 Cs 0.95405854072649 0.10380910029558 0.59536865238003 132.905 > 1 *3 Cs 0.46449983836214 0.31020247208358 0.35722701657849 132.905 > 2 4 Cs 0.96449983836214 0.31020247208358 0.35722701657849 132.905 > 2 5 Cs 0.45405854072649 0.39619089970442 0.09536865238003 132.905 > 3 6 Cs 0.95405854072649 0.39619089970442 0.09536865238003 132.905 > 3 7 Cs 0.20405854072649 0.39619089970442 0.40463134761997 132.905 > 4 8 Cs 0.70405854072649 0.39619089970442 0.40463134761997 132.905 > 4 9 Cs 0.29594145927351 0.60380910029558 0.59536865238003 132.905 > 5 10 Cs 0.79594145927351 0.60380910029558 0.59536865238003 132.905 > 5 11 Cs 0.21449983836214 0.18979752791642 0.64277298342151 132.905 > 6 12 Cs 0.71449983836214 0.18979752791642 0.64277298342151 132.905 > 6 13 Cs 0.21449983836214 0.31020247208358 0.14277298342151 132.905 > 7 14 Cs 0.71449983836214 0.31020247208358 0.14277298342151 132.905 > 7 *15 Cs 0.03861861428593 0.42744789886697 0.68312138578213 132.905 > 8 16 Cs 0.53861861428593 0.42744789886697 0.68312138578213 132.905 > 8 17 Cs 0.28861861428593 0.42744789886697 0.81687861421787 132.905 > 9 18 Cs 0.78861861428593 0.42744789886697 0.81687861421787 132.905 > 9 19 Cs 0.04594145927351 0.89619089970442 0.40463134761997 132.905 > 10 20 Cs 0.54594145927351 0.89619089970442 0.40463134761997 132.905 > 10 21 Cs 0.28861861428593 0.07255210113303 0.31687861421787 132.905 > 11 22 Cs 0.78861861428593 0.07255210113303 0.31687861421787 132.905 > 11 23 Cs 0.46138138571407 0.92744789886697 0.81687861421787 132.905 > 12 24 Cs 0.96138138571407 0.92744789886697 0.81687861421787 132.905 > 12 25 Cs 0.03550016163786 0.81020247208358 0.14277298342151 132.905 > 13 26 Cs 0.53550016163786 0.81020247208358 0.14277298342151 132.905 > 13 27 Cs 0.03861861428593 0.07255210113303 0.18312138578213 132.905 > 14 28 Cs 0.53861861428593 0.07255210113303 0.18312138578213 132.905 > 14 29 Cs 0.21138138571407 0.92744789886697 0.68312138578213 132.905 > 15 30 Cs 0.71138138571407 0.92744789886697 0.68312138578213 132.905 > 15 31 Cs 0.03550016163786 0.68979752791642 0.64277298342151 132.905 > 16 32 Cs 0.53550016163786 0.68979752791642 0.64277298342151 132.905 > 16 33 Cs 0.28550016163786 0.81020247208358 0.35722701657849 132.905 > 17 34 Cs 0.78550016163786 0.81020247208358 0.35722701657849 132.905 > 17 35 Cs 0.29594145927351 0.89619089970442 0.09536865238003 132.905 > 18 36 Cs 0.79594145927351 0.89619089970442 0.09536865238003 132.905 > 18 37 Cs 0.04594145927351 0.60380910029558 0.90463134761997 132.905 > 19 38 Cs 0.54594145927351 0.60380910029558 0.90463134761997 132.905 > 19 39 Cs 0.46449983836214 0.18979752791642 0.85722701657849 132.905 > 20 40 Cs 0.96449983836214 0.18979752791642 0.85722701657849 132.905 > 20 41 Cs 0.28550016163786 0.68979752791642 0.85722701657849 132.905 > 21 42 Cs 0.78550016163786 0.68979752791642 0.85722701657849 132.905 > 21 43 Cs 0.21138138571407 0.57255210113303 0.18312138578213 132.905 > 22 44 Cs 0.71138138571407 0.57255210113303 0.18312138578213 132.905 > 22 45 Cs 0.20405854072649 0.10380910029558 0.90463134761997 132.905 > 23 46 Cs 0.70405854072649 0.10380910029558 0.90463134761997 132.905 > 23 47 Cs 0.46138138571407 0.57255210113303 0.31687861421787 132.905 > 24 48 Cs 0.96138138571407 0.57255210113303 0.31687861421787 132.905 > 24 *49 Hg 0.40661063452311 0.84493209183889 0.56463705906952 200.590 > 25 50 Hg 0.90661063452311 0.84493209183889 0.56463705906952 200.590 > 25 51 Hg 0.40661063452311 0.65506790816111 0.06463705906952 200.590 > 26 52 Hg 0.90661063452311 0.65506790816111 0.06463705906952 200.590 > 26 53 Hg 0.34338936547689 0.15506790816111 0.06463705906952 200.590 > 27 54 Hg 0.84338936547689 0.15506790816111 0.06463705906952 200.590 > 27 55 Hg 0.34338936547689 0.34493209183889 0.56463705906952 200.590 > 28 56 Hg 0.84338936547689 0.34493209183889 0.56463705906952 200.590 > 28 57 Hg 0.09338936547689 0.15506790816111 0.43536294093048 200.590 > 29 58 Hg 0.59338936547689 0.15506790816111 0.43536294093048 200.590 > 29 59 Hg 0.15661063452311 0.65506790816111 0.43536294093048 200.590 > 30 60 Hg 0.65661063452311 0.65506790816111 0.43536294093048 200.590 > 30 61 Hg 0.09338936547689 0.34493209183889 0.93536294093048 200.590 > 31 62 Hg 0.59338936547689 0.34493209183889 0.93536294093048 200.590 > 31 63 Hg 0.15661063452311 0.84493209183889 0.93536294093048 200.590 > 32 64 Hg 0.65661063452311 0.84493209183889 0.93536294093048 200.590 > 32 *65 I 0.16474831510431 0.57157939345456 0.74855436688956 126.904 > 33 66 I 0.66474831510431 0.57157939345456 0.74855436688956 126.904 > 33 *67 I 0.17035368022763 0.45327648217754 0.99423908430399 126.904 > 34 68 I 0.67035368022763 0.45327648217754 0.99423908430399 126.904 > 34 *69 I 0.18398346358162 0.76973955700403 0.53123124778780 126.904 > 35 70 I 0.68398346358162 0.76973955700403 0.53123124778780 126.904 > 35 *71 I 0.22319570048427 0.40718382459861 0.61415979844862 126.904 > 36 72 I 0.72319570048427 0.40718382459861 0.61415979844862 126.904 > 36 73 I 0.31601653641838 0.26973955700403 0.96876875221220 126.904 > 37 74 I 0.81601653641838 0.26973955700403 0.96876875221220 126.904 > 37 75 I 0.17035368022763 0.04672351782246 0.49423908430399 126.904 > 38 76 I 0.67035368022763 0.04672351782246 0.49423908430399 126.904 > 38 77 I 0.43398346358162 0.76973955700403 0.96876875221220 126.904 > 39 78 I 0.93398346358162 0.76973955700403 0.96876875221220 126.904 > 39 79 I 0.33525168489569 0.07157939345456 0.75144563311044 126.904 > 40 80 I 0.83525168489569 0.07157939345456 0.75144563311044 126.904 > 40 81 I 0.22319570048427 0.09281617540139 0.11415979844862 126.904 > 41 82 I 0.72319570048427 0.09281617540139 0.11415979844862 126.904 > 41 83 I 0.08525168489569 0.42842060654544 0.24855436688956 126.904 > 42 84 I 0.58525168489569 0.42842060654544 0.24855436688956 126.904 > 42 85 I 0.32964631977237 0.95327648217754 0.50576091569601 126.904 > 43 86 I 0.82964631977237 0.95327648217754 0.50576091569601 126.904 > 43 87 I 0.43398346358162 0.73026044299597 0.46876875221220 126.904 > 44 88 I 0.93398346358162 0.73026044299597 0.46876875221220 126.904 > 44 89 I 0.32964631977237 0.54672351782246 0.00576091569601 126.904 > 45 90 I 0.82964631977237 0.54672351782246 0.00576091569601 126.904 > 45 91 I 0.47319570048427 0.40718382459861 0.88584020155138 126.904 > 46 92 I 0.97319570048427 0.40718382459861 0.88584020155138 126.904 > 46 93 I 0.06601653641838 0.23026044299597 0.03123124778780 126.904 > 47 94 I 0.56601653641838 0.23026044299597 0.03123124778780 126.904 > 47 95 I 0.18398346358162 0.73026044299597 0.03123124778780 126.904 > 48 96 I 0.68398346358162 0.73026044299597 0.03123124778780 126.904 > 48 97 I 0.42035368022763 0.04672351782246 0.00576091569601 126.904 > 49 98 I 0.92035368022763 0.04672351782246 0.00576091569601 126.904 > 49 99 I 0.02680429951573 0.59281617540139 0.11415979844862 126.904 > 50 100 I 0.52680429951573 0.59281617540139 0.11415979844862 126.904 > 50 *101 I 0.39524304003801 0.28686139773167 0.69511763629427 126.904 > 51 102 I 0.89524304003801 0.28686139773167 0.69511763629427 126.904 > 51 103 I 0.06601653641838 0.26973955700403 0.53123124778780 126.904 > 52 104 I 0.56601653641838 0.26973955700403 0.53123124778780 126.904 > 52 105 I 0.41474831510431 0.57157939345456 0.75144563311044 126.904 > 53 106 I 0.91474831510431 0.57157939345456 0.75144563311044 126.904 > 53 107 I 0.47319570048427 0.09281617540139 0.38584020155138 126.904 > 54 108 I 0.97319570048427 0.09281617540139 0.38584020155138 126.904 > 54 109 I 0.33525168489569 0.42842060654544 0.25144563311044 126.904 > 55 110 I 0.83525168489569 0.42842060654544 0.25144563311044 126.904 > 55 111 I 0.39524304003801 0.21313860226833 0.19511763629427 126.904 > 56 112 I 0.89524304003801 0.21313860226833 0.19511763629427 126.904 > 56 113 I 0.10475695996199 0.78686139773167 0.80488236370573 126.904 > 57 114 I 0.60475695996199 0.78686139773167 0.80488236370573 126.904 > 57 115 I 0.07964631977237 0.95327648217754 0.99423908430399 126.904 > 58 116 I 0.57964631977237 0.95327648217754 0.99423908430399 126.904 > 58 117 I 0.02680429951573 0.90718382459861 0.61415979844862 126.904 > 59 118 I 0.52680429951573 0.90718382459861 0.61415979844862 126.904 > 59 119 I 0.07964631977237 0.54672351782246 0.49423908430399 126.904 > 60 120 I 0.57964631977237 0.54672351782246 0.49423908430399 126.904 > 60 121 I 0.14524304003801 0.28686139773167 0.80488236370573 126.904 > 61 122 I 0.64524304003801 0.28686139773167 0.80488236370573 126.904 > 61 123 I 0.14524304003801 0.21313860226833 0.30488236370573 126.904 > 62 124 I 0.64524304003801 0.21313860226833 0.30488236370573 126.904 > 62 125 I 0.42035368022763 0.45327648217754 0.50576091569601 126.904 > 63 126 I 0.92035368022763 0.45327648217754 0.50576091569601 126.904 > 63 127 I 0.16474831510431 0.92842060654544 0.24855436688956 126.904 > 64 128 I 0.66474831510431 0.92842060654544 0.24855436688956 126.904 > 64 129 I 0.31601653641838 0.23026044299597 0.46876875221220 126.904 > 65 130 I 0.81601653641838 0.23026044299597 0.46876875221220 126.904 > 65 131 I 0.41474831510431 0.92842060654544 0.25144563311044 126.904 > 66 132 I 0.91474831510431 0.92842060654544 0.25144563311044 126.904 > 66 133 I 0.27680429951573 0.90718382459861 0.88584020155138 126.904 > 67 134 I 0.77680429951573 0.90718382459861 0.88584020155138 126.904 > 67 135 I 0.08525168489569 0.07157939345456 0.74855436688956 126.904 > 68 136 I 0.58525168489569 0.07157939345456 0.74855436688956 126.904 > 68 137 I 0.27680429951573 0.59281617540139 0.38584020155138 126.904 > 69 138 I 0.77680429951573 0.59281617540139 0.38584020155138 126.904 > 69 139 I 0.35475695996199 0.78686139773167 0.69511763629427 126.904 > 70 140 I 0.85475695996199 0.78686139773167 0.69511763629427 126.904 > 70 141 I 0.10475695996199 0.71313860226833 0.30488236370573 126.904 > 71 142 I 0.60475695996199 0.71313860226833 0.30488236370573 126.904 > 71 143 I 0.35475695996199 0.71313860226833 0.19511763629427 126.904 > 72 144 I 0.85475695996199 0.71313860226833 0.19511763629427 126.904 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8835684 0.0000000 0.0000000 0.0000000 3.8891185 0.0000000 0.0000000 0.0000000 3.7244029 -------------------------- Born effective charges -------------------------- 1 Cs 1.2010346 0.0739947 -0.2197873 -0.0856061 1.3611083 -0.0658827 -0.1104037 -0.0978115 1.3077502 2 Cs 1.2702430 -0.1736782 0.0938912 -0.1377993 1.2590092 -0.0822223 -0.0301795 -0.0475477 1.3747026 3 Cs 1.2010346 -0.0739947 -0.2197873 0.0856061 1.3611083 0.0658827 -0.1104037 0.0978115 1.3077502 4 Cs 1.2010346 -0.0739947 0.2197873 0.0856061 1.3611083 -0.0658827 0.1104037 -0.0978115 1.3077502 5 Cs 1.2010346 -0.0739947 0.2197873 0.0856061 1.3611083 -0.0658827 0.1104037 -0.0978115 1.3077502 6 Cs 1.2702430 0.1736782 -0.0938912 0.1377993 1.2590092 -0.0822223 0.0301795 -0.0475477 1.3747026 7 Cs 1.2702430 -0.1736782 -0.0938912 -0.1377993 1.2590092 0.0822223 0.0301795 0.0475477 1.3747026 8 Cs 1.4607750 0.0515312 -0.0275463 -0.0013514 1.2842662 0.0626593 -0.0359225 0.0785864 1.4336697 9 Cs 1.4607750 0.0515312 0.0275463 -0.0013514 1.2842662 -0.0626593 0.0359225 -0.0785864 1.4336697 10 Cs 1.2010346 0.0739947 -0.2197873 -0.0856061 1.3611083 -0.0658827 -0.1104037 -0.0978115 1.3077502 11 Cs 1.4607750 -0.0515312 0.0275463 0.0013514 1.2842662 0.0626593 0.0359225 0.0785864 1.4336697 12 Cs 1.4607750 -0.0515312 -0.0275463 0.0013514 1.2842662 -0.0626593 -0.0359225 -0.0785864 1.4336697 13 Cs 1.2702430 0.1736782 0.0938912 0.1377993 1.2590092 0.0822223 -0.0301795 0.0475477 1.3747026 14 Cs 1.4607750 -0.0515312 -0.0275463 0.0013514 1.2842662 -0.0626593 -0.0359225 -0.0785864 1.4336697 15 Cs 1.4607750 -0.0515312 0.0275463 0.0013514 1.2842662 0.0626593 0.0359225 0.0785864 1.4336697 16 Cs 1.2702430 -0.1736782 0.0938912 -0.1377993 1.2590092 -0.0822223 -0.0301795 -0.0475477 1.3747026 17 Cs 1.2702430 0.1736782 -0.0938912 0.1377993 1.2590092 -0.0822223 0.0301795 -0.0475477 1.3747026 18 Cs 1.2010346 0.0739947 0.2197873 -0.0856061 1.3611083 0.0658827 0.1104037 0.0978115 1.3077502 19 Cs 1.2010346 -0.0739947 -0.2197873 0.0856061 1.3611083 0.0658827 -0.1104037 0.0978115 1.3077502 20 Cs 1.2702430 0.1736782 0.0938912 0.1377993 1.2590092 0.0822223 -0.0301795 0.0475477 1.3747026 21 Cs 1.2702430 -0.1736782 -0.0938912 -0.1377993 1.2590092 0.0822223 0.0301795 0.0475477 1.3747026 22 Cs 1.4607750 0.0515312 0.0275463 -0.0013514 1.2842662 -0.0626593 0.0359225 -0.0785864 1.4336697 23 Cs 1.2010346 0.0739947 0.2197873 -0.0856061 1.3611083 0.0658827 0.1104037 0.0978115 1.3077502 24 Cs 1.4607750 0.0515312 -0.0275463 -0.0013514 1.2842662 0.0626593 -0.0359225 0.0785864 1.4336697 25 Hg 2.0584218 -0.1469865 0.1582166 0.0080606 2.2189964 -0.1388394 0.1263047 -0.0892132 2.1149058 26 Hg 2.0584218 0.1469865 0.1582166 -0.0080606 2.2189964 0.1388394 0.1263047 0.0892132 2.1149058 27 Hg 2.0584218 -0.1469865 -0.1582166 0.0080606 2.2189964 0.1388394 -0.1263047 0.0892132 2.1149058 28 Hg 2.0584218 0.1469865 -0.1582166 -0.0080606 2.2189964 -0.1388394 -0.1263047 -0.0892132 2.1149058 29 Hg 2.0584218 -0.1469865 0.1582166 0.0080606 2.2189964 -0.1388394 0.1263047 -0.0892132 2.1149058 30 Hg 2.0584218 0.1469865 -0.1582166 -0.0080606 2.2189964 -0.1388394 -0.1263047 -0.0892132 2.1149058 31 Hg 2.0584218 0.1469865 0.1582166 -0.0080606 2.2189964 0.1388394 0.1263047 0.0892132 2.1149058 32 Hg 2.0584218 -0.1469865 -0.1582166 0.0080606 2.2189964 0.1388394 -0.1263047 0.0892132 2.1149058 33 I -1.3913203 0.1533609 0.0626006 0.0470897 -1.3112967 -0.0857136 0.0128032 -0.1140566 -1.2994378 34 I -0.9956481 -0.3438415 -0.2489483 -0.1817480 -1.3520710 -0.2951096 -0.2566402 -0.2539977 -1.0652229 35 I -0.8566185 -0.2087040 -0.0636656 -0.1592927 -1.5141426 -0.5051641 -0.0240164 -0.4131432 -1.3027824 36 I -1.6678779 0.2115586 0.2881325 0.1503343 -0.9059395 0.0287474 0.2548816 0.0109975 -0.9966056 37 I -0.8566185 0.2087040 -0.0636656 0.1592927 -1.5141426 0.5051641 -0.0240164 0.4131432 -1.3027824 38 I -0.9956481 0.3438415 -0.2489483 0.1817480 -1.3520710 0.2951096 -0.2566402 0.2539977 -1.0652229 39 I -0.8566185 -0.2087040 0.0636656 -0.1592927 -1.5141426 0.5051641 0.0240164 0.4131432 -1.3027824 40 I -1.3913203 -0.1533609 0.0626006 -0.0470897 -1.3112967 0.0857136 0.0128032 0.1140566 -1.2994378 41 I -1.6678779 -0.2115586 0.2881325 -0.1503343 -0.9059395 -0.0287474 0.2548816 -0.0109975 -0.9966056 42 I -1.3913203 0.1533609 -0.0626006 0.0470897 -1.3112967 0.0857136 -0.0128032 0.1140566 -1.2994378 43 I -0.9956481 0.3438415 -0.2489483 0.1817480 -1.3520710 0.2951096 -0.2566402 0.2539977 -1.0652229 44 I -0.8566185 0.2087040 0.0636656 0.1592927 -1.5141426 -0.5051641 0.0240164 -0.4131432 -1.3027824 45 I -0.9956481 -0.3438415 -0.2489483 -0.1817480 -1.3520710 -0.2951096 -0.2566402 -0.2539977 -1.0652229 46 I -1.6678779 0.2115586 -0.2881325 0.1503343 -0.9059395 -0.0287474 -0.2548816 -0.0109975 -0.9966056 47 I -0.8566185 -0.2087040 0.0636656 -0.1592927 -1.5141426 0.5051641 0.0240164 0.4131432 -1.3027824 48 I -0.8566185 0.2087040 -0.0636656 0.1592927 -1.5141426 0.5051641 -0.0240164 0.4131432 -1.3027824 49 I -0.9956481 0.3438415 0.2489483 0.1817480 -1.3520710 -0.2951096 0.2566402 -0.2539977 -1.0652229 50 I -1.6678779 0.2115586 -0.2881325 0.1503343 -0.9059395 -0.0287474 -0.2548816 -0.0109975 -0.9966056 51 I -1.0790096 0.1123233 -0.3698441 0.2313236 -1.0399303 0.3836134 -0.2874918 0.2975542 -1.5669795 52 I -0.8566185 0.2087040 0.0636656 0.1592927 -1.5141426 -0.5051641 0.0240164 -0.4131432 -1.3027824 53 I -1.3913203 0.1533609 -0.0626006 0.0470897 -1.3112967 0.0857136 -0.0128032 0.1140566 -1.2994378 54 I -1.6678779 -0.2115586 -0.2881325 -0.1503343 -0.9059395 0.0287474 -0.2548816 0.0109975 -0.9966056 55 I -1.3913203 0.1533609 0.0626006 0.0470897 -1.3112967 -0.0857136 0.0128032 -0.1140566 -1.2994378 56 I -1.0790096 -0.1123233 -0.3698441 -0.2313236 -1.0399303 -0.3836134 -0.2874918 -0.2975542 -1.5669795 57 I -1.0790096 -0.1123233 -0.3698441 -0.2313236 -1.0399303 -0.3836134 -0.2874918 -0.2975542 -1.5669795 58 I -0.9956481 0.3438415 0.2489483 0.1817480 -1.3520710 -0.2951096 0.2566402 -0.2539977 -1.0652229 59 I -1.6678779 -0.2115586 -0.2881325 -0.1503343 -0.9059395 0.0287474 -0.2548816 0.0109975 -0.9966056 60 I -0.9956481 -0.3438415 0.2489483 -0.1817480 -1.3520710 0.2951096 0.2566402 0.2539977 -1.0652229 61 I -1.0790096 0.1123233 0.3698441 0.2313236 -1.0399303 -0.3836134 0.2874918 -0.2975542 -1.5669795 62 I -1.0790096 -0.1123233 0.3698441 -0.2313236 -1.0399303 0.3836134 0.2874918 0.2975542 -1.5669795 63 I -0.9956481 -0.3438415 0.2489483 -0.1817480 -1.3520710 0.2951096 0.2566402 0.2539977 -1.0652229 64 I -1.3913203 -0.1533609 0.0626006 -0.0470897 -1.3112967 0.0857136 0.0128032 0.1140566 -1.2994378 65 I -0.8566185 -0.2087040 -0.0636656 -0.1592927 -1.5141426 -0.5051641 -0.0240164 -0.4131432 -1.3027824 66 I -1.3913203 -0.1533609 -0.0626006 -0.0470897 -1.3112967 -0.0857136 -0.0128032 -0.1140566 -1.2994378 67 I -1.6678779 -0.2115586 0.2881325 -0.1503343 -0.9059395 -0.0287474 0.2548816 -0.0109975 -0.9966056 68 I -1.3913203 -0.1533609 -0.0626006 -0.0470897 -1.3112967 -0.0857136 -0.0128032 -0.1140566 -1.2994378 69 I -1.6678779 0.2115586 0.2881325 0.1503343 -0.9059395 0.0287474 0.2548816 0.0109975 -0.9966056 70 I -1.0790096 -0.1123233 0.3698441 -0.2313236 -1.0399303 0.3836134 0.2874918 0.2975542 -1.5669795 71 I -1.0790096 0.1123233 -0.3698441 0.2313236 -1.0399303 0.3836134 -0.2874918 0.2975542 -1.5669795 72 I -1.0790096 0.1123233 0.3698441 0.2313236 -1.0399303 -0.3836134 0.2874918 -0.2975542 -1.5669795 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 46872/46872 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1296 / 1296 (1) 279 eigenvectors found. (1) Complementary block size: 53 (1) Compute compressed projector. (1) Use standard solver. (1) 35 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 54 (1) Compute compressed projector. (1) Use standard solver. (1) 36 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5913), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1278), data: False |-- (1296, 36), data: (1296, 54) @ (54, 36) |-- (296, 278), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 35), data: (1296, 53) @ (53, 35) |-- (296, 279), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 282), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 1120 - Time: 2.011 Solver_block: 200 / 1120 - Time: 1.790 Solver_block: 300 / 1120 - Time: 1.792 Solver_block: 400 / 1120 - Time: 1.795 Solver_block: 500 / 1120 - Time: 1.794 Solver_block: 600 / 1120 - Time: 1.801 Solver_block: 700 / 1120 - Time: 1.798 Solver_block: 800 / 1120 - Time: 1.799 Solver_block: 900 / 1120 - Time: 1.798 Solver_block: 1000 / 1120 - Time: 1.799 Solver_block: 1100 / 1120 - Time: 1.798 Solver_block: 1120 / 1120 - Time: 0.599 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 21.093 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 46872/46872 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1296 / 1296 (1) 279 eigenvectors found. (1) Complementary block size: 53 (1) Compute compressed projector. (1) Use standard solver. (1) 35 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 54 (1) Compute compressed projector. (1) Use standard solver. (1) 36 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5913), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1278), data: False |-- (1296, 36), data: (1296, 54) @ (54, 36) |-- (296, 278), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 35), data: (1296, 53) @ (53, 35) |-- (296, 279), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 282), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 234), data: True |-- (250, 232), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 21:22:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:22:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.015778090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.584070740000005 0.000000000000000 c 0.000000000000000 0.000000000000000 18.243237340000004 Atomic positions (fractional): 1 Cs 0.90811708145298 0.10380910029558 0.59536865238003 132.905 2 Cs 0.92899967672428 0.31020247208358 0.35722701657849 132.905 3 Cs 0.90811708145298 0.39619089970442 0.09536865238003 132.905 4 Cs 0.40811708145298 0.39619089970442 0.40463134761997 132.905 5 Cs 0.59188291854702 0.60380910029558 0.59536865238003 132.905 6 Cs 0.42899967672428 0.18979752791642 0.64277298342151 132.905 7 Cs 0.42899967672428 0.31020247208358 0.14277298342151 132.905 8 Cs 0.07723722857186 0.42744789886697 0.68312138578213 132.905 9 Cs 0.57723722857186 0.42744789886697 0.81687861421787 132.905 10 Cs 0.09188291854702 0.89619089970442 0.40463134761997 132.905 11 Cs 0.57723722857186 0.07255210113303 0.31687861421787 132.905 12 Cs 0.92276277142814 0.92744789886697 0.81687861421787 132.905 13 Cs 0.07100032327572 0.81020247208358 0.14277298342151 132.905 14 Cs 0.07723722857186 0.07255210113303 0.18312138578213 132.905 15 Cs 0.42276277142814 0.92744789886697 0.68312138578213 132.905 16 Cs 0.07100032327572 0.68979752791642 0.64277298342151 132.905 17 Cs 0.57100032327572 0.81020247208358 0.35722701657849 132.905 18 Cs 0.59188291854702 0.89619089970442 0.09536865238003 132.905 19 Cs 0.09188291854702 0.60380910029558 0.90463134761997 132.905 20 Cs 0.92899967672428 0.18979752791642 0.85722701657849 132.905 21 Cs 0.57100032327572 0.68979752791642 0.85722701657849 132.905 22 Cs 0.42276277142814 0.57255210113303 0.18312138578213 132.905 23 Cs 0.40811708145298 0.10380910029558 0.90463134761997 132.905 24 Cs 0.92276277142814 0.57255210113303 0.31687861421787 132.905 25 Hg 0.81322126904622 0.84493209183889 0.56463705906952 200.590 26 Hg 0.81322126904622 0.65506790816111 0.06463705906952 200.590 27 Hg 0.68677873095378 0.15506790816111 0.06463705906952 200.590 28 Hg 0.68677873095378 0.34493209183889 0.56463705906952 200.590 29 Hg 0.18677873095378 0.15506790816111 0.43536294093048 200.590 30 Hg 0.31322126904622 0.65506790816111 0.43536294093048 200.590 31 Hg 0.18677873095378 0.34493209183889 0.93536294093048 200.590 32 Hg 0.31322126904622 0.84493209183889 0.93536294093048 200.590 33 I 0.32949663020862 0.57157939345456 0.74855436688956 126.904 34 I 0.34070736045526 0.45327648217754 0.99423908430399 126.904 35 I 0.36796692716325 0.76973955700403 0.53123124778780 126.904 36 I 0.44639140096855 0.40718382459861 0.61415979844862 126.904 37 I 0.63203307283675 0.26973955700403 0.96876875221220 126.904 38 I 0.34070736045526 0.04672351782246 0.49423908430399 126.904 39 I 0.86796692716325 0.76973955700403 0.96876875221220 126.904 40 I 0.67050336979138 0.07157939345456 0.75144563311044 126.904 41 I 0.44639140096855 0.09281617540139 0.11415979844862 126.904 42 I 0.17050336979138 0.42842060654544 0.24855436688956 126.904 43 I 0.65929263954474 0.95327648217754 0.50576091569601 126.904 44 I 0.86796692716325 0.73026044299597 0.46876875221220 126.904 45 I 0.65929263954474 0.54672351782246 0.00576091569601 126.904 46 I 0.94639140096855 0.40718382459861 0.88584020155138 126.904 47 I 0.13203307283675 0.23026044299597 0.03123124778780 126.904 48 I 0.36796692716325 0.73026044299597 0.03123124778780 126.904 49 I 0.84070736045526 0.04672351782246 0.00576091569601 126.904 50 I 0.05360859903145 0.59281617540139 0.11415979844862 126.904 51 I 0.79048608007601 0.28686139773167 0.69511763629427 126.904 52 I 0.13203307283675 0.26973955700403 0.53123124778780 126.904 53 I 0.82949663020862 0.57157939345456 0.75144563311044 126.904 54 I 0.94639140096855 0.09281617540139 0.38584020155138 126.904 55 I 0.67050336979138 0.42842060654544 0.25144563311044 126.904 56 I 0.79048608007601 0.21313860226833 0.19511763629427 126.904 57 I 0.20951391992399 0.78686139773167 0.80488236370573 126.904 58 I 0.15929263954474 0.95327648217754 0.99423908430399 126.904 59 I 0.05360859903145 0.90718382459861 0.61415979844862 126.904 60 I 0.15929263954474 0.54672351782246 0.49423908430399 126.904 61 I 0.29048608007601 0.28686139773167 0.80488236370573 126.904 62 I 0.29048608007601 0.21313860226833 0.30488236370573 126.904 63 I 0.84070736045526 0.45327648217754 0.50576091569601 126.904 64 I 0.32949663020862 0.92842060654544 0.24855436688956 126.904 65 I 0.63203307283675 0.23026044299597 0.46876875221220 126.904 66 I 0.82949663020862 0.92842060654544 0.25144563311044 126.904 67 I 0.55360859903145 0.90718382459861 0.88584020155138 126.904 68 I 0.17050336979138 0.07157939345456 0.74855436688956 126.904 69 I 0.55360859903145 0.59281617540139 0.38584020155138 126.904 70 I 0.70951391992399 0.78686139773167 0.69511763629427 126.904 71 I 0.20951391992399 0.71313860226833 0.30488236370573 126.904 72 I 0.70951391992399 0.71313860226833 0.19511763629427 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.031556179999999 0.000000000000000 0.000000000000000 b 0.000000000000000 18.584070740000005 0.000000000000000 c 0.000000000000000 0.000000000000000 18.243237340000004 Atomic positions (fractional): 1 Cs 0.45405854072649 0.10380910029558 0.59536865238003 132.905 > 1 2 Cs 0.95405854072649 0.10380910029558 0.59536865238003 132.905 > 1 3 Cs 0.46449983836214 0.31020247208358 0.35722701657849 132.905 > 3 4 Cs 0.96449983836214 0.31020247208358 0.35722701657849 132.905 > 3 5 Cs 0.45405854072649 0.39619089970442 0.09536865238003 132.905 > 5 6 Cs 0.95405854072649 0.39619089970442 0.09536865238003 132.905 > 5 7 Cs 0.20405854072649 0.39619089970442 0.40463134761997 132.905 > 7 8 Cs 0.70405854072649 0.39619089970442 0.40463134761997 132.905 > 7 9 Cs 0.29594145927351 0.60380910029558 0.59536865238003 132.905 > 9 10 Cs 0.79594145927351 0.60380910029558 0.59536865238003 132.905 > 9 11 Cs 0.21449983836214 0.18979752791642 0.64277298342151 132.905 > 11 12 Cs 0.71449983836214 0.18979752791642 0.64277298342151 132.905 > 11 13 Cs 0.21449983836214 0.31020247208358 0.14277298342151 132.905 > 13 14 Cs 0.71449983836214 0.31020247208358 0.14277298342151 132.905 > 13 15 Cs 0.03861861428593 0.42744789886697 0.68312138578213 132.905 > 15 16 Cs 0.53861861428593 0.42744789886697 0.68312138578213 132.905 > 15 17 Cs 0.28861861428593 0.42744789886697 0.81687861421787 132.905 > 17 18 Cs 0.78861861428593 0.42744789886697 0.81687861421787 132.905 > 17 19 Cs 0.04594145927351 0.89619089970442 0.40463134761997 132.905 > 19 20 Cs 0.54594145927351 0.89619089970442 0.40463134761997 132.905 > 19 21 Cs 0.28861861428593 0.07255210113303 0.31687861421787 132.905 > 21 22 Cs 0.78861861428593 0.07255210113303 0.31687861421787 132.905 > 21 23 Cs 0.46138138571407 0.92744789886697 0.81687861421787 132.905 > 23 24 Cs 0.96138138571407 0.92744789886697 0.81687861421787 132.905 > 23 25 Cs 0.03550016163786 0.81020247208358 0.14277298342151 132.905 > 25 26 Cs 0.53550016163786 0.81020247208358 0.14277298342151 132.905 > 25 27 Cs 0.03861861428593 0.07255210113303 0.18312138578213 132.905 > 27 28 Cs 0.53861861428593 0.07255210113303 0.18312138578213 132.905 > 27 29 Cs 0.21138138571407 0.92744789886697 0.68312138578213 132.905 > 29 30 Cs 0.71138138571407 0.92744789886697 0.68312138578213 132.905 > 29 31 Cs 0.03550016163786 0.68979752791642 0.64277298342151 132.905 > 31 32 Cs 0.53550016163786 0.68979752791642 0.64277298342151 132.905 > 31 33 Cs 0.28550016163786 0.81020247208358 0.35722701657849 132.905 > 33 34 Cs 0.78550016163786 0.81020247208358 0.35722701657849 132.905 > 33 35 Cs 0.29594145927351 0.89619089970442 0.09536865238003 132.905 > 35 36 Cs 0.79594145927351 0.89619089970442 0.09536865238003 132.905 > 35 37 Cs 0.04594145927351 0.60380910029558 0.90463134761997 132.905 > 37 38 Cs 0.54594145927351 0.60380910029558 0.90463134761997 132.905 > 37 39 Cs 0.46449983836214 0.18979752791642 0.85722701657849 132.905 > 39 40 Cs 0.96449983836214 0.18979752791642 0.85722701657849 132.905 > 39 41 Cs 0.28550016163786 0.68979752791642 0.85722701657849 132.905 > 41 42 Cs 0.78550016163786 0.68979752791642 0.85722701657849 132.905 > 41 43 Cs 0.21138138571407 0.57255210113303 0.18312138578213 132.905 > 43 44 Cs 0.71138138571407 0.57255210113303 0.18312138578213 132.905 > 43 45 Cs 0.20405854072649 0.10380910029558 0.90463134761997 132.905 > 45 46 Cs 0.70405854072649 0.10380910029558 0.90463134761997 132.905 > 45 47 Cs 0.46138138571407 0.57255210113303 0.31687861421787 132.905 > 47 48 Cs 0.96138138571407 0.57255210113303 0.31687861421787 132.905 > 47 49 Hg 0.40661063452311 0.84493209183889 0.56463705906952 200.590 > 49 50 Hg 0.90661063452311 0.84493209183889 0.56463705906952 200.590 > 49 51 Hg 0.40661063452311 0.65506790816111 0.06463705906952 200.590 > 51 52 Hg 0.90661063452311 0.65506790816111 0.06463705906952 200.590 > 51 53 Hg 0.34338936547689 0.15506790816111 0.06463705906952 200.590 > 53 54 Hg 0.84338936547689 0.15506790816111 0.06463705906952 200.590 > 53 55 Hg 0.34338936547689 0.34493209183889 0.56463705906952 200.590 > 55 56 Hg 0.84338936547689 0.34493209183889 0.56463705906952 200.590 > 55 57 Hg 0.09338936547689 0.15506790816111 0.43536294093048 200.590 > 57 58 Hg 0.59338936547689 0.15506790816111 0.43536294093048 200.590 > 57 59 Hg 0.15661063452311 0.65506790816111 0.43536294093048 200.590 > 59 60 Hg 0.65661063452311 0.65506790816111 0.43536294093048 200.590 > 59 61 Hg 0.09338936547689 0.34493209183889 0.93536294093048 200.590 > 61 62 Hg 0.59338936547689 0.34493209183889 0.93536294093048 200.590 > 61 63 Hg 0.15661063452311 0.84493209183889 0.93536294093048 200.590 > 63 64 Hg 0.65661063452311 0.84493209183889 0.93536294093048 200.590 > 63 65 I 0.16474831510431 0.57157939345456 0.74855436688956 126.904 > 65 66 I 0.66474831510431 0.57157939345456 0.74855436688956 126.904 > 65 67 I 0.17035368022763 0.45327648217754 0.99423908430399 126.904 > 67 68 I 0.67035368022763 0.45327648217754 0.99423908430399 126.904 > 67 69 I 0.18398346358162 0.76973955700403 0.53123124778780 126.904 > 69 70 I 0.68398346358162 0.76973955700403 0.53123124778780 126.904 > 69 71 I 0.22319570048427 0.40718382459861 0.61415979844862 126.904 > 71 72 I 0.72319570048427 0.40718382459861 0.61415979844862 126.904 > 71 73 I 0.31601653641838 0.26973955700403 0.96876875221220 126.904 > 73 74 I 0.81601653641838 0.26973955700403 0.96876875221220 126.904 > 73 75 I 0.17035368022763 0.04672351782246 0.49423908430399 126.904 > 75 76 I 0.67035368022763 0.04672351782246 0.49423908430399 126.904 > 75 77 I 0.43398346358162 0.76973955700403 0.96876875221220 126.904 > 77 78 I 0.93398346358162 0.76973955700403 0.96876875221220 126.904 > 77 79 I 0.33525168489569 0.07157939345456 0.75144563311044 126.904 > 79 80 I 0.83525168489569 0.07157939345456 0.75144563311044 126.904 > 79 81 I 0.22319570048427 0.09281617540139 0.11415979844862 126.904 > 81 82 I 0.72319570048427 0.09281617540139 0.11415979844862 126.904 > 81 83 I 0.08525168489569 0.42842060654544 0.24855436688956 126.904 > 83 84 I 0.58525168489569 0.42842060654544 0.24855436688956 126.904 > 83 85 I 0.32964631977237 0.95327648217754 0.50576091569601 126.904 > 85 86 I 0.82964631977237 0.95327648217754 0.50576091569601 126.904 > 85 87 I 0.43398346358162 0.73026044299597 0.46876875221220 126.904 > 87 88 I 0.93398346358162 0.73026044299597 0.46876875221220 126.904 > 87 89 I 0.32964631977237 0.54672351782246 0.00576091569601 126.904 > 89 90 I 0.82964631977237 0.54672351782246 0.00576091569601 126.904 > 89 91 I 0.47319570048427 0.40718382459861 0.88584020155138 126.904 > 91 92 I 0.97319570048427 0.40718382459861 0.88584020155138 126.904 > 91 93 I 0.06601653641838 0.23026044299597 0.03123124778780 126.904 > 93 94 I 0.56601653641838 0.23026044299597 0.03123124778780 126.904 > 93 95 I 0.18398346358162 0.73026044299597 0.03123124778780 126.904 > 95 96 I 0.68398346358162 0.73026044299597 0.03123124778780 126.904 > 95 97 I 0.42035368022763 0.04672351782246 0.00576091569601 126.904 > 97 98 I 0.92035368022763 0.04672351782246 0.00576091569601 126.904 > 97 99 I 0.02680429951573 0.59281617540139 0.11415979844862 126.904 > 99 100 I 0.52680429951573 0.59281617540139 0.11415979844862 126.904 > 99 101 I 0.39524304003801 0.28686139773167 0.69511763629427 126.904 > 101 102 I 0.89524304003801 0.28686139773167 0.69511763629427 126.904 > 101 103 I 0.06601653641838 0.26973955700403 0.53123124778780 126.904 > 103 104 I 0.56601653641838 0.26973955700403 0.53123124778780 126.904 > 103 105 I 0.41474831510431 0.57157939345456 0.75144563311044 126.904 > 105 106 I 0.91474831510431 0.57157939345456 0.75144563311044 126.904 > 105 107 I 0.47319570048427 0.09281617540139 0.38584020155138 126.904 > 107 108 I 0.97319570048427 0.09281617540139 0.38584020155138 126.904 > 107 109 I 0.33525168489569 0.42842060654544 0.25144563311044 126.904 > 109 110 I 0.83525168489569 0.42842060654544 0.25144563311044 126.904 > 109 111 I 0.39524304003801 0.21313860226833 0.19511763629427 126.904 > 111 112 I 0.89524304003801 0.21313860226833 0.19511763629427 126.904 > 111 113 I 0.10475695996199 0.78686139773167 0.80488236370573 126.904 > 113 114 I 0.60475695996199 0.78686139773167 0.80488236370573 126.904 > 113 115 I 0.07964631977237 0.95327648217754 0.99423908430399 126.904 > 115 116 I 0.57964631977237 0.95327648217754 0.99423908430399 126.904 > 115 117 I 0.02680429951573 0.90718382459861 0.61415979844862 126.904 > 117 118 I 0.52680429951573 0.90718382459861 0.61415979844862 126.904 > 117 119 I 0.07964631977237 0.54672351782246 0.49423908430399 126.904 > 119 120 I 0.57964631977237 0.54672351782246 0.49423908430399 126.904 > 119 121 I 0.14524304003801 0.28686139773167 0.80488236370573 126.904 > 121 122 I 0.64524304003801 0.28686139773167 0.80488236370573 126.904 > 121 123 I 0.14524304003801 0.21313860226833 0.30488236370573 126.904 > 123 124 I 0.64524304003801 0.21313860226833 0.30488236370573 126.904 > 123 125 I 0.42035368022763 0.45327648217754 0.50576091569601 126.904 > 125 126 I 0.92035368022763 0.45327648217754 0.50576091569601 126.904 > 125 127 I 0.16474831510431 0.92842060654544 0.24855436688956 126.904 > 127 128 I 0.66474831510431 0.92842060654544 0.24855436688956 126.904 > 127 129 I 0.31601653641838 0.23026044299597 0.46876875221220 126.904 > 129 130 I 0.81601653641838 0.23026044299597 0.46876875221220 126.904 > 129 131 I 0.41474831510431 0.92842060654544 0.25144563311044 126.904 > 131 132 I 0.91474831510431 0.92842060654544 0.25144563311044 126.904 > 131 133 I 0.27680429951573 0.90718382459861 0.88584020155138 126.904 > 133 134 I 0.77680429951573 0.90718382459861 0.88584020155138 126.904 > 133 135 I 0.08525168489569 0.07157939345456 0.74855436688956 126.904 > 135 136 I 0.58525168489569 0.07157939345456 0.74855436688956 126.904 > 135 137 I 0.27680429951573 0.59281617540139 0.38584020155138 126.904 > 137 138 I 0.77680429951573 0.59281617540139 0.38584020155138 126.904 > 137 139 I 0.35475695996199 0.78686139773167 0.69511763629427 126.904 > 139 140 I 0.85475695996199 0.78686139773167 0.69511763629427 126.904 > 139 141 I 0.10475695996199 0.71313860226833 0.30488236370573 126.904 > 141 142 I 0.60475695996199 0.71313860226833 0.30488236370573 126.904 > 141 143 I 0.35475695996199 0.71313860226833 0.19511763629427 126.904 > 143 144 I 0.85475695996199 0.71313860226833 0.19511763629427 126.904 > 143 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8835684 0.0000000 0.0000000 0.0000000 3.8891185 0.0000000 0.0000000 0.0000000 3.7244029 -------------------------- Born effective charges -------------------------- 1 Cs 1.2010346 0.0739947 -0.2197873 -0.0856061 1.3611083 -0.0658827 -0.1104037 -0.0978115 1.3077502 2 Cs 1.2702430 -0.1736782 0.0938912 -0.1377993 1.2590092 -0.0822223 -0.0301795 -0.0475477 1.3747026 3 Cs 1.2010346 -0.0739947 -0.2197873 0.0856061 1.3611083 0.0658827 -0.1104037 0.0978115 1.3077502 4 Cs 1.2010346 -0.0739947 0.2197873 0.0856061 1.3611083 -0.0658827 0.1104037 -0.0978115 1.3077502 5 Cs 1.2010346 -0.0739947 0.2197873 0.0856061 1.3611083 -0.0658827 0.1104037 -0.0978115 1.3077502 6 Cs 1.2702430 0.1736782 -0.0938912 0.1377993 1.2590092 -0.0822223 0.0301795 -0.0475477 1.3747026 7 Cs 1.2702430 -0.1736782 -0.0938912 -0.1377993 1.2590092 0.0822223 0.0301795 0.0475477 1.3747026 8 Cs 1.4607750 0.0515312 -0.0275463 -0.0013514 1.2842662 0.0626593 -0.0359225 0.0785864 1.4336697 9 Cs 1.4607750 0.0515312 0.0275463 -0.0013514 1.2842662 -0.0626593 0.0359225 -0.0785864 1.4336697 10 Cs 1.2010346 0.0739947 -0.2197873 -0.0856061 1.3611083 -0.0658827 -0.1104037 -0.0978115 1.3077502 11 Cs 1.4607750 -0.0515312 0.0275463 0.0013514 1.2842662 0.0626593 0.0359225 0.0785864 1.4336697 12 Cs 1.4607750 -0.0515312 -0.0275463 0.0013514 1.2842662 -0.0626593 -0.0359225 -0.0785864 1.4336697 13 Cs 1.2702430 0.1736782 0.0938912 0.1377993 1.2590092 0.0822223 -0.0301795 0.0475477 1.3747026 14 Cs 1.4607750 -0.0515312 -0.0275463 0.0013514 1.2842662 -0.0626593 -0.0359225 -0.0785864 1.4336697 15 Cs 1.4607750 -0.0515312 0.0275463 0.0013514 1.2842662 0.0626593 0.0359225 0.0785864 1.4336697 16 Cs 1.2702430 -0.1736782 0.0938912 -0.1377993 1.2590092 -0.0822223 -0.0301795 -0.0475477 1.3747026 17 Cs 1.2702430 0.1736782 -0.0938912 0.1377993 1.2590092 -0.0822223 0.0301795 -0.0475477 1.3747026 18 Cs 1.2010346 0.0739947 0.2197873 -0.0856061 1.3611083 0.0658827 0.1104037 0.0978115 1.3077502 19 Cs 1.2010346 -0.0739947 -0.2197873 0.0856061 1.3611083 0.0658827 -0.1104037 0.0978115 1.3077502 20 Cs 1.2702430 0.1736782 0.0938912 0.1377993 1.2590092 0.0822223 -0.0301795 0.0475477 1.3747026 21 Cs 1.2702430 -0.1736782 -0.0938912 -0.1377993 1.2590092 0.0822223 0.0301795 0.0475477 1.3747026 22 Cs 1.4607750 0.0515312 0.0275463 -0.0013514 1.2842662 -0.0626593 0.0359225 -0.0785864 1.4336697 23 Cs 1.2010346 0.0739947 0.2197873 -0.0856061 1.3611083 0.0658827 0.1104037 0.0978115 1.3077502 24 Cs 1.4607750 0.0515312 -0.0275463 -0.0013514 1.2842662 0.0626593 -0.0359225 0.0785864 1.4336697 25 Hg 2.0584218 -0.1469865 0.1582166 0.0080606 2.2189964 -0.1388394 0.1263047 -0.0892132 2.1149058 26 Hg 2.0584218 0.1469865 0.1582166 -0.0080606 2.2189964 0.1388394 0.1263047 0.0892132 2.1149058 27 Hg 2.0584218 -0.1469865 -0.1582166 0.0080606 2.2189964 0.1388394 -0.1263047 0.0892132 2.1149058 28 Hg 2.0584218 0.1469865 -0.1582166 -0.0080606 2.2189964 -0.1388394 -0.1263047 -0.0892132 2.1149058 29 Hg 2.0584218 -0.1469865 0.1582166 0.0080606 2.2189964 -0.1388394 0.1263047 -0.0892132 2.1149058 30 Hg 2.0584218 0.1469865 -0.1582166 -0.0080606 2.2189964 -0.1388394 -0.1263047 -0.0892132 2.1149058 31 Hg 2.0584218 0.1469865 0.1582166 -0.0080606 2.2189964 0.1388394 0.1263047 0.0892132 2.1149058 32 Hg 2.0584218 -0.1469865 -0.1582166 0.0080606 2.2189964 0.1388394 -0.1263047 0.0892132 2.1149058 33 I -1.3913203 0.1533609 0.0626006 0.0470897 -1.3112967 -0.0857136 0.0128032 -0.1140566 -1.2994378 34 I -0.9956481 -0.3438415 -0.2489483 -0.1817480 -1.3520710 -0.2951096 -0.2566402 -0.2539977 -1.0652229 35 I -0.8566185 -0.2087040 -0.0636656 -0.1592927 -1.5141426 -0.5051641 -0.0240164 -0.4131432 -1.3027824 36 I -1.6678779 0.2115586 0.2881325 0.1503343 -0.9059395 0.0287474 0.2548816 0.0109975 -0.9966056 37 I -0.8566185 0.2087040 -0.0636656 0.1592927 -1.5141426 0.5051641 -0.0240164 0.4131432 -1.3027824 38 I -0.9956481 0.3438415 -0.2489483 0.1817480 -1.3520710 0.2951096 -0.2566402 0.2539977 -1.0652229 39 I -0.8566185 -0.2087040 0.0636656 -0.1592927 -1.5141426 0.5051641 0.0240164 0.4131432 -1.3027824 40 I -1.3913203 -0.1533609 0.0626006 -0.0470897 -1.3112967 0.0857136 0.0128032 0.1140566 -1.2994378 41 I -1.6678779 -0.2115586 0.2881325 -0.1503343 -0.9059395 -0.0287474 0.2548816 -0.0109975 -0.9966056 42 I -1.3913203 0.1533609 -0.0626006 0.0470897 -1.3112967 0.0857136 -0.0128032 0.1140566 -1.2994378 43 I -0.9956481 0.3438415 -0.2489483 0.1817480 -1.3520710 0.2951096 -0.2566402 0.2539977 -1.0652229 44 I -0.8566185 0.2087040 0.0636656 0.1592927 -1.5141426 -0.5051641 0.0240164 -0.4131432 -1.3027824 45 I -0.9956481 -0.3438415 -0.2489483 -0.1817480 -1.3520710 -0.2951096 -0.2566402 -0.2539977 -1.0652229 46 I -1.6678779 0.2115586 -0.2881325 0.1503343 -0.9059395 -0.0287474 -0.2548816 -0.0109975 -0.9966056 47 I -0.8566185 -0.2087040 0.0636656 -0.1592927 -1.5141426 0.5051641 0.0240164 0.4131432 -1.3027824 48 I -0.8566185 0.2087040 -0.0636656 0.1592927 -1.5141426 0.5051641 -0.0240164 0.4131432 -1.3027824 49 I -0.9956481 0.3438415 0.2489483 0.1817480 -1.3520710 -0.2951096 0.2566402 -0.2539977 -1.0652229 50 I -1.6678779 0.2115586 -0.2881325 0.1503343 -0.9059395 -0.0287474 -0.2548816 -0.0109975 -0.9966056 51 I -1.0790096 0.1123233 -0.3698441 0.2313236 -1.0399303 0.3836134 -0.2874918 0.2975542 -1.5669795 52 I -0.8566185 0.2087040 0.0636656 0.1592927 -1.5141426 -0.5051641 0.0240164 -0.4131432 -1.3027824 53 I -1.3913203 0.1533609 -0.0626006 0.0470897 -1.3112967 0.0857136 -0.0128032 0.1140566 -1.2994378 54 I -1.6678779 -0.2115586 -0.2881325 -0.1503343 -0.9059395 0.0287474 -0.2548816 0.0109975 -0.9966056 55 I -1.3913203 0.1533609 0.0626006 0.0470897 -1.3112967 -0.0857136 0.0128032 -0.1140566 -1.2994378 56 I -1.0790096 -0.1123233 -0.3698441 -0.2313236 -1.0399303 -0.3836134 -0.2874918 -0.2975542 -1.5669795 57 I -1.0790096 -0.1123233 -0.3698441 -0.2313236 -1.0399303 -0.3836134 -0.2874918 -0.2975542 -1.5669795 58 I -0.9956481 0.3438415 0.2489483 0.1817480 -1.3520710 -0.2951096 0.2566402 -0.2539977 -1.0652229 59 I -1.6678779 -0.2115586 -0.2881325 -0.1503343 -0.9059395 0.0287474 -0.2548816 0.0109975 -0.9966056 60 I -0.9956481 -0.3438415 0.2489483 -0.1817480 -1.3520710 0.2951096 0.2566402 0.2539977 -1.0652229 61 I -1.0790096 0.1123233 0.3698441 0.2313236 -1.0399303 -0.3836134 0.2874918 -0.2975542 -1.5669795 62 I -1.0790096 -0.1123233 0.3698441 -0.2313236 -1.0399303 0.3836134 0.2874918 0.2975542 -1.5669795 63 I -0.9956481 -0.3438415 0.2489483 -0.1817480 -1.3520710 0.2951096 0.2566402 0.2539977 -1.0652229 64 I -1.3913203 -0.1533609 0.0626006 -0.0470897 -1.3112967 0.0857136 0.0128032 0.1140566 -1.2994378 65 I -0.8566185 -0.2087040 -0.0636656 -0.1592927 -1.5141426 -0.5051641 -0.0240164 -0.4131432 -1.3027824 66 I -1.3913203 -0.1533609 -0.0626006 -0.0470897 -1.3112967 -0.0857136 -0.0128032 -0.1140566 -1.2994378 67 I -1.6678779 -0.2115586 0.2881325 -0.1503343 -0.9059395 -0.0287474 0.2548816 -0.0109975 -0.9966056 68 I -1.3913203 -0.1533609 -0.0626006 -0.0470897 -1.3112967 -0.0857136 -0.0128032 -0.1140566 -1.2994378 69 I -1.6678779 0.2115586 0.2881325 0.1503343 -0.9059395 0.0287474 0.2548816 0.0109975 -0.9966056 70 I -1.0790096 -0.1123233 0.3698441 -0.2313236 -1.0399303 0.3836134 0.2874918 0.2975542 -1.5669795 71 I -1.0790096 0.1123233 -0.3698441 0.2313236 -1.0399303 0.3836134 -0.2874918 0.2975542 -1.5669795 72 I -1.0790096 0.1123233 0.3698441 0.2313236 -1.0399303 -0.3836134 0.2874918 -0.2975542 -1.5669795 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 15, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 67, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 71, 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[ 101, 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 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:23:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:23:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbca (61) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.015778090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 18.584070740000005 0.000000000000000 c 0.000000000000000 0.000000000000000 18.243237340000004 Atomic positions (fractional): 1 Cs 0.90811708145298 0.10380910029558 0.59536865238003 132.905 2 Cs 0.92899967672428 0.31020247208358 0.35722701657849 132.905 3 Cs 0.90811708145298 0.39619089970442 0.09536865238003 132.905 4 Cs 0.40811708145298 0.39619089970442 0.40463134761997 132.905 5 Cs 0.59188291854702 0.60380910029558 0.59536865238003 132.905 6 Cs 0.42899967672428 0.18979752791642 0.64277298342151 132.905 7 Cs 0.42899967672428 0.31020247208358 0.14277298342151 132.905 8 Cs 0.07723722857186 0.42744789886697 0.68312138578213 132.905 9 Cs 0.57723722857186 0.42744789886697 0.81687861421787 132.905 10 Cs 0.09188291854702 0.89619089970442 0.40463134761997 132.905 11 Cs 0.57723722857186 0.07255210113303 0.31687861421787 132.905 12 Cs 0.92276277142814 0.92744789886697 0.81687861421787 132.905 13 Cs 0.07100032327572 0.81020247208358 0.14277298342151 132.905 14 Cs 0.07723722857186 0.07255210113303 0.18312138578213 132.905 15 Cs 0.42276277142814 0.92744789886697 0.68312138578213 132.905 16 Cs 0.07100032327572 0.68979752791642 0.64277298342151 132.905 17 Cs 0.57100032327572 0.81020247208358 0.35722701657849 132.905 18 Cs 0.59188291854702 0.89619089970442 0.09536865238003 132.905 19 Cs 0.09188291854702 0.60380910029558 0.90463134761997 132.905 20 Cs 0.92899967672428 0.18979752791642 0.85722701657849 132.905 21 Cs 0.57100032327572 0.68979752791642 0.85722701657849 132.905 22 Cs 0.42276277142814 0.57255210113303 0.18312138578213 132.905 23 Cs 0.40811708145298 0.10380910029558 0.90463134761997 132.905 24 Cs 0.92276277142814 0.57255210113303 0.31687861421787 132.905 25 Hg 0.81322126904622 0.84493209183889 0.56463705906952 200.590 26 Hg 0.81322126904622 0.65506790816111 0.06463705906952 200.590 27 Hg 0.68677873095378 0.15506790816111 0.06463705906952 200.590 28 Hg 0.68677873095378 0.34493209183889 0.56463705906952 200.590 29 Hg 0.18677873095378 0.15506790816111 0.43536294093048 200.590 30 Hg 0.31322126904622 0.65506790816111 0.43536294093048 200.590 31 Hg 0.18677873095378 0.34493209183889 0.93536294093048 200.590 32 Hg 0.31322126904622 0.84493209183889 0.93536294093048 200.590 33 I 0.32949663020862 0.57157939345456 0.74855436688956 126.904 34 I 0.34070736045526 0.45327648217754 0.99423908430399 126.904 35 I 0.36796692716325 0.76973955700403 0.53123124778780 126.904 36 I 0.44639140096855 0.40718382459861 0.61415979844862 126.904 37 I 0.63203307283675 0.26973955700403 0.96876875221220 126.904 38 I 0.34070736045526 0.04672351782246 0.49423908430399 126.904 39 I 0.86796692716325 0.76973955700403 0.96876875221220 126.904 40 I 0.67050336979138 0.07157939345456 0.75144563311044 126.904 41 I 0.44639140096855 0.09281617540139 0.11415979844862 126.904 42 I 0.17050336979138 0.42842060654544 0.24855436688956 126.904 43 I 0.65929263954474 0.95327648217754 0.50576091569601 126.904 44 I 0.86796692716325 0.73026044299597 0.46876875221220 126.904 45 I 0.65929263954474 0.54672351782246 0.00576091569601 126.904 46 I 0.94639140096855 0.40718382459861 0.88584020155138 126.904 47 I 0.13203307283675 0.23026044299597 0.03123124778780 126.904 48 I 0.36796692716325 0.73026044299597 0.03123124778780 126.904 49 I 0.84070736045526 0.04672351782246 0.00576091569601 126.904 50 I 0.05360859903145 0.59281617540139 0.11415979844862 126.904 51 I 0.79048608007601 0.28686139773167 0.69511763629427 126.904 52 I 0.13203307283675 0.26973955700403 0.53123124778780 126.904 53 I 0.82949663020862 0.57157939345456 0.75144563311044 126.904 54 I 0.94639140096855 0.09281617540139 0.38584020155138 126.904 55 I 0.67050336979138 0.42842060654544 0.25144563311044 126.904 56 I 0.79048608007601 0.21313860226833 0.19511763629427 126.904 57 I 0.20951391992399 0.78686139773167 0.80488236370573 126.904 58 I 0.15929263954474 0.95327648217754 0.99423908430399 126.904 59 I 0.05360859903145 0.90718382459861 0.61415979844862 126.904 60 I 0.15929263954474 0.54672351782246 0.49423908430399 126.904 61 I 0.29048608007601 0.28686139773167 0.80488236370573 126.904 62 I 0.29048608007601 0.21313860226833 0.30488236370573 126.904 63 I 0.84070736045526 0.45327648217754 0.50576091569601 126.904 64 I 0.32949663020862 0.92842060654544 0.24855436688956 126.904 65 I 0.63203307283675 0.23026044299597 0.46876875221220 126.904 66 I 0.82949663020862 0.92842060654544 0.25144563311044 126.904 67 I 0.55360859903145 0.90718382459861 0.88584020155138 126.904 68 I 0.17050336979138 0.07157939345456 0.74855436688956 126.904 69 I 0.55360859903145 0.59281617540139 0.38584020155138 126.904 70 I 0.70951391992399 0.78686139773167 0.69511763629427 126.904 71 I 0.20951391992399 0.71313860226833 0.30488236370573 126.904 72 I 0.70951391992399 0.71313860226833 0.19511763629427 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.031556179999999 0.000000000000000 0.000000000000000 b 0.000000000000000 18.584070740000005 0.000000000000000 c 0.000000000000000 0.000000000000000 18.243237340000004 Atomic positions (fractional): 1 Cs 0.45405854072649 0.10380910029558 0.59536865238003 132.905 > 1 2 Cs 0.95405854072649 0.10380910029558 0.59536865238003 132.905 > 1 3 Cs 0.46449983836214 0.31020247208358 0.35722701657849 132.905 > 3 4 Cs 0.96449983836214 0.31020247208358 0.35722701657849 132.905 > 3 5 Cs 0.45405854072649 0.39619089970442 0.09536865238003 132.905 > 5 6 Cs 0.95405854072649 0.39619089970442 0.09536865238003 132.905 > 5 7 Cs 0.20405854072649 0.39619089970442 0.40463134761997 132.905 > 7 8 Cs 0.70405854072649 0.39619089970442 0.40463134761997 132.905 > 7 9 Cs 0.29594145927351 0.60380910029558 0.59536865238003 132.905 > 9 10 Cs 0.79594145927351 0.60380910029558 0.59536865238003 132.905 > 9 11 Cs 0.21449983836214 0.18979752791642 0.64277298342151 132.905 > 11 12 Cs 0.71449983836214 0.18979752791642 0.64277298342151 132.905 > 11 13 Cs 0.21449983836214 0.31020247208358 0.14277298342151 132.905 > 13 14 Cs 0.71449983836214 0.31020247208358 0.14277298342151 132.905 > 13 15 Cs 0.03861861428593 0.42744789886697 0.68312138578213 132.905 > 15 16 Cs 0.53861861428593 0.42744789886697 0.68312138578213 132.905 > 15 17 Cs 0.28861861428593 0.42744789886697 0.81687861421787 132.905 > 17 18 Cs 0.78861861428593 0.42744789886697 0.81687861421787 132.905 > 17 19 Cs 0.04594145927351 0.89619089970442 0.40463134761997 132.905 > 19 20 Cs 0.54594145927351 0.89619089970442 0.40463134761997 132.905 > 19 21 Cs 0.28861861428593 0.07255210113303 0.31687861421787 132.905 > 21 22 Cs 0.78861861428593 0.07255210113303 0.31687861421787 132.905 > 21 23 Cs 0.46138138571407 0.92744789886697 0.81687861421787 132.905 > 23 24 Cs 0.96138138571407 0.92744789886697 0.81687861421787 132.905 > 23 25 Cs 0.03550016163786 0.81020247208358 0.14277298342151 132.905 > 25 26 Cs 0.53550016163786 0.81020247208358 0.14277298342151 132.905 > 25 27 Cs 0.03861861428593 0.07255210113303 0.18312138578213 132.905 > 27 28 Cs 0.53861861428593 0.07255210113303 0.18312138578213 132.905 > 27 29 Cs 0.21138138571407 0.92744789886697 0.68312138578213 132.905 > 29 30 Cs 0.71138138571407 0.92744789886697 0.68312138578213 132.905 > 29 31 Cs 0.03550016163786 0.68979752791642 0.64277298342151 132.905 > 31 32 Cs 0.53550016163786 0.68979752791642 0.64277298342151 132.905 > 31 33 Cs 0.28550016163786 0.81020247208358 0.35722701657849 132.905 > 33 34 Cs 0.78550016163786 0.81020247208358 0.35722701657849 132.905 > 33 35 Cs 0.29594145927351 0.89619089970442 0.09536865238003 132.905 > 35 36 Cs 0.79594145927351 0.89619089970442 0.09536865238003 132.905 > 35 37 Cs 0.04594145927351 0.60380910029558 0.90463134761997 132.905 > 37 38 Cs 0.54594145927351 0.60380910029558 0.90463134761997 132.905 > 37 39 Cs 0.46449983836214 0.18979752791642 0.85722701657849 132.905 > 39 40 Cs 0.96449983836214 0.18979752791642 0.85722701657849 132.905 > 39 41 Cs 0.28550016163786 0.68979752791642 0.85722701657849 132.905 > 41 42 Cs 0.78550016163786 0.68979752791642 0.85722701657849 132.905 > 41 43 Cs 0.21138138571407 0.57255210113303 0.18312138578213 132.905 > 43 44 Cs 0.71138138571407 0.57255210113303 0.18312138578213 132.905 > 43 45 Cs 0.20405854072649 0.10380910029558 0.90463134761997 132.905 > 45 46 Cs 0.70405854072649 0.10380910029558 0.90463134761997 132.905 > 45 47 Cs 0.46138138571407 0.57255210113303 0.31687861421787 132.905 > 47 48 Cs 0.96138138571407 0.57255210113303 0.31687861421787 132.905 > 47 49 Hg 0.40661063452311 0.84493209183889 0.56463705906952 200.590 > 49 50 Hg 0.90661063452311 0.84493209183889 0.56463705906952 200.590 > 49 51 Hg 0.40661063452311 0.65506790816111 0.06463705906952 200.590 > 51 52 Hg 0.90661063452311 0.65506790816111 0.06463705906952 200.590 > 51 53 Hg 0.34338936547689 0.15506790816111 0.06463705906952 200.590 > 53 54 Hg 0.84338936547689 0.15506790816111 0.06463705906952 200.590 > 53 55 Hg 0.34338936547689 0.34493209183889 0.56463705906952 200.590 > 55 56 Hg 0.84338936547689 0.34493209183889 0.56463705906952 200.590 > 55 57 Hg 0.09338936547689 0.15506790816111 0.43536294093048 200.590 > 57 58 Hg 0.59338936547689 0.15506790816111 0.43536294093048 200.590 > 57 59 Hg 0.15661063452311 0.65506790816111 0.43536294093048 200.590 > 59 60 Hg 0.65661063452311 0.65506790816111 0.43536294093048 200.590 > 59 61 Hg 0.09338936547689 0.34493209183889 0.93536294093048 200.590 > 61 62 Hg 0.59338936547689 0.34493209183889 0.93536294093048 200.590 > 61 63 Hg 0.15661063452311 0.84493209183889 0.93536294093048 200.590 > 63 64 Hg 0.65661063452311 0.84493209183889 0.93536294093048 200.590 > 63 65 I 0.16474831510431 0.57157939345456 0.74855436688956 126.904 > 65 66 I 0.66474831510431 0.57157939345456 0.74855436688956 126.904 > 65 67 I 0.17035368022763 0.45327648217754 0.99423908430399 126.904 > 67 68 I 0.67035368022763 0.45327648217754 0.99423908430399 126.904 > 67 69 I 0.18398346358162 0.76973955700403 0.53123124778780 126.904 > 69 70 I 0.68398346358162 0.76973955700403 0.53123124778780 126.904 > 69 71 I 0.22319570048427 0.40718382459861 0.61415979844862 126.904 > 71 72 I 0.72319570048427 0.40718382459861 0.61415979844862 126.904 > 71 73 I 0.31601653641838 0.26973955700403 0.96876875221220 126.904 > 73 74 I 0.81601653641838 0.26973955700403 0.96876875221220 126.904 > 73 75 I 0.17035368022763 0.04672351782246 0.49423908430399 126.904 > 75 76 I 0.67035368022763 0.04672351782246 0.49423908430399 126.904 > 75 77 I 0.43398346358162 0.76973955700403 0.96876875221220 126.904 > 77 78 I 0.93398346358162 0.76973955700403 0.96876875221220 126.904 > 77 79 I 0.33525168489569 0.07157939345456 0.75144563311044 126.904 > 79 80 I 0.83525168489569 0.07157939345456 0.75144563311044 126.904 > 79 81 I 0.22319570048427 0.09281617540139 0.11415979844862 126.904 > 81 82 I 0.72319570048427 0.09281617540139 0.11415979844862 126.904 > 81 83 I 0.08525168489569 0.42842060654544 0.24855436688956 126.904 > 83 84 I 0.58525168489569 0.42842060654544 0.24855436688956 126.904 > 83 85 I 0.32964631977237 0.95327648217754 0.50576091569601 126.904 > 85 86 I 0.82964631977237 0.95327648217754 0.50576091569601 126.904 > 85 87 I 0.43398346358162 0.73026044299597 0.46876875221220 126.904 > 87 88 I 0.93398346358162 0.73026044299597 0.46876875221220 126.904 > 87 89 I 0.32964631977237 0.54672351782246 0.00576091569601 126.904 > 89 90 I 0.82964631977237 0.54672351782246 0.00576091569601 126.904 > 89 91 I 0.47319570048427 0.40718382459861 0.88584020155138 126.904 > 91 92 I 0.97319570048427 0.40718382459861 0.88584020155138 126.904 > 91 93 I 0.06601653641838 0.23026044299597 0.03123124778780 126.904 > 93 94 I 0.56601653641838 0.23026044299597 0.03123124778780 126.904 > 93 95 I 0.18398346358162 0.73026044299597 0.03123124778780 126.904 > 95 96 I 0.68398346358162 0.73026044299597 0.03123124778780 126.904 > 95 97 I 0.42035368022763 0.04672351782246 0.00576091569601 126.904 > 97 98 I 0.92035368022763 0.04672351782246 0.00576091569601 126.904 > 97 99 I 0.02680429951573 0.59281617540139 0.11415979844862 126.904 > 99 100 I 0.52680429951573 0.59281617540139 0.11415979844862 126.904 > 99 101 I 0.39524304003801 0.28686139773167 0.69511763629427 126.904 > 101 102 I 0.89524304003801 0.28686139773167 0.69511763629427 126.904 > 101 103 I 0.06601653641838 0.26973955700403 0.53123124778780 126.904 > 103 104 I 0.56601653641838 0.26973955700403 0.53123124778780 126.904 > 103 105 I 0.41474831510431 0.57157939345456 0.75144563311044 126.904 > 105 106 I 0.91474831510431 0.57157939345456 0.75144563311044 126.904 > 105 107 I 0.47319570048427 0.09281617540139 0.38584020155138 126.904 > 107 108 I 0.97319570048427 0.09281617540139 0.38584020155138 126.904 > 107 109 I 0.33525168489569 0.42842060654544 0.25144563311044 126.904 > 109 110 I 0.83525168489569 0.42842060654544 0.25144563311044 126.904 > 109 111 I 0.39524304003801 0.21313860226833 0.19511763629427 126.904 > 111 112 I 0.89524304003801 0.21313860226833 0.19511763629427 126.904 > 111 113 I 0.10475695996199 0.78686139773167 0.80488236370573 126.904 > 113 114 I 0.60475695996199 0.78686139773167 0.80488236370573 126.904 > 113 115 I 0.07964631977237 0.95327648217754 0.99423908430399 126.904 > 115 116 I 0.57964631977237 0.95327648217754 0.99423908430399 126.904 > 115 117 I 0.02680429951573 0.90718382459861 0.61415979844862 126.904 > 117 118 I 0.52680429951573 0.90718382459861 0.61415979844862 126.904 > 117 119 I 0.07964631977237 0.54672351782246 0.49423908430399 126.904 > 119 120 I 0.57964631977237 0.54672351782246 0.49423908430399 126.904 > 119 121 I 0.14524304003801 0.28686139773167 0.80488236370573 126.904 > 121 122 I 0.64524304003801 0.28686139773167 0.80488236370573 126.904 > 121 123 I 0.14524304003801 0.21313860226833 0.30488236370573 126.904 > 123 124 I 0.64524304003801 0.21313860226833 0.30488236370573 126.904 > 123 125 I 0.42035368022763 0.45327648217754 0.50576091569601 126.904 > 125 126 I 0.92035368022763 0.45327648217754 0.50576091569601 126.904 > 125 127 I 0.16474831510431 0.92842060654544 0.24855436688956 126.904 > 127 128 I 0.66474831510431 0.92842060654544 0.24855436688956 126.904 > 127 129 I 0.31601653641838 0.23026044299597 0.46876875221220 126.904 > 129 130 I 0.81601653641838 0.23026044299597 0.46876875221220 126.904 > 129 131 I 0.41474831510431 0.92842060654544 0.25144563311044 126.904 > 131 132 I 0.91474831510431 0.92842060654544 0.25144563311044 126.904 > 131 133 I 0.27680429951573 0.90718382459861 0.88584020155138 126.904 > 133 134 I 0.77680429951573 0.90718382459861 0.88584020155138 126.904 > 133 135 I 0.08525168489569 0.07157939345456 0.74855436688956 126.904 > 135 136 I 0.58525168489569 0.07157939345456 0.74855436688956 126.904 > 135 137 I 0.27680429951573 0.59281617540139 0.38584020155138 126.904 > 137 138 I 0.77680429951573 0.59281617540139 0.38584020155138 126.904 > 137 139 I 0.35475695996199 0.78686139773167 0.69511763629427 126.904 > 139 140 I 0.85475695996199 0.78686139773167 0.69511763629427 126.904 > 139 141 I 0.10475695996199 0.71313860226833 0.30488236370573 126.904 > 141 142 I 0.60475695996199 0.71313860226833 0.30488236370573 126.904 > 141 143 I 0.35475695996199 0.71313860226833 0.19511763629427 126.904 > 143 144 I 0.85475695996199 0.71313860226833 0.19511763629427 126.904 > 143 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8835684 0.0000000 0.0000000 0.0000000 3.8891185 0.0000000 0.0000000 0.0000000 3.7244029 -------------------------- Born effective charges -------------------------- 1 Cs 1.2010346 0.0739947 -0.2197873 -0.0856061 1.3611083 -0.0658827 -0.1104037 -0.0978115 1.3077502 2 Cs 1.2702430 -0.1736782 0.0938912 -0.1377993 1.2590092 -0.0822223 -0.0301795 -0.0475477 1.3747026 3 Cs 1.2010346 -0.0739947 -0.2197873 0.0856061 1.3611083 0.0658827 -0.1104037 0.0978115 1.3077502 4 Cs 1.2010346 -0.0739947 0.2197873 0.0856061 1.3611083 -0.0658827 0.1104037 -0.0978115 1.3077502 5 Cs 1.2010346 -0.0739947 0.2197873 0.0856061 1.3611083 -0.0658827 0.1104037 -0.0978115 1.3077502 6 Cs 1.2702430 0.1736782 -0.0938912 0.1377993 1.2590092 -0.0822223 0.0301795 -0.0475477 1.3747026 7 Cs 1.2702430 -0.1736782 -0.0938912 -0.1377993 1.2590092 0.0822223 0.0301795 0.0475477 1.3747026 8 Cs 1.4607750 0.0515312 -0.0275463 -0.0013514 1.2842662 0.0626593 -0.0359225 0.0785864 1.4336697 9 Cs 1.4607750 0.0515312 0.0275463 -0.0013514 1.2842662 -0.0626593 0.0359225 -0.0785864 1.4336697 10 Cs 1.2010346 0.0739947 -0.2197873 -0.0856061 1.3611083 -0.0658827 -0.1104037 -0.0978115 1.3077502 11 Cs 1.4607750 -0.0515312 0.0275463 0.0013514 1.2842662 0.0626593 0.0359225 0.0785864 1.4336697 12 Cs 1.4607750 -0.0515312 -0.0275463 0.0013514 1.2842662 -0.0626593 -0.0359225 -0.0785864 1.4336697 13 Cs 1.2702430 0.1736782 0.0938912 0.1377993 1.2590092 0.0822223 -0.0301795 0.0475477 1.3747026 14 Cs 1.4607750 -0.0515312 -0.0275463 0.0013514 1.2842662 -0.0626593 -0.0359225 -0.0785864 1.4336697 15 Cs 1.4607750 -0.0515312 0.0275463 0.0013514 1.2842662 0.0626593 0.0359225 0.0785864 1.4336697 16 Cs 1.2702430 -0.1736782 0.0938912 -0.1377993 1.2590092 -0.0822223 -0.0301795 -0.0475477 1.3747026 17 Cs 1.2702430 0.1736782 -0.0938912 0.1377993 1.2590092 -0.0822223 0.0301795 -0.0475477 1.3747026 18 Cs 1.2010346 0.0739947 0.2197873 -0.0856061 1.3611083 0.0658827 0.1104037 0.0978115 1.3077502 19 Cs 1.2010346 -0.0739947 -0.2197873 0.0856061 1.3611083 0.0658827 -0.1104037 0.0978115 1.3077502 20 Cs 1.2702430 0.1736782 0.0938912 0.1377993 1.2590092 0.0822223 -0.0301795 0.0475477 1.3747026 21 Cs 1.2702430 -0.1736782 -0.0938912 -0.1377993 1.2590092 0.0822223 0.0301795 0.0475477 1.3747026 22 Cs 1.4607750 0.0515312 0.0275463 -0.0013514 1.2842662 -0.0626593 0.0359225 -0.0785864 1.4336697 23 Cs 1.2010346 0.0739947 0.2197873 -0.0856061 1.3611083 0.0658827 0.1104037 0.0978115 1.3077502 24 Cs 1.4607750 0.0515312 -0.0275463 -0.0013514 1.2842662 0.0626593 -0.0359225 0.0785864 1.4336697 25 Hg 2.0584218 -0.1469865 0.1582166 0.0080606 2.2189964 -0.1388394 0.1263047 -0.0892132 2.1149058 26 Hg 2.0584218 0.1469865 0.1582166 -0.0080606 2.2189964 0.1388394 0.1263047 0.0892132 2.1149058 27 Hg 2.0584218 -0.1469865 -0.1582166 0.0080606 2.2189964 0.1388394 -0.1263047 0.0892132 2.1149058 28 Hg 2.0584218 0.1469865 -0.1582166 -0.0080606 2.2189964 -0.1388394 -0.1263047 -0.0892132 2.1149058 29 Hg 2.0584218 -0.1469865 0.1582166 0.0080606 2.2189964 -0.1388394 0.1263047 -0.0892132 2.1149058 30 Hg 2.0584218 0.1469865 -0.1582166 -0.0080606 2.2189964 -0.1388394 -0.1263047 -0.0892132 2.1149058 31 Hg 2.0584218 0.1469865 0.1582166 -0.0080606 2.2189964 0.1388394 0.1263047 0.0892132 2.1149058 32 Hg 2.0584218 -0.1469865 -0.1582166 0.0080606 2.2189964 0.1388394 -0.1263047 0.0892132 2.1149058 33 I -1.3913203 0.1533609 0.0626006 0.0470897 -1.3112967 -0.0857136 0.0128032 -0.1140566 -1.2994378 34 I -0.9956481 -0.3438415 -0.2489483 -0.1817480 -1.3520710 -0.2951096 -0.2566402 -0.2539977 -1.0652229 35 I -0.8566185 -0.2087040 -0.0636656 -0.1592927 -1.5141426 -0.5051641 -0.0240164 -0.4131432 -1.3027824 36 I -1.6678779 0.2115586 0.2881325 0.1503343 -0.9059395 0.0287474 0.2548816 0.0109975 -0.9966056 37 I -0.8566185 0.2087040 -0.0636656 0.1592927 -1.5141426 0.5051641 -0.0240164 0.4131432 -1.3027824 38 I -0.9956481 0.3438415 -0.2489483 0.1817480 -1.3520710 0.2951096 -0.2566402 0.2539977 -1.0652229 39 I -0.8566185 -0.2087040 0.0636656 -0.1592927 -1.5141426 0.5051641 0.0240164 0.4131432 -1.3027824 40 I -1.3913203 -0.1533609 0.0626006 -0.0470897 -1.3112967 0.0857136 0.0128032 0.1140566 -1.2994378 41 I -1.6678779 -0.2115586 0.2881325 -0.1503343 -0.9059395 -0.0287474 0.2548816 -0.0109975 -0.9966056 42 I -1.3913203 0.1533609 -0.0626006 0.0470897 -1.3112967 0.0857136 -0.0128032 0.1140566 -1.2994378 43 I -0.9956481 0.3438415 -0.2489483 0.1817480 -1.3520710 0.2951096 -0.2566402 0.2539977 -1.0652229 44 I -0.8566185 0.2087040 0.0636656 0.1592927 -1.5141426 -0.5051641 0.0240164 -0.4131432 -1.3027824 45 I -0.9956481 -0.3438415 -0.2489483 -0.1817480 -1.3520710 -0.2951096 -0.2566402 -0.2539977 -1.0652229 46 I -1.6678779 0.2115586 -0.2881325 0.1503343 -0.9059395 -0.0287474 -0.2548816 -0.0109975 -0.9966056 47 I -0.8566185 -0.2087040 0.0636656 -0.1592927 -1.5141426 0.5051641 0.0240164 0.4131432 -1.3027824 48 I -0.8566185 0.2087040 -0.0636656 0.1592927 -1.5141426 0.5051641 -0.0240164 0.4131432 -1.3027824 49 I -0.9956481 0.3438415 0.2489483 0.1817480 -1.3520710 -0.2951096 0.2566402 -0.2539977 -1.0652229 50 I -1.6678779 0.2115586 -0.2881325 0.1503343 -0.9059395 -0.0287474 -0.2548816 -0.0109975 -0.9966056 51 I -1.0790096 0.1123233 -0.3698441 0.2313236 -1.0399303 0.3836134 -0.2874918 0.2975542 -1.5669795 52 I -0.8566185 0.2087040 0.0636656 0.1592927 -1.5141426 -0.5051641 0.0240164 -0.4131432 -1.3027824 53 I -1.3913203 0.1533609 -0.0626006 0.0470897 -1.3112967 0.0857136 -0.0128032 0.1140566 -1.2994378 54 I -1.6678779 -0.2115586 -0.2881325 -0.1503343 -0.9059395 0.0287474 -0.2548816 0.0109975 -0.9966056 55 I -1.3913203 0.1533609 0.0626006 0.0470897 -1.3112967 -0.0857136 0.0128032 -0.1140566 -1.2994378 56 I -1.0790096 -0.1123233 -0.3698441 -0.2313236 -1.0399303 -0.3836134 -0.2874918 -0.2975542 -1.5669795 57 I -1.0790096 -0.1123233 -0.3698441 -0.2313236 -1.0399303 -0.3836134 -0.2874918 -0.2975542 -1.5669795 58 I -0.9956481 0.3438415 0.2489483 0.1817480 -1.3520710 -0.2951096 0.2566402 -0.2539977 -1.0652229 59 I -1.6678779 -0.2115586 -0.2881325 -0.1503343 -0.9059395 0.0287474 -0.2548816 0.0109975 -0.9966056 60 I -0.9956481 -0.3438415 0.2489483 -0.1817480 -1.3520710 0.2951096 0.2566402 0.2539977 -1.0652229 61 I -1.0790096 0.1123233 0.3698441 0.2313236 -1.0399303 -0.3836134 0.2874918 -0.2975542 -1.5669795 62 I -1.0790096 -0.1123233 0.3698441 -0.2313236 -1.0399303 0.3836134 0.2874918 0.2975542 -1.5669795 63 I -0.9956481 -0.3438415 0.2489483 -0.1817480 -1.3520710 0.2951096 0.2566402 0.2539977 -1.0652229 64 I -1.3913203 -0.1533609 0.0626006 -0.0470897 -1.3112967 0.0857136 0.0128032 0.1140566 -1.2994378 65 I -0.8566185 -0.2087040 -0.0636656 -0.1592927 -1.5141426 -0.5051641 -0.0240164 -0.4131432 -1.3027824 66 I -1.3913203 -0.1533609 -0.0626006 -0.0470897 -1.3112967 -0.0857136 -0.0128032 -0.1140566 -1.2994378 67 I -1.6678779 -0.2115586 0.2881325 -0.1503343 -0.9059395 -0.0287474 0.2548816 -0.0109975 -0.9966056 68 I -1.3913203 -0.1533609 -0.0626006 -0.0470897 -1.3112967 -0.0857136 -0.0128032 -0.1140566 -1.2994378 69 I -1.6678779 0.2115586 0.2881325 0.1503343 -0.9059395 0.0287474 0.2548816 0.0109975 -0.9966056 70 I -1.0790096 -0.1123233 0.3698441 -0.2313236 -1.0399303 0.3836134 0.2874918 0.2975542 -1.5669795 71 I -1.0790096 0.1123233 -0.3698441 0.2313236 -1.0399303 0.3836134 -0.2874918 0.2975542 -1.5669795 72 I -1.0790096 0.1123233 0.3698441 0.2313236 -1.0399303 -0.3836134 0.2874918 -0.2975542 -1.5669795 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 3 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.28, Number of G-points: 297, Lambda: 0.06 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/12) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 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 0.410 ( 0.000 0.000 0.000) 0.000 0.431 ( 0.000 0.000 0.000) 0.000 0.455 ( 0.000 0.000 0.000) 0.000 0.475 ( 0.000 0.000 0.000) 0.000 0.498 ( 0.000 0.000 0.000) 0.000 0.513 ( 0.000 0.000 0.000) 0.000 0.522 ( 0.000 0.000 0.000) 0.000 0.557 ( 0.000 0.000 0.000) 0.000 0.574 ( 0.000 0.000 0.000) 0.000 0.575 ( 0.000 0.000 0.000) 0.000 0.586 ( 0.000 0.000 0.000) 0.000 0.586 ( 0.000 0.000 0.000) 0.000 0.599 ( 0.000 0.000 0.000) 0.000 0.607 ( 0.000 0.000 0.000) 0.000 0.615 ( 0.000 0.000 0.000) 0.000 0.626 ( 0.000 0.000 0.000) 0.000 0.639 ( 0.000 0.000 0.000) 0.000 0.665 ( 0.000 0.000 0.000) 0.000 0.668 ( 0.000 0.000 0.000) 0.000 0.674 ( 0.000 0.000 0.000) 0.000 0.696 ( 0.000 0.000 0.000) 0.000 0.699 ( 0.000 0.000 0.000) 0.000 0.715 ( 0.000 0.000 0.000) 0.000 0.726 ( 0.000 0.000 0.000) 0.000 0.734 ( 0.000 0.000 0.000) 0.000 0.743 ( 0.000 0.000 0.000) 0.000 0.744 ( 0.000 0.000 0.000) 0.000 0.751 ( 0.000 0.000 0.000) 0.000 0.752 ( 0.000 0.000 0.000) 0.000 0.761 ( 0.000 0.000 0.000) 0.000 0.765 ( 0.000 0.000 0.000) 0.000 0.778 ( 0.000 0.000 0.000) 0.000 0.788 ( 0.000 0.000 0.000) 0.000 0.789 ( 0.000 0.000 0.000) 0.000 0.789 ( 0.000 0.000 0.000) 0.000 0.814 ( 0.000 0.000 0.000) 0.000 0.820 ( 0.000 0.000 0.000) 0.000 0.835 ( 0.000 0.000 0.000) 0.000 0.860 ( 0.000 0.000 0.000) 0.000 0.877 ( 0.000 0.000 0.000) 0.000 0.883 ( 0.000 0.000 0.000) 0.000 0.885 ( 0.000 0.000 0.000) 0.000 0.885 ( 0.000 0.000 0.000) 0.000 0.886 ( 0.000 0.000 0.000) 0.000 0.889 ( 0.000 0.000 0.000) 0.000 0.918 ( 0.000 0.000 0.000) 0.000 0.919 ( 0.000 0.000 0.000) 0.000 0.921 ( 0.000 0.000 0.000) 0.000 0.932 ( 0.000 0.000 0.000) 0.000 0.945 ( 0.000 0.000 0.000) 0.000 0.950 ( 0.000 0.000 0.000) 0.000 0.953 ( 0.000 0.000 0.000) 0.000 0.954 ( 0.000 0.000 0.000) 0.000 0.955 ( 0.000 0.000 0.000) 0.000 0.970 ( 0.000 0.000 0.000) 0.000 0.993 ( 0.000 0.000 0.000) 0.000 0.995 ( 0.000 0.000 0.000) 0.000 1.006 ( 0.000 0.000 0.000) 0.000 1.011 ( 0.000 0.000 0.000) 0.000 1.012 ( 0.000 0.000 0.000) 0.000 1.015 ( 0.000 0.000 0.000) 0.000 1.023 ( 0.000 0.000 0.000) 0.000 1.030 ( 0.000 0.000 0.000) 0.000 1.032 ( 0.000 0.000 0.000) 0.000 1.039 ( 0.000 0.000 0.000) 0.000 1.050 ( 0.000 0.000 0.000) 0.000 1.055 ( 0.000 0.000 0.000) 0.000 1.064 ( 0.000 0.000 0.000) 0.000 1.065 ( 0.000 0.000 0.000) 0.000 1.070 ( 0.000 0.000 0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 1.085 ( 0.000 0.000 0.000) 0.000 1.106 ( 0.000 0.000 0.000) 0.000 1.111 ( 0.000 0.000 0.000) 0.000 1.116 ( 0.000 0.000 0.000) 0.000 1.120 ( 0.000 0.000 0.000) 0.000 1.120 ( 0.000 0.000 0.000) 0.000 1.121 ( 0.000 0.000 0.000) 0.000 1.139 ( 0.000 0.000 0.000) 0.000 1.144 ( 0.000 0.000 0.000) 0.000 1.152 ( 0.000 0.000 0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.166 ( 0.000 0.000 0.000) 0.000 1.181 ( 0.000 0.000 0.000) 0.000 1.185 ( 0.000 0.000 0.000) 0.000 1.195 ( 0.000 0.000 0.000) 0.000 1.214 ( 0.000 0.000 0.000) 0.000 1.220 ( 0.000 0.000 0.000) 0.000 1.223 ( 0.000 0.000 0.000) 0.000 1.226 ( 0.000 0.000 0.000) 0.000 1.234 ( 0.000 0.000 0.000) 0.000 1.268 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 1.278 ( 0.000 0.000 0.000) 0.000 1.282 ( 0.000 0.000 0.000) 0.000 1.286 ( 0.000 0.000 0.000) 0.000 1.289 ( 0.000 0.000 0.000) 0.000 1.294 ( 0.000 0.000 0.000) 0.000 1.295 ( 0.000 0.000 0.000) 0.000 1.309 ( 0.000 0.000 0.000) 0.000 1.316 ( 0.000 0.000 0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.335 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.345 ( 0.000 0.000 0.000) 0.000 1.348 ( 0.000 0.000 0.000) 0.000 1.355 ( 0.000 0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.361 ( 0.000 0.000 0.000) 0.000 1.369 ( 0.000 0.000 0.000) 0.000 1.374 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.389 ( 0.000 0.000 0.000) 0.000 1.395 ( 0.000 0.000 0.000) 0.000 1.404 ( 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 1.419 ( 0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.459 ( 0.000 0.000 0.000) 0.000 1.464 ( 0.000 0.000 0.000) 0.000 1.475 ( 0.000 0.000 0.000) 0.000 1.477 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.500 ( 0.000 0.000 0.000) 0.000 1.515 ( 0.000 0.000 0.000) 0.000 1.539 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.601 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.615 ( 0.000 0.000 0.000) 0.000 1.631 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.650 ( 0.000 0.000 0.000) 0.000 1.659 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 1.679 ( 0.000 0.000 0.000) 0.000 1.693 ( 0.000 0.000 0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.731 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 0.000 0.000) 0.000 1.748 ( 0.000 0.000 0.000) 0.000 1.757 ( 0.000 0.000 0.000) 0.000 1.771 ( 0.000 0.000 0.000) 0.000 1.775 ( 0.000 0.000 0.000) 0.000 1.778 ( 0.000 0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 1.812 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 1.842 ( 0.000 0.000 0.000) 0.000 1.849 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.879 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 2.002 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.050 ( 0.000 0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.146 ( 0.000 0.000 0.000) 0.000 2.164 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.474 ( 0.000 0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 3.479 ( 0.000 0.000 0.000) 0.000 3.485 ( 0.000 0.000 0.000) 0.000 3.501 ( 0.000 0.000 0.000) 0.000 3.505 ( 0.000 0.000 0.000) 0.000 3.510 ( 0.000 0.000 0.000) 0.000 3.536 ( 0.000 0.000 0.000) 0.000 3.537 ( 0.000 0.000 0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 3.594 ( 0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.605 ( 0.000 0.000 0.000) 0.000 3.607 ( 0.000 0.000 0.000) 0.000 3.618 ( 0.000 0.000 0.000) 0.000 3.700 ( 0.000 0.000 0.000) 0.000 3.714 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 3.723 ( 0.000 0.000 0.000) 0.000 3.749 ( 0.000 0.000 0.000) 0.000 3.825 ( 0.000 0.000 0.000) 0.000 3.829 ( 0.000 0.000 0.000) 0.000 3.995 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.044 ( 0.000 0.000 0.000) 0.000 4.083 ( 0.000 0.000 0.000) 0.000 4.263 ( 0.000 0.000 0.000) 0.000 4.267 ( 0.000 0.000 0.000) 0.000 4.291 ( 0.000 0.000 0.000) 0.000 4.311 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/12) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.179 ( 8.290 0.000 0.000) 8.290 0.209 ( 9.995 0.000 0.000) 9.995 0.336 ( 15.153 0.000 0.000) 15.153 0.430 ( 2.106 0.000 0.000) 2.106 0.442 ( 1.072 0.000 0.000) 1.072 0.444 ( -0.453 0.000 0.000) 0.453 0.474 ( -0.867 0.000 0.000) 0.867 0.500 ( -3.085 0.000 0.000) 3.085 0.511 ( 1.377 0.000 0.000) 1.377 0.526 ( -2.017 0.000 0.000) 2.017 0.536 ( 0.812 0.000 0.000) 0.812 0.563 ( -2.337 0.000 0.000) 2.337 0.565 ( -1.483 0.000 0.000) 1.483 0.566 ( 1.356 0.000 0.000) 1.356 0.577 ( -2.129 0.000 0.000) 2.129 0.595 ( -0.161 0.000 0.000) 0.161 0.604 ( 0.078 0.000 0.000) 0.078 0.613 ( 1.509 0.000 0.000) 1.509 0.639 ( 0.655 0.000 0.000) 0.655 0.659 ( -0.212 0.000 0.000) 0.212 0.659 ( -1.074 0.000 0.000) 1.074 0.677 ( 0.934 0.000 0.000) 0.934 0.684 ( 1.519 0.000 0.000) 1.519 0.697 ( -0.205 0.000 0.000) 0.205 0.710 ( 1.721 0.000 0.000) 1.721 0.712 ( 0.875 0.000 0.000) 0.875 0.724 ( -1.315 0.000 0.000) 1.315 0.724 ( -0.622 0.000 0.000) 0.622 0.733 ( -0.706 0.000 0.000) 0.706 0.740 ( -4.234 0.000 0.000) 4.234 0.746 ( -0.512 0.000 0.000) 0.512 0.749 ( 0.541 0.000 0.000) 0.541 0.768 ( 0.636 0.000 0.000) 0.636 0.770 ( 0.223 0.000 0.000) 0.223 0.772 ( 2.351 0.000 0.000) 2.351 0.787 ( 1.229 0.000 0.000) 1.229 0.799 ( 0.713 0.000 0.000) 0.713 0.803 ( 0.377 0.000 0.000) 0.377 0.815 ( -2.568 0.000 0.000) 2.568 0.831 ( 0.126 0.000 0.000) 0.126 0.837 ( 1.770 0.000 0.000) 1.770 0.848 ( -2.228 0.000 0.000) 2.228 0.853 ( 1.727 0.000 0.000) 1.727 0.861 ( 2.285 0.000 0.000) 2.285 0.871 ( -2.625 0.000 0.000) 2.625 0.890 ( -0.636 0.000 0.000) 0.636 0.895 ( 0.731 0.000 0.000) 0.731 0.908 ( 0.486 0.000 0.000) 0.486 0.909 ( -1.237 0.000 0.000) 1.237 0.912 ( -0.690 0.000 0.000) 0.690 0.913 ( 1.730 0.000 0.000) 1.730 0.931 ( -2.208 0.000 0.000) 2.208 0.938 ( -0.755 0.000 0.000) 0.755 0.948 ( -4.432 0.000 0.000) 4.432 0.963 ( -1.309 0.000 0.000) 1.309 0.967 ( 0.397 0.000 0.000) 0.397 0.976 ( 2.852 0.000 0.000) 2.852 0.984 ( -0.943 0.000 0.000) 0.943 0.993 ( 1.132 0.000 0.000) 1.132 0.993 ( 0.376 0.000 0.000) 0.376 0.997 ( 1.871 0.000 0.000) 1.871 1.005 ( 0.739 0.000 0.000) 0.739 1.011 ( -0.087 0.000 0.000) 0.087 1.015 ( 0.646 0.000 0.000) 0.646 1.029 ( 0.798 0.000 0.000) 0.798 1.035 ( 0.185 0.000 0.000) 0.185 1.035 ( 0.940 0.000 0.000) 0.940 1.049 ( 0.549 0.000 0.000) 0.549 1.070 ( -0.814 0.000 0.000) 0.814 1.071 ( 1.257 0.000 0.000) 1.257 1.072 ( 0.323 0.000 0.000) 0.323 1.076 ( -1.482 0.000 0.000) 1.482 1.078 ( 1.002 0.000 0.000) 1.002 1.079 ( -2.934 0.000 0.000) 2.934 1.081 ( -1.392 0.000 0.000) 1.392 1.090 ( 0.544 0.000 0.000) 0.544 1.093 ( 0.113 0.000 0.000) 0.113 1.103 ( -0.484 0.000 0.000) 0.484 1.110 ( -1.172 0.000 0.000) 1.172 1.120 ( 0.493 0.000 0.000) 0.493 1.134 ( -0.024 0.000 0.000) 0.024 1.137 ( 3.031 0.000 0.000) 3.031 1.141 ( 1.464 0.000 0.000) 1.464 1.149 ( 0.021 0.000 0.000) 0.021 1.151 ( 0.407 0.000 0.000) 0.407 1.173 ( 0.640 0.000 0.000) 0.640 1.177 ( 0.135 0.000 0.000) 0.135 1.182 ( -0.886 0.000 0.000) 0.886 1.186 ( -0.038 0.000 0.000) 0.038 1.195 ( -1.314 0.000 0.000) 1.314 1.204 ( -0.137 0.000 0.000) 0.137 1.208 ( -3.120 0.000 0.000) 3.120 1.222 ( 1.040 0.000 0.000) 1.040 1.227 ( 0.161 0.000 0.000) 0.161 1.239 ( -1.209 0.000 0.000) 1.209 1.240 ( 0.405 0.000 0.000) 0.405 1.246 ( -2.183 0.000 0.000) 2.183 1.255 ( -2.769 0.000 0.000) 2.769 1.264 ( -2.044 0.000 0.000) 2.044 1.284 ( -0.660 0.000 0.000) 0.660 1.288 ( -0.526 0.000 0.000) 0.526 1.300 ( 0.503 0.000 0.000) 0.503 1.310 ( -0.848 0.000 0.000) 0.848 1.315 ( -0.666 0.000 0.000) 0.666 1.316 ( 0.482 0.000 0.000) 0.482 1.323 ( 1.020 0.000 0.000) 1.020 1.324 ( -0.489 0.000 0.000) 0.489 1.334 ( 0.370 0.000 0.000) 0.370 1.344 ( 0.000 0.000 0.000) 0.000 1.351 ( 1.531 0.000 0.000) 1.531 1.352 ( -1.223 0.000 0.000) 1.223 1.360 ( 1.407 0.000 0.000) 1.407 1.360 ( -1.483 0.000 0.000) 1.483 1.364 ( 0.831 0.000 0.000) 0.831 1.382 ( 0.923 0.000 0.000) 0.923 1.383 ( 0.899 0.000 0.000) 0.899 1.394 ( 0.128 0.000 0.000) 0.128 1.408 ( -0.027 0.000 0.000) 0.027 1.413 ( 1.731 0.000 0.000) 1.731 1.420 ( 2.244 0.000 0.000) 2.244 1.426 ( 2.612 0.000 0.000) 2.612 1.433 ( -1.201 0.000 0.000) 1.201 1.434 ( -0.542 0.000 0.000) 0.542 1.444 ( -0.110 0.000 0.000) 0.110 1.444 ( 1.192 0.000 0.000) 1.192 1.444 ( 0.671 0.000 0.000) 0.671 1.465 ( 3.702 0.000 0.000) 3.702 1.472 ( 1.956 0.000 0.000) 1.956 1.482 ( 2.009 0.000 0.000) 2.009 1.486 ( 1.497 0.000 0.000) 1.497 1.496 ( -0.387 0.000 0.000) 0.387 1.520 ( -0.131 0.000 0.000) 0.131 1.526 ( 2.953 0.000 0.000) 2.953 1.527 ( 2.014 0.000 0.000) 2.014 1.535 ( -0.371 0.000 0.000) 0.371 1.556 ( -0.993 0.000 0.000) 0.993 1.569 ( -3.608 0.000 0.000) 3.608 1.580 ( 1.798 0.000 0.000) 1.798 1.586 ( -1.857 0.000 0.000) 1.857 1.592 ( -1.472 0.000 0.000) 1.472 1.603 ( -0.598 0.000 0.000) 0.598 1.609 ( 0.188 0.000 0.000) 0.188 1.610 ( 1.558 0.000 0.000) 1.558 1.624 ( 0.166 0.000 0.000) 0.166 1.629 ( -3.053 0.000 0.000) 3.053 1.629 ( -0.877 0.000 0.000) 0.877 1.649 ( -1.261 0.000 0.000) 1.261 1.657 ( 0.560 0.000 0.000) 0.560 1.673 ( -1.330 0.000 0.000) 1.330 1.676 ( 1.470 0.000 0.000) 1.470 1.700 ( 0.119 0.000 0.000) 0.119 1.709 ( -0.573 0.000 0.000) 0.573 1.710 ( 0.514 0.000 0.000) 0.514 1.732 ( -2.460 0.000 0.000) 2.460 1.739 ( 0.961 0.000 0.000) 0.961 1.743 ( 1.664 0.000 0.000) 1.664 1.766 ( -0.463 0.000 0.000) 0.463 1.772 ( -0.142 0.000 0.000) 0.142 1.772 ( 0.724 0.000 0.000) 0.724 1.788 ( -2.032 0.000 0.000) 2.032 1.789 ( 2.127 0.000 0.000) 2.127 1.803 ( -1.559 0.000 0.000) 1.559 1.807 ( -0.541 0.000 0.000) 0.541 1.813 ( 1.827 0.000 0.000) 1.827 1.816 ( -0.579 0.000 0.000) 0.579 1.825 ( 0.658 0.000 0.000) 0.658 1.836 ( -0.320 0.000 0.000) 0.320 1.840 ( 0.093 0.000 0.000) 0.093 1.874 ( 0.390 0.000 0.000) 0.390 1.877 ( 1.777 0.000 0.000) 1.777 1.890 ( 2.087 0.000 0.000) 2.087 1.906 ( 2.211 0.000 0.000) 2.211 1.924 ( 0.473 0.000 0.000) 0.473 1.936 ( -2.165 0.000 0.000) 2.165 1.961 ( 1.113 0.000 0.000) 1.113 2.005 ( -0.079 0.000 0.000) 0.079 2.021 ( -2.198 0.000 0.000) 2.198 2.031 ( -3.058 0.000 0.000) 3.058 2.032 ( -0.552 0.000 0.000) 0.552 2.053 ( -1.016 0.000 0.000) 1.016 2.099 ( 0.168 0.000 0.000) 0.168 2.120 ( -2.451 0.000 0.000) 2.451 2.131 ( -2.693 0.000 0.000) 2.693 2.258 ( -2.748 0.000 0.000) 2.748 3.469 ( 0.133 0.000 0.000) 0.133 3.472 ( -0.091 0.000 0.000) 0.091 3.479 ( 0.326 0.000 0.000) 0.326 3.481 ( -0.291 0.000 0.000) 0.291 3.485 ( 0.184 0.000 0.000) 0.184 3.494 ( -0.510 0.000 0.000) 0.510 3.500 ( -0.399 0.000 0.000) 0.399 3.506 ( -0.473 0.000 0.000) 0.473 3.544 ( 0.882 0.000 0.000) 0.882 3.547 ( 0.815 0.000 0.000) 0.815 3.593 ( -0.231 0.000 0.000) 0.231 3.595 ( -0.712 0.000 0.000) 0.712 3.597 ( -0.270 0.000 0.000) 0.270 3.605 ( -0.331 0.000 0.000) 0.331 3.620 ( 0.278 0.000 0.000) 0.278 3.664 ( -0.465 0.000 0.000) 0.465 3.708 ( -0.481 0.000 0.000) 0.481 3.713 ( -0.418 0.000 0.000) 0.418 3.724 ( 0.149 0.000 0.000) 0.149 3.725 ( 0.713 0.000 0.000) 0.713 3.737 ( -0.107 0.000 0.000) 0.107 3.762 ( 1.201 0.000 0.000) 1.201 3.811 ( -1.267 0.000 0.000) 1.267 3.825 ( -0.455 0.000 0.000) 0.455 3.995 ( 0.099 0.000 0.000) 0.099 4.015 ( -0.499 0.000 0.000) 0.499 4.028 ( -1.306 0.000 0.000) 1.306 4.094 ( -3.033 0.000 0.000) 3.033 4.274 ( 1.016 0.000 0.000) 1.016 4.285 ( 1.126 0.000 0.000) 1.126 4.293 ( 0.181 0.000 0.000) 0.181 4.312 ( 0.052 0.000 0.000) 0.052 ======================= Grid point 2 (3/12) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( 5.972 0.000 0.000) 5.972 0.380 ( 6.058 0.000 0.000) 6.058 0.412 ( -2.704 0.000 0.000) 2.704 0.430 ( -1.985 0.000 0.000) 1.985 0.438 ( -0.102 0.000 0.000) 0.102 0.461 ( -1.155 0.000 0.000) 1.155 0.483 ( 1.561 0.000 0.000) 1.561 0.492 ( -1.450 0.000 0.000) 1.450 0.524 ( 0.429 0.000 0.000) 0.429 0.532 ( -0.233 0.000 0.000) 0.233 0.538 ( 0.906 0.000 0.000) 0.906 0.540 ( 0.346 0.000 0.000) 0.346 0.548 ( 0.403 0.000 0.000) 0.403 0.572 ( -2.126 0.000 0.000) 2.126 0.574 ( -0.250 0.000 0.000) 0.250 0.608 ( -1.765 0.000 0.000) 1.765 0.614 ( 1.109 0.000 0.000) 1.109 0.621 ( 4.201 0.000 0.000) 4.201 0.634 ( -0.424 0.000 0.000) 0.424 0.643 ( -3.139 0.000 0.000) 3.139 0.654 ( 2.070 0.000 0.000) 2.070 0.662 ( 1.103 0.000 0.000) 1.103 0.693 ( 0.255 0.000 0.000) 0.255 0.698 ( -0.372 0.000 0.000) 0.372 0.704 ( 0.215 0.000 0.000) 0.215 0.712 ( 1.294 0.000 0.000) 1.294 0.721 ( 1.544 0.000 0.000) 1.544 0.728 ( 0.189 0.000 0.000) 0.189 0.728 ( 1.431 0.000 0.000) 1.431 0.755 ( -1.193 0.000 0.000) 1.193 0.756 ( -0.551 0.000 0.000) 0.551 0.767 ( -1.457 0.000 0.000) 1.457 0.777 ( 0.999 0.000 0.000) 0.999 0.785 ( 1.121 0.000 0.000) 1.121 0.798 ( 0.706 0.000 0.000) 0.706 0.800 ( -0.125 0.000 0.000) 0.125 0.802 ( 0.726 0.000 0.000) 0.726 0.804 ( -0.583 0.000 0.000) 0.583 0.821 ( 2.844 0.000 0.000) 2.844 0.829 ( -1.345 0.000 0.000) 1.345 0.829 ( 1.453 0.000 0.000) 1.453 0.834 ( -1.189 0.000 0.000) 1.189 0.863 ( -0.545 0.000 0.000) 0.545 0.868 ( -0.732 0.000 0.000) 0.732 0.868 ( -0.827 0.000 0.000) 0.827 0.870 ( -0.757 0.000 0.000) 0.757 0.896 ( 1.436 0.000 0.000) 1.436 0.899 ( 0.829 0.000 0.000) 0.829 0.905 ( 1.706 0.000 0.000) 1.706 0.914 ( 0.961 0.000 0.000) 0.961 0.920 ( 0.063 0.000 0.000) 0.063 0.928 ( 2.974 0.000 0.000) 2.974 0.930 ( -1.359 0.000 0.000) 1.359 0.930 ( -1.163 0.000 0.000) 1.163 0.941 ( -1.847 0.000 0.000) 1.847 0.951 ( -2.630 0.000 0.000) 2.630 0.962 ( -0.307 0.000 0.000) 0.307 0.981 ( 1.627 0.000 0.000) 1.627 0.989 ( -0.405 0.000 0.000) 0.405 0.993 ( 0.136 0.000 0.000) 0.136 0.999 ( 0.650 0.000 0.000) 0.650 1.001 ( 0.170 0.000 0.000) 0.170 1.014 ( -3.831 0.000 0.000) 3.831 1.030 ( -2.603 0.000 0.000) 2.603 1.034 ( -1.690 0.000 0.000) 1.690 1.042 ( -0.506 0.000 0.000) 0.506 1.044 ( 0.939 0.000 0.000) 0.939 1.044 ( 0.056 0.000 0.000) 0.056 1.049 ( -0.779 0.000 0.000) 0.779 1.062 ( 0.044 0.000 0.000) 0.044 1.065 ( -0.550 0.000 0.000) 0.550 1.068 ( -1.595 0.000 0.000) 1.595 1.071 ( -2.011 0.000 0.000) 2.011 1.074 ( 1.959 0.000 0.000) 1.959 1.079 ( -3.067 0.000 0.000) 3.067 1.092 ( 1.334 0.000 0.000) 1.334 1.093 ( -0.814 0.000 0.000) 0.814 1.108 ( 1.368 0.000 0.000) 1.368 1.114 ( 3.005 0.000 0.000) 3.005 1.117 ( 0.459 0.000 0.000) 0.459 1.133 ( 2.025 0.000 0.000) 2.025 1.141 ( 0.609 0.000 0.000) 0.609 1.152 ( -1.290 0.000 0.000) 1.290 1.160 ( -0.986 0.000 0.000) 0.986 1.161 ( -0.860 0.000 0.000) 0.860 1.164 ( -0.436 0.000 0.000) 0.436 1.166 ( 0.893 0.000 0.000) 0.893 1.174 ( -1.210 0.000 0.000) 1.210 1.174 ( 0.278 0.000 0.000) 0.278 1.186 ( 0.660 0.000 0.000) 0.660 1.198 ( 0.525 0.000 0.000) 0.525 1.215 ( 0.110 0.000 0.000) 0.110 1.216 ( -0.868 0.000 0.000) 0.868 1.221 ( 2.375 0.000 0.000) 2.375 1.235 ( 0.133 0.000 0.000) 0.133 1.237 ( 0.384 0.000 0.000) 0.384 1.254 ( 0.105 0.000 0.000) 0.105 1.256 ( -1.052 0.000 0.000) 1.052 1.258 ( -1.979 0.000 0.000) 1.979 1.270 ( 1.267 0.000 0.000) 1.267 1.273 ( 0.624 0.000 0.000) 0.624 1.277 ( 1.143 0.000 0.000) 1.143 1.295 ( -2.081 0.000 0.000) 2.081 1.311 ( -0.688 0.000 0.000) 0.688 1.327 ( 0.543 0.000 0.000) 0.543 1.331 ( 1.653 0.000 0.000) 1.653 1.335 ( 0.481 0.000 0.000) 0.481 1.337 ( 1.427 0.000 0.000) 1.427 1.348 ( -1.856 0.000 0.000) 1.856 1.351 ( 0.204 0.000 0.000) 0.204 1.353 ( 0.741 0.000 0.000) 0.741 1.357 ( -2.016 0.000 0.000) 2.016 1.380 ( 3.080 0.000 0.000) 3.080 1.395 ( 0.563 0.000 0.000) 0.563 1.397 ( 2.293 0.000 0.000) 2.293 1.405 ( 0.633 0.000 0.000) 0.633 1.409 ( 0.421 0.000 0.000) 0.421 1.416 ( -0.272 0.000 0.000) 0.272 1.424 ( 2.088 0.000 0.000) 2.088 1.428 ( -0.974 0.000 0.000) 0.974 1.434 ( 0.111 0.000 0.000) 0.111 1.439 ( 0.653 0.000 0.000) 0.653 1.442 ( -0.293 0.000 0.000) 0.293 1.453 ( -0.511 0.000 0.000) 0.511 1.454 ( -0.384 0.000 0.000) 0.384 1.475 ( -2.975 0.000 0.000) 2.975 1.478 ( 1.550 0.000 0.000) 1.550 1.488 ( -0.263 0.000 0.000) 0.263 1.495 ( -0.885 0.000 0.000) 0.885 1.503 ( 1.464 0.000 0.000) 1.464 1.506 ( 1.251 0.000 0.000) 1.251 1.509 ( -2.169 0.000 0.000) 2.169 1.527 ( 1.256 0.000 0.000) 1.256 1.536 ( -1.199 0.000 0.000) 1.199 1.538 ( 0.680 0.000 0.000) 0.680 1.566 ( -0.357 0.000 0.000) 0.357 1.569 ( 0.241 0.000 0.000) 0.241 1.580 ( 1.189 0.000 0.000) 1.189 1.583 ( -0.453 0.000 0.000) 0.453 1.584 ( -2.473 0.000 0.000) 2.473 1.592 ( 0.896 0.000 0.000) 0.896 1.594 ( 0.766 0.000 0.000) 0.766 1.595 ( -0.988 0.000 0.000) 0.988 1.609 ( -1.339 0.000 0.000) 1.339 1.618 ( 0.833 0.000 0.000) 0.833 1.629 ( 1.559 0.000 0.000) 1.559 1.639 ( -0.138 0.000 0.000) 0.138 1.663 ( 0.901 0.000 0.000) 0.901 1.674 ( -0.093 0.000 0.000) 0.093 1.686 ( 1.649 0.000 0.000) 1.649 1.692 ( -1.576 0.000 0.000) 1.576 1.697 ( -0.736 0.000 0.000) 0.736 1.705 ( 1.746 0.000 0.000) 1.746 1.731 ( -0.657 0.000 0.000) 0.657 1.740 ( -2.102 0.000 0.000) 2.102 1.751 ( -1.002 0.000 0.000) 1.002 1.764 ( 1.454 0.000 0.000) 1.454 1.774 ( 1.232 0.000 0.000) 1.232 1.789 ( -1.216 0.000 0.000) 1.216 1.793 ( -0.308 0.000 0.000) 0.308 1.795 ( 1.032 0.000 0.000) 1.032 1.798 ( 2.411 0.000 0.000) 2.411 1.805 ( 0.504 0.000 0.000) 0.504 1.807 ( -0.512 0.000 0.000) 0.512 1.836 ( -0.087 0.000 0.000) 0.087 1.838 ( 0.132 0.000 0.000) 0.132 1.839 ( 0.705 0.000 0.000) 0.705 1.856 ( 0.990 0.000 0.000) 0.990 1.868 ( -1.496 0.000 0.000) 1.496 1.888 ( -3.016 0.000 0.000) 3.016 1.897 ( 1.373 0.000 0.000) 1.373 1.915 ( 0.187 0.000 0.000) 0.187 1.922 ( 1.742 0.000 0.000) 1.742 1.930 ( 0.258 0.000 0.000) 0.258 1.949 ( -2.973 0.000 0.000) 2.973 1.969 ( -1.371 0.000 0.000) 1.371 2.002 ( 0.400 0.000 0.000) 0.400 2.019 ( 0.352 0.000 0.000) 0.352 2.025 ( -0.265 0.000 0.000) 0.265 2.026 ( -1.552 0.000 0.000) 1.552 2.073 ( -1.132 0.000 0.000) 1.132 2.084 ( -1.674 0.000 0.000) 1.674 2.124 ( 2.539 0.000 0.000) 2.539 2.190 ( -3.681 0.000 0.000) 3.681 3.473 ( 0.119 0.000 0.000) 0.119 3.474 ( 0.491 0.000 0.000) 0.491 3.476 ( -0.202 0.000 0.000) 0.202 3.486 ( 0.005 0.000 0.000) 0.005 3.486 ( -0.393 0.000 0.000) 0.393 3.487 ( 0.259 0.000 0.000) 0.259 3.491 ( -0.475 0.000 0.000) 0.475 3.492 ( -0.612 0.000 0.000) 0.612 3.566 ( 1.046 0.000 0.000) 1.046 3.568 ( 1.361 0.000 0.000) 1.361 3.582 ( -0.354 0.000 0.000) 0.354 3.587 ( -0.470 0.000 0.000) 0.470 3.589 ( -0.451 0.000 0.000) 0.451 3.592 ( -0.939 0.000 0.000) 0.939 3.631 ( 0.808 0.000 0.000) 0.808 3.650 ( -0.947 0.000 0.000) 0.947 3.701 ( -0.094 0.000 0.000) 0.094 3.704 ( -0.337 0.000 0.000) 0.337 3.728 ( 0.223 0.000 0.000) 0.223 3.733 ( -0.243 0.000 0.000) 0.243 3.746 ( 1.417 0.000 0.000) 1.417 3.779 ( -1.761 0.000 0.000) 1.761 3.789 ( 1.316 0.000 0.000) 1.316 3.811 ( -0.900 0.000 0.000) 0.900 4.004 ( 0.955 0.000 0.000) 0.955 4.005 ( -0.345 0.000 0.000) 0.345 4.006 ( -0.617 0.000 0.000) 0.617 4.037 ( -2.374 0.000 0.000) 2.374 4.296 ( 0.960 0.000 0.000) 0.960 4.297 ( 0.215 0.000 0.000) 0.215 4.298 ( 0.210 0.000 0.000) 0.210 4.309 ( -0.402 0.000 0.000) 0.402 ======================= Grid point 5 (4/12) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.170 ( 0.000 9.108 0.000) 9.108 0.195 ( 0.000 10.356 0.000) 10.356 0.281 ( 0.000 15.097 0.000) 15.097 0.320 ( 0.000 -7.392 0.000) 7.392 0.362 ( 0.000 -7.947 0.000) 7.947 0.456 ( 0.000 2.599 0.000) 2.599 0.501 ( 0.000 -4.732 0.000) 4.732 0.503 ( 0.000 0.919 0.000) 0.919 0.517 ( 0.000 2.023 0.000) 2.023 0.527 ( 0.000 -0.100 0.000) 0.100 0.536 ( 0.000 -5.434 0.000) 5.434 0.546 ( 0.000 -3.524 0.000) 3.524 0.557 ( 0.000 -1.880 0.000) 1.880 0.560 ( 0.000 -1.544 0.000) 1.544 0.593 ( 0.000 1.695 0.000) 1.695 0.593 ( 0.000 -0.052 0.000) 0.052 0.604 ( 0.000 1.000 0.000) 1.000 0.605 ( 0.000 -1.038 0.000) 1.038 0.607 ( 0.000 0.096 0.000) 0.096 0.634 ( 0.000 -2.517 0.000) 2.517 0.637 ( 0.000 -0.615 0.000) 0.615 0.650 ( 0.000 -2.368 0.000) 2.368 0.684 ( 0.000 2.595 0.000) 2.595 0.691 ( 0.000 0.762 0.000) 0.762 0.705 ( 0.000 0.865 0.000) 0.865 0.710 ( 0.000 0.631 0.000) 0.631 0.717 ( 0.000 0.264 0.000) 0.264 0.723 ( 0.000 -0.686 0.000) 0.686 0.727 ( 0.000 -0.479 0.000) 0.479 0.743 ( 0.000 -1.592 0.000) 1.592 0.764 ( 0.000 0.296 0.000) 0.296 0.769 ( 0.000 0.425 0.000) 0.425 0.778 ( 0.000 1.069 0.000) 1.069 0.783 ( 0.000 0.084 0.000) 0.084 0.786 ( 0.000 0.895 0.000) 0.895 0.795 ( 0.000 1.626 0.000) 1.626 0.797 ( 0.000 1.210 0.000) 1.210 0.800 ( 0.000 -1.186 0.000) 1.186 0.824 ( 0.000 0.065 0.000) 0.065 0.831 ( 0.000 2.536 0.000) 2.536 0.841 ( 0.000 1.502 0.000) 1.502 0.844 ( 0.000 -1.843 0.000) 1.843 0.865 ( 0.000 0.920 0.000) 0.920 0.866 ( 0.000 -1.271 0.000) 1.271 0.871 ( 0.000 -2.081 0.000) 2.081 0.889 ( 0.000 -1.146 0.000) 1.146 0.892 ( 0.000 0.315 0.000) 0.315 0.903 ( 0.000 0.565 0.000) 0.565 0.914 ( 0.000 1.946 0.000) 1.946 0.917 ( 0.000 -2.196 0.000) 2.196 0.918 ( 0.000 -0.366 0.000) 0.366 0.936 ( 0.000 1.945 0.000) 1.945 0.945 ( 0.000 0.506 0.000) 0.506 0.947 ( 0.000 -2.175 0.000) 2.175 0.952 ( 0.000 -0.026 0.000) 0.026 0.960 ( 0.000 0.770 0.000) 0.770 0.967 ( 0.000 -0.370 0.000) 0.370 0.980 ( 0.000 2.750 0.000) 2.750 0.991 ( 0.000 0.561 0.000) 0.561 0.993 ( 0.000 0.008 0.000) 0.008 0.999 ( 0.000 -2.092 0.000) 2.092 1.011 ( 0.000 -0.129 0.000) 0.129 1.013 ( 0.000 -0.821 0.000) 0.821 1.024 ( 0.000 -0.712 0.000) 0.712 1.036 ( 0.000 1.258 0.000) 1.258 1.039 ( 0.000 2.006 0.000) 2.006 1.043 ( 0.000 1.028 0.000) 1.028 1.047 ( 0.000 0.545 0.000) 0.545 1.056 ( 0.000 -0.095 0.000) 0.095 1.057 ( 0.000 0.656 0.000) 0.656 1.068 ( 0.000 -0.687 0.000) 0.687 1.071 ( 0.000 -0.570 0.000) 0.570 1.071 ( 0.000 1.283 0.000) 1.283 1.072 ( 0.000 0.647 0.000) 0.647 1.081 ( 0.000 -3.848 0.000) 3.848 1.087 ( 0.000 -0.332 0.000) 0.332 1.101 ( 0.000 -0.386 0.000) 0.386 1.115 ( 0.000 -1.471 0.000) 1.471 1.115 ( 0.000 1.240 0.000) 1.240 1.127 ( 0.000 0.658 0.000) 0.658 1.132 ( 0.000 0.023 0.000) 0.023 1.133 ( 0.000 -0.817 0.000) 0.817 1.144 ( 0.000 -0.340 0.000) 0.340 1.146 ( 0.000 -1.014 0.000) 1.014 1.157 ( 0.000 0.912 0.000) 0.912 1.160 ( 0.000 2.880 0.000) 2.880 1.164 ( 0.000 -0.516 0.000) 0.516 1.194 ( 0.000 3.411 0.000) 3.411 1.197 ( 0.000 -1.173 0.000) 1.173 1.198 ( 0.000 -1.245 0.000) 1.245 1.202 ( 0.000 -1.316 0.000) 1.316 1.212 ( 0.000 0.054 0.000) 0.054 1.220 ( 0.000 -0.391 0.000) 0.391 1.222 ( 0.000 0.656 0.000) 0.656 1.240 ( 0.000 -0.513 0.000) 0.513 1.247 ( 0.000 -2.079 0.000) 2.079 1.268 ( 0.000 -0.301 0.000) 0.301 1.276 ( 0.000 -1.106 0.000) 1.106 1.283 ( 0.000 1.206 0.000) 1.206 1.285 ( 0.000 -0.127 0.000) 0.127 1.286 ( 0.000 -0.376 0.000) 0.376 1.294 ( 0.000 -0.099 0.000) 0.099 1.299 ( 0.000 0.650 0.000) 0.650 1.310 ( 0.000 0.048 0.000) 0.048 1.313 ( 0.000 0.142 0.000) 0.142 1.324 ( 0.000 0.500 0.000) 0.500 1.326 ( 0.000 -0.721 0.000) 0.721 1.338 ( 0.000 -0.789 0.000) 0.789 1.348 ( 0.000 0.352 0.000) 0.352 1.359 ( 0.000 0.399 0.000) 0.399 1.360 ( 0.000 -0.280 0.000) 0.280 1.367 ( 0.000 2.201 0.000) 2.201 1.374 ( 0.000 -0.235 0.000) 0.235 1.376 ( 0.000 0.429 0.000) 0.429 1.380 ( 0.000 -0.706 0.000) 0.706 1.383 ( 0.000 0.562 0.000) 0.562 1.391 ( 0.000 -0.613 0.000) 0.613 1.398 ( 0.000 0.626 0.000) 0.626 1.398 ( 0.000 1.300 0.000) 1.300 1.411 ( 0.000 -2.347 0.000) 2.347 1.420 ( 0.000 -0.012 0.000) 0.012 1.423 ( 0.000 -2.326 0.000) 2.326 1.429 ( 0.000 2.095 0.000) 2.095 1.433 ( 0.000 1.419 0.000) 1.419 1.445 ( 0.000 -0.335 0.000) 0.335 1.453 ( 0.000 2.637 0.000) 2.637 1.461 ( 0.000 1.838 0.000) 1.838 1.462 ( 0.000 -1.264 0.000) 1.264 1.462 ( 0.000 2.145 0.000) 2.145 1.471 ( 0.000 -0.208 0.000) 0.208 1.491 ( 0.000 -0.349 0.000) 0.349 1.511 ( 0.000 2.241 0.000) 2.241 1.514 ( 0.000 -2.601 0.000) 2.601 1.531 ( 0.000 1.093 0.000) 1.093 1.536 ( 0.000 -0.326 0.000) 0.326 1.549 ( 0.000 -0.793 0.000) 0.793 1.552 ( 0.000 -1.772 0.000) 1.772 1.552 ( 0.000 -2.396 0.000) 2.396 1.603 ( 0.000 0.704 0.000) 0.704 1.611 ( 0.000 -0.172 0.000) 0.172 1.619 ( 0.000 -0.797 0.000) 0.797 1.629 ( 0.000 -0.362 0.000) 0.362 1.632 ( 0.000 -0.134 0.000) 0.134 1.633 ( 0.000 0.046 0.000) 0.046 1.637 ( 0.000 0.321 0.000) 0.321 1.639 ( 0.000 -1.259 0.000) 1.259 1.657 ( 0.000 0.543 0.000) 0.543 1.659 ( 0.000 0.184 0.000) 0.184 1.661 ( 0.000 0.052 0.000) 0.052 1.668 ( 0.000 -0.773 0.000) 0.773 1.702 ( 0.000 0.416 0.000) 0.416 1.714 ( 0.000 -0.999 0.000) 0.999 1.727 ( 0.000 0.076 0.000) 0.076 1.730 ( 0.000 -0.250 0.000) 0.250 1.745 ( 0.000 1.157 0.000) 1.157 1.746 ( 0.000 0.979 0.000) 0.979 1.761 ( 0.000 -0.696 0.000) 0.696 1.763 ( 0.000 -0.792 0.000) 0.792 1.765 ( 0.000 0.903 0.000) 0.903 1.778 ( 0.000 -0.198 0.000) 0.198 1.801 ( 0.000 1.235 0.000) 1.235 1.813 ( 0.000 0.092 0.000) 0.092 1.819 ( 0.000 -0.605 0.000) 0.605 1.820 ( 0.000 -0.858 0.000) 0.858 1.827 ( 0.000 1.155 0.000) 1.155 1.838 ( 0.000 1.488 0.000) 1.488 1.843 ( 0.000 -0.598 0.000) 0.598 1.852 ( 0.000 0.777 0.000) 0.777 1.856 ( 0.000 -0.367 0.000) 0.367 1.869 ( 0.000 -0.993 0.000) 0.993 1.888 ( 0.000 0.912 0.000) 0.912 1.897 ( 0.000 2.459 0.000) 2.459 1.912 ( 0.000 -1.644 0.000) 1.644 1.940 ( 0.000 -1.886 0.000) 1.886 1.973 ( 0.000 1.482 0.000) 1.482 1.995 ( 0.000 -0.839 0.000) 0.839 2.037 ( 0.000 0.254 0.000) 0.254 2.044 ( 0.000 -0.490 0.000) 0.490 2.044 ( 0.000 0.482 0.000) 0.482 2.055 ( 0.000 -0.683 0.000) 0.683 2.115 ( 0.000 1.445 0.000) 1.445 2.137 ( 0.000 1.969 0.000) 1.969 2.146 ( 0.000 -1.725 0.000) 1.725 2.173 ( 0.000 -1.747 0.000) 1.747 3.469 ( 0.000 0.255 0.000) 0.255 3.474 ( 0.000 -0.333 0.000) 0.333 3.476 ( 0.000 0.122 0.000) 0.122 3.478 ( 0.000 -0.093 0.000) 0.093 3.491 ( 0.000 0.543 0.000) 0.543 3.501 ( 0.000 -0.425 0.000) 0.425 3.505 ( 0.000 0.124 0.000) 0.124 3.508 ( 0.000 -0.195 0.000) 0.195 3.543 ( 0.000 0.742 0.000) 0.742 3.559 ( 0.000 -0.835 0.000) 0.835 3.582 ( 0.000 0.655 0.000) 0.655 3.594 ( 0.000 -0.594 0.000) 0.594 3.596 ( 0.000 0.237 0.000) 0.237 3.601 ( 0.000 -0.293 0.000) 0.293 3.611 ( 0.000 0.269 0.000) 0.269 3.616 ( 0.000 -0.230 0.000) 0.230 3.704 ( 0.000 0.358 0.000) 0.358 3.711 ( 0.000 -0.370 0.000) 0.370 3.714 ( 0.000 0.107 0.000) 0.107 3.719 ( 0.000 -0.341 0.000) 0.341 3.729 ( 0.000 0.809 0.000) 0.809 3.743 ( 0.000 -0.640 0.000) 0.640 3.838 ( 0.000 1.350 0.000) 1.350 3.866 ( 0.000 -1.479 0.000) 1.479 4.003 ( 0.000 0.748 0.000) 0.748 4.016 ( 0.000 -0.511 0.000) 0.511 4.099 ( 0.000 1.646 0.000) 1.646 4.136 ( 0.000 -2.187 0.000) 2.187 4.270 ( 0.000 0.713 0.000) 0.713 4.283 ( 0.000 1.319 0.000) 1.319 4.284 ( 0.000 -0.718 0.000) 0.718 4.303 ( 0.000 -0.833 0.000) 0.833 ======================= Grid point 6 (5/12) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.208 ( 6.087 4.163 0.000) 7.375 0.245 ( 5.652 6.108 0.000) 8.322 0.336 ( -0.434 -8.309 0.000) 8.320 0.359 ( 3.262 -5.938 0.000) 6.775 0.455 ( 7.623 7.534 0.000) 10.717 0.471 ( 3.568 3.652 0.000) 5.106 0.501 ( -1.111 0.445 0.000) 1.197 0.504 ( -1.228 1.902 0.000) 2.264 0.513 ( -0.552 -0.020 0.000) 0.552 0.529 ( -0.350 -2.854 0.000) 2.875 0.546 ( -1.055 -2.040 0.000) 2.296 0.548 ( 1.467 1.592 0.000) 2.165 0.558 ( 0.674 -1.368 0.000) 1.524 0.570 ( -0.223 0.952 0.000) 0.978 0.591 ( 2.069 2.045 0.000) 2.909 0.592 ( 0.545 -1.798 0.000) 1.879 0.605 ( 0.722 0.964 0.000) 1.204 0.626 ( -1.062 0.859 0.000) 1.366 0.637 ( 1.348 -1.184 0.000) 1.794 0.643 ( 1.434 0.278 0.000) 1.460 0.649 ( -0.318 -0.912 0.000) 0.966 0.662 ( 1.524 -3.265 0.000) 3.603 0.680 ( 0.100 0.052 0.000) 0.113 0.694 ( -0.108 -0.138 0.000) 0.175 0.695 ( -0.094 -0.631 0.000) 0.638 0.702 ( -1.758 -1.819 0.000) 2.530 0.704 ( 0.478 0.637 0.000) 0.797 0.710 ( 0.242 -0.753 0.000) 0.791 0.723 ( 1.233 -1.926 0.000) 2.287 0.725 ( -1.140 -1.182 0.000) 1.642 0.758 ( -2.120 0.898 0.000) 2.302 0.769 ( -1.342 -0.189 0.000) 1.355 0.770 ( 0.565 1.204 0.000) 1.330 0.779 ( 0.090 0.908 0.000) 0.912 0.781 ( 1.251 0.619 0.000) 1.396 0.788 ( -0.765 -0.505 0.000) 0.916 0.798 ( 0.917 1.132 0.000) 1.457 0.813 ( -0.987 1.854 0.000) 2.100 0.819 ( 0.777 -1.422 0.000) 1.620 0.825 ( -0.506 1.066 0.000) 1.180 0.844 ( -0.832 -0.546 0.000) 0.995 0.847 ( -0.968 -1.057 0.000) 1.434 0.853 ( -1.255 0.994 0.000) 1.601 0.859 ( 1.142 0.555 0.000) 1.270 0.872 ( -1.074 -0.636 0.000) 1.248 0.875 ( 0.615 -1.254 0.000) 1.396 0.908 ( -0.724 -0.027 0.000) 0.725 0.909 ( 1.239 1.630 0.000) 2.048 0.914 ( -0.591 0.521 0.000) 0.788 0.918 ( 0.557 0.614 0.000) 0.829 0.921 ( -1.135 -0.814 0.000) 1.397 0.929 ( 0.852 -0.273 0.000) 0.895 0.931 ( -0.075 0.727 0.000) 0.731 0.939 ( -2.210 -0.126 0.000) 2.214 0.949 ( 1.978 -1.105 0.000) 2.265 0.961 ( 0.187 -0.062 0.000) 0.197 0.973 ( -0.545 -0.836 0.000) 0.998 0.982 ( 0.464 -1.078 0.000) 1.173 0.991 ( -0.968 0.104 0.000) 0.974 0.994 ( -1.704 0.715 0.000) 1.848 1.006 ( -0.152 -0.970 0.000) 0.982 1.006 ( -0.316 0.653 0.000) 0.725 1.017 ( 0.044 -0.568 0.000) 0.569 1.026 ( -0.965 -1.468 0.000) 1.757 1.027 ( -0.828 0.932 0.000) 1.247 1.031 ( 2.272 2.698 0.000) 3.528 1.040 ( -1.723 0.238 0.000) 1.739 1.045 ( -0.016 0.210 0.000) 0.211 1.057 ( -1.238 -1.224 0.000) 1.741 1.058 ( -0.527 -1.483 0.000) 1.574 1.068 ( 1.870 1.628 0.000) 2.479 1.072 ( 1.124 -0.049 0.000) 1.125 1.080 ( 0.599 0.374 0.000) 0.706 1.082 ( 1.125 1.089 0.000) 1.566 1.086 ( 0.680 -0.748 0.000) 1.011 1.090 ( -1.519 0.390 0.000) 1.568 1.095 ( 0.455 -0.321 0.000) 0.557 1.104 ( -0.679 -0.404 0.000) 0.790 1.118 ( -0.083 -0.045 0.000) 0.094 1.119 ( 1.265 -1.291 0.000) 1.807 1.127 ( -0.043 -0.101 0.000) 0.110 1.135 ( 2.225 -0.324 0.000) 2.249 1.147 ( -0.042 0.433 0.000) 0.436 1.160 ( 0.441 0.042 0.000) 0.443 1.164 ( 0.044 1.544 0.000) 1.545 1.166 ( -0.684 -0.225 0.000) 0.720 1.178 ( -0.749 -0.668 0.000) 1.004 1.185 ( -0.496 0.608 0.000) 0.785 1.192 ( 1.665 0.413 0.000) 1.715 1.198 ( -0.592 0.595 0.000) 0.839 1.201 ( -1.172 -1.098 0.000) 1.606 1.209 ( -0.010 0.304 0.000) 0.304 1.212 ( -1.173 -0.027 0.000) 1.173 1.217 ( -0.884 0.045 0.000) 0.885 1.218 ( -1.153 -0.603 0.000) 1.302 1.244 ( 0.608 -0.882 0.000) 1.071 1.257 ( -1.887 -1.109 0.000) 2.189 1.260 ( -2.121 1.429 0.000) 2.557 1.277 ( 1.267 -1.558 0.000) 2.008 1.280 ( -0.544 0.306 0.000) 0.624 1.294 ( -0.405 1.077 0.000) 1.151 1.297 ( -1.318 2.447 0.000) 2.779 1.311 ( -1.072 -0.419 0.000) 1.150 1.317 ( 0.236 0.291 0.000) 0.375 1.318 ( 2.524 0.195 0.000) 2.532 1.320 ( -0.386 0.102 0.000) 0.399 1.325 ( 1.283 0.236 0.000) 1.305 1.337 ( -0.966 -0.028 0.000) 0.966 1.337 ( -1.779 -0.670 0.000) 1.901 1.340 ( 0.217 -0.696 0.000) 0.729 1.347 ( -0.181 0.091 0.000) 0.203 1.361 ( 0.921 0.547 0.000) 1.071 1.368 ( -0.863 -0.206 0.000) 0.887 1.380 ( 0.437 1.365 0.000) 1.433 1.385 ( 1.276 -1.219 0.000) 1.765 1.391 ( 1.941 1.334 0.000) 2.355 1.401 ( 0.856 0.421 0.000) 0.954 1.411 ( 1.771 -1.030 0.000) 2.049 1.417 ( 0.282 -0.641 0.000) 0.700 1.420 ( 1.463 0.275 0.000) 1.488 1.430 ( 0.777 -0.010 0.000) 0.777 1.431 ( 0.708 0.178 0.000) 0.730 1.436 ( 0.049 0.112 0.000) 0.123 1.440 ( 0.314 0.375 0.000) 0.489 1.445 ( 1.281 0.739 0.000) 1.479 1.460 ( 0.530 0.787 0.000) 0.949 1.468 ( 1.054 -0.351 0.000) 1.111 1.472 ( 1.231 0.504 0.000) 1.330 1.488 ( 1.263 0.747 0.000) 1.467 1.494 ( 1.025 0.063 0.000) 1.026 1.510 ( -0.562 -2.072 0.000) 2.147 1.513 ( 2.505 -1.113 0.000) 2.741 1.518 ( -1.760 1.297 0.000) 2.186 1.523 ( -0.485 0.106 0.000) 0.497 1.527 ( -0.719 -0.732 0.000) 1.027 1.531 ( -0.619 -1.153 0.000) 1.309 1.580 ( -2.239 1.114 0.000) 2.501 1.585 ( 1.936 0.385 0.000) 1.974 1.594 ( -1.146 0.049 0.000) 1.147 1.594 ( -1.323 0.183 0.000) 1.335 1.594 ( 0.943 -0.159 0.000) 0.956 1.610 ( -1.652 0.993 0.000) 1.928 1.612 ( 0.033 -0.964 0.000) 0.964 1.616 ( -0.357 0.509 0.000) 0.622 1.626 ( -1.740 -0.400 0.000) 1.785 1.634 ( -0.769 -1.282 0.000) 1.495 1.638 ( -0.160 1.238 0.000) 1.248 1.670 ( 0.529 -1.745 0.000) 1.823 1.673 ( 1.828 0.536 0.000) 1.905 1.676 ( 2.382 0.170 0.000) 2.388 1.697 ( -0.690 1.203 0.000) 1.387 1.711 ( -1.470 0.512 0.000) 1.556 1.717 ( -0.699 -0.121 0.000) 0.709 1.727 ( -2.803 -0.737 0.000) 2.899 1.739 ( 0.940 0.527 0.000) 1.077 1.752 ( 1.031 0.073 0.000) 1.034 1.771 ( 0.126 -0.415 0.000) 0.434 1.771 ( -0.335 -0.285 0.000) 0.440 1.774 ( 0.057 0.269 0.000) 0.275 1.775 ( 0.544 0.354 0.000) 0.649 1.780 ( 0.087 -0.539 0.000) 0.546 1.793 ( 0.152 -1.050 0.000) 1.061 1.816 ( -0.118 1.079 0.000) 1.085 1.826 ( -1.223 0.973 0.000) 1.563 1.829 ( 0.553 0.672 0.000) 0.871 1.832 ( 0.062 0.324 0.000) 0.330 1.838 ( 0.527 0.584 0.000) 0.787 1.855 ( -0.205 0.456 0.000) 0.500 1.868 ( 1.274 -0.393 0.000) 1.333 1.880 ( 0.184 -0.209 0.000) 0.279 1.899 ( 0.321 0.980 0.000) 1.031 1.900 ( 1.488 0.419 0.000) 1.545 1.921 ( 0.744 -0.980 0.000) 1.230 1.924 ( -1.366 -1.305 0.000) 1.889 1.965 ( 0.094 1.092 0.000) 1.096 1.990 ( -1.076 -1.373 0.000) 1.744 2.029 ( -0.998 1.490 0.000) 1.794 2.038 ( -0.544 0.546 0.000) 0.771 2.048 ( -0.707 -0.509 0.000) 0.872 2.050 ( -1.973 0.104 0.000) 1.976 2.104 ( -0.692 0.625 0.000) 0.932 2.120 ( -2.037 -1.003 0.000) 2.271 2.125 ( -1.478 1.482 0.000) 2.093 2.188 ( -0.153 -5.043 0.000) 5.045 3.471 ( 0.187 0.227 0.000) 0.294 3.474 ( -0.111 0.179 0.000) 0.211 3.476 ( 0.296 -0.266 0.000) 0.398 3.479 ( 0.085 -0.407 0.000) 0.416 3.487 ( -0.335 0.513 0.000) 0.613 3.496 ( -0.383 -0.418 0.000) 0.567 3.499 ( -0.447 0.355 0.000) 0.571 3.504 ( -0.411 -0.209 0.000) 0.461 3.554 ( 0.630 1.034 0.000) 1.211 3.564 ( 0.825 0.993 0.000) 1.291 3.589 ( -0.011 -0.241 0.000) 0.241 3.592 ( -0.413 -0.003 0.000) 0.413 3.593 ( -0.675 -0.111 0.000) 0.684 3.610 ( -0.080 0.431 0.000) 0.438 3.617 ( 0.192 -0.320 0.000) 0.373 3.621 ( 1.478 -3.141 0.000) 3.472 3.706 ( 0.034 0.133 0.000) 0.137 3.713 ( -0.189 0.127 0.000) 0.228 3.713 ( 0.317 -0.656 0.000) 0.729 3.718 ( -0.044 -0.341 0.000) 0.344 3.738 ( 0.828 0.918 0.000) 1.237 3.754 ( 1.076 -0.769 0.000) 1.322 3.824 ( -1.273 1.019 0.000) 1.631 3.840 ( -1.847 -0.219 0.000) 1.860 4.001 ( -0.132 0.546 0.000) 0.562 4.011 ( -0.422 -0.431 0.000) 0.603 4.053 ( -2.789 1.994 0.000) 3.429 4.085 ( -3.282 -1.275 0.000) 3.521 4.279 ( 0.827 0.480 0.000) 0.956 4.288 ( 0.408 -0.457 0.000) 0.613 4.296 ( 0.787 1.019 0.000) 1.287 4.311 ( 0.218 -0.433 0.000) 0.485 ======================= Grid point 7 (6/12) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( 4.245 2.597 0.000) 4.976 0.354 ( 5.919 -0.853 0.000) 5.980 0.377 ( 3.883 -3.383 0.000) 5.150 0.402 ( 0.367 -2.912 0.000) 2.935 0.448 ( -2.434 2.460 0.000) 3.461 0.474 ( -2.098 1.558 0.000) 2.613 0.491 ( -2.251 -2.241 0.000) 3.176 0.508 ( 0.152 -1.070 0.000) 1.080 0.513 ( -0.022 0.727 0.000) 0.728 0.527 ( 1.530 -0.420 0.000) 1.587 0.533 ( -0.282 2.501 0.000) 2.517 0.547 ( 0.262 1.671 0.000) 1.691 0.578 ( -0.598 -1.408 0.000) 1.530 0.583 ( -2.813 1.395 0.000) 3.140 0.583 ( 0.951 0.048 0.000) 0.952 0.611 ( -1.345 -1.590 0.000) 2.082 0.617 ( -0.585 2.140 0.000) 2.219 0.635 ( -1.504 0.933 0.000) 1.769 0.643 ( -0.380 0.252 0.000) 0.456 0.645 ( 3.181 0.954 0.000) 3.321 0.654 ( 0.035 -0.723 0.000) 0.724 0.665 ( 0.556 1.193 0.000) 1.316 0.667 ( 0.683 -1.728 0.000) 1.858 0.688 ( -0.155 -0.931 0.000) 0.944 0.709 ( 0.842 0.335 0.000) 0.906 0.713 ( 0.418 1.172 0.000) 1.244 0.715 ( 1.459 -0.163 0.000) 1.468 0.731 ( -0.441 0.327 0.000) 0.550 0.737 ( 0.804 -1.548 0.000) 1.744 0.738 ( 1.908 1.181 0.000) 2.244 0.750 ( -0.006 -1.507 0.000) 1.507 0.760 ( -0.405 -0.372 0.000) 0.550 0.777 ( 0.684 0.264 0.000) 0.733 0.784 ( 0.528 0.513 0.000) 0.736 0.794 ( 1.019 -1.425 0.000) 1.752 0.800 ( 0.332 1.227 0.000) 1.271 0.807 ( 0.771 -0.895 0.000) 1.181 0.817 ( -0.201 0.068 0.000) 0.212 0.819 ( 1.296 1.134 0.000) 1.722 0.821 ( -1.371 -0.056 0.000) 1.372 0.834 ( 0.876 -1.410 0.000) 1.660 0.834 ( -0.075 0.182 0.000) 0.197 0.844 ( -0.173 -1.308 0.000) 1.320 0.854 ( -0.530 -1.347 0.000) 1.448 0.863 ( -2.553 0.726 0.000) 2.654 0.869 ( -2.434 1.163 0.000) 2.698 0.883 ( -0.638 -0.726 0.000) 0.966 0.898 ( -1.908 -1.449 0.000) 2.396 0.905 ( 1.524 0.066 0.000) 1.525 0.910 ( 2.315 0.225 0.000) 2.326 0.923 ( 0.669 -1.064 0.000) 1.256 0.929 ( 0.317 0.486 0.000) 0.580 0.929 ( 1.829 0.138 0.000) 1.834 0.940 ( -1.335 -0.266 0.000) 1.361 0.958 ( 1.727 2.293 0.000) 2.871 0.965 ( 0.613 1.737 0.000) 1.842 0.978 ( 0.938 0.322 0.000) 0.992 0.984 ( -0.190 0.463 0.000) 0.500 0.989 ( 0.013 -0.093 0.000) 0.093 0.991 ( 0.611 -0.720 0.000) 0.944 1.002 ( -1.556 1.547 0.000) 2.194 1.004 ( -0.392 0.176 0.000) 0.430 1.010 ( -0.423 -2.020 0.000) 2.064 1.013 ( 0.278 -1.101 0.000) 1.136 1.022 ( -1.305 0.440 0.000) 1.377 1.028 ( 2.128 -1.671 0.000) 2.706 1.031 ( -2.094 -0.162 0.000) 2.100 1.040 ( -1.774 -0.143 0.000) 1.780 1.050 ( -0.594 -0.947 0.000) 1.118 1.054 ( -0.355 -1.150 0.000) 1.203 1.056 ( -1.418 -0.403 0.000) 1.475 1.065 ( -2.433 -1.256 0.000) 2.738 1.082 ( -0.502 1.614 0.000) 1.690 1.084 ( 1.394 1.413 0.000) 1.985 1.093 ( 1.669 0.280 0.000) 1.692 1.096 ( -0.190 1.897 0.000) 1.907 1.105 ( -0.605 1.258 0.000) 1.396 1.118 ( 2.015 -0.163 0.000) 2.021 1.119 ( -0.305 1.170 0.000) 1.209 1.129 ( -1.976 1.347 0.000) 2.392 1.134 ( -0.126 -0.417 0.000) 0.435 1.139 ( 1.234 0.531 0.000) 1.343 1.154 ( 0.903 -1.232 0.000) 1.528 1.155 ( -1.105 -0.697 0.000) 1.306 1.158 ( -0.758 -0.088 0.000) 0.763 1.162 ( 0.948 0.077 0.000) 0.952 1.165 ( -0.508 -1.071 0.000) 1.186 1.175 ( -0.436 -0.518 0.000) 0.677 1.178 ( -0.596 -0.787 0.000) 0.987 1.178 ( -0.630 1.530 0.000) 1.655 1.187 ( 0.188 -0.917 0.000) 0.936 1.203 ( -0.599 -1.207 0.000) 1.347 1.209 ( 0.541 1.119 0.000) 1.243 1.213 ( 0.359 0.181 0.000) 0.402 1.228 ( -0.746 -1.742 0.000) 1.895 1.231 ( -0.740 -0.547 0.000) 0.920 1.237 ( 0.337 -0.023 0.000) 0.338 1.259 ( 1.117 -2.397 0.000) 2.645 1.261 ( 0.007 1.025 0.000) 1.025 1.276 ( -1.093 0.374 0.000) 1.155 1.289 ( 0.176 1.353 0.000) 1.365 1.295 ( -0.868 2.235 0.000) 2.397 1.303 ( 0.028 0.670 0.000) 0.670 1.306 ( 0.374 -0.924 0.000) 0.997 1.324 ( 0.334 0.410 0.000) 0.529 1.330 ( 0.376 -0.981 0.000) 1.050 1.337 ( 0.761 -0.456 0.000) 0.887 1.338 ( -1.685 -1.401 0.000) 2.191 1.350 ( 1.725 0.526 0.000) 1.803 1.352 ( 1.147 1.600 0.000) 1.969 1.366 ( 0.345 1.303 0.000) 1.348 1.375 ( 0.990 0.037 0.000) 0.990 1.383 ( 1.122 -0.123 0.000) 1.129 1.397 ( 0.099 1.012 0.000) 1.017 1.399 ( 1.030 -0.770 0.000) 1.286 1.402 ( 1.981 1.602 0.000) 2.548 1.419 ( -0.142 1.557 0.000) 1.563 1.424 ( 0.747 -0.817 0.000) 1.107 1.432 ( 0.502 -0.308 0.000) 0.589 1.434 ( -0.001 0.644 0.000) 0.644 1.442 ( 1.093 0.221 0.000) 1.115 1.443 ( -0.411 0.683 0.000) 0.797 1.445 ( -0.312 0.685 0.000) 0.753 1.458 ( -0.048 -0.330 0.000) 0.333 1.464 ( 0.243 2.106 0.000) 2.120 1.469 ( 1.287 0.674 0.000) 1.453 1.478 ( -1.181 -1.071 0.000) 1.594 1.480 ( -1.059 0.060 0.000) 1.060 1.488 ( -1.408 -1.119 0.000) 1.799 1.491 ( -1.227 -0.033 0.000) 1.228 1.503 ( 0.546 -1.272 0.000) 1.384 1.510 ( 1.204 0.065 0.000) 1.205 1.515 ( -0.460 -1.242 0.000) 1.325 1.539 ( 2.941 -3.829 0.000) 4.828 1.540 ( 0.979 1.563 0.000) 1.844 1.552 ( -0.717 0.207 0.000) 0.746 1.555 ( 0.544 0.085 0.000) 0.551 1.562 ( -0.390 -0.634 0.000) 0.744 1.567 ( 0.038 -0.771 0.000) 0.772 1.579 ( -1.045 -1.192 0.000) 1.585 1.603 ( -0.996 1.053 0.000) 1.450 1.605 ( 0.534 1.275 0.000) 1.383 1.608 ( -0.272 0.857 0.000) 0.899 1.613 ( -0.228 0.376 0.000) 0.440 1.624 ( 0.051 -0.943 0.000) 0.944 1.629 ( 0.838 -1.322 0.000) 1.565 1.633 ( -1.124 0.935 0.000) 1.462 1.643 ( -2.004 -0.476 0.000) 2.059 1.656 ( -1.210 0.700 0.000) 1.398 1.678 ( 0.815 -1.656 0.000) 1.846 1.686 ( -1.860 -0.365 0.000) 1.895 1.699 ( -0.388 -1.222 0.000) 1.282 1.736 ( 2.293 2.642 0.000) 3.498 1.743 ( 0.116 1.162 0.000) 1.168 1.763 ( 0.658 -0.713 0.000) 0.970 1.764 ( -0.302 0.873 0.000) 0.924 1.768 ( -0.307 1.687 0.000) 1.715 1.770 ( 0.413 -1.232 0.000) 1.299 1.773 ( 1.208 0.680 0.000) 1.386 1.789 ( 2.191 -1.242 0.000) 2.518 1.791 ( 0.726 -0.118 0.000) 0.735 1.803 ( 0.001 -0.422 0.000) 0.422 1.805 ( -1.042 1.327 0.000) 1.687 1.820 ( -1.960 0.405 0.000) 2.001 1.832 ( 0.240 -0.219 0.000) 0.325 1.833 ( 0.353 -0.424 0.000) 0.551 1.843 ( -1.185 -0.574 0.000) 1.316 1.844 ( 0.953 -1.155 0.000) 1.497 1.868 ( 0.910 1.661 0.000) 1.894 1.899 ( -0.838 1.192 0.000) 1.458 1.904 ( 2.152 -1.261 0.000) 2.494 1.914 ( 0.407 0.553 0.000) 0.687 1.918 ( -0.323 -0.521 0.000) 0.613 1.926 ( 0.413 -0.437 0.000) 0.601 1.946 ( -2.194 0.592 0.000) 2.272 1.964 ( -2.585 -0.816 0.000) 2.711 2.006 ( -0.009 0.399 0.000) 0.399 2.015 ( -0.314 -0.460 0.000) 0.557 2.025 ( -0.956 0.116 0.000) 0.963 2.027 ( -1.172 -0.034 0.000) 1.173 2.091 ( -0.466 0.813 0.000) 0.937 2.098 ( -0.965 2.701 0.000) 2.868 2.111 ( 1.615 -1.236 0.000) 2.034 2.156 ( -2.420 -3.228 0.000) 4.035 3.475 ( 0.195 0.209 0.000) 0.286 3.477 ( 0.407 0.323 0.000) 0.520 3.480 ( -0.291 0.388 0.000) 0.486 3.481 ( 0.111 -0.404 0.000) 0.419 3.484 ( 0.361 -0.342 0.000) 0.497 3.488 ( -0.404 -0.333 0.000) 0.524 3.490 ( -0.497 0.260 0.000) 0.560 3.493 ( -0.613 -0.055 0.000) 0.616 3.565 ( 0.640 0.426 0.000) 0.769 3.577 ( 0.145 -0.592 0.000) 0.610 3.580 ( -0.748 -0.128 0.000) 0.759 3.581 ( -0.456 -0.198 0.000) 0.497 3.596 ( 0.747 1.723 0.000) 1.878 3.607 ( -0.271 1.069 0.000) 1.103 3.624 ( 0.483 -0.732 0.000) 0.877 3.632 ( -0.115 -1.816 0.000) 1.820 3.706 ( 0.002 0.452 0.000) 0.452 3.708 ( -0.234 0.409 0.000) 0.471 3.718 ( 0.096 -0.936 0.000) 0.941 3.718 ( 0.067 -0.741 0.000) 0.744 3.761 ( 1.408 1.157 0.000) 1.822 3.780 ( 1.385 -0.899 0.000) 1.651 3.793 ( -1.723 1.025 0.000) 2.005 3.808 ( -1.396 -0.521 0.000) 1.490 4.003 ( 0.239 0.004 0.000) 0.239 4.005 ( 0.272 -0.080 0.000) 0.283 4.014 ( -1.181 0.786 0.000) 1.418 4.030 ( -2.066 -0.803 0.000) 2.217 4.297 ( 0.824 0.094 0.000) 0.829 4.298 ( 0.450 0.012 0.000) 0.450 4.304 ( -0.052 0.444 0.000) 0.447 4.309 ( -0.386 -0.122 0.000) 0.405 ======================= Grid point 15 (7/12) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.177 ( 0.000 0.000 9.392) 9.392 0.196 ( 0.000 0.000 10.260) 10.260 0.318 ( 0.000 0.000 12.116) 12.116 0.341 ( 0.000 0.000 -3.149) 3.149 0.367 ( 0.000 0.000 -8.242) 8.242 0.441 ( 0.000 0.000 2.899) 2.899 0.481 ( 0.000 0.000 2.494) 2.494 0.486 ( 0.000 0.000 -1.559) 1.559 0.528 ( 0.000 0.000 0.931) 0.931 0.538 ( 0.000 0.000 -2.603) 2.603 0.544 ( 0.000 0.000 -2.601) 2.601 0.555 ( 0.000 0.000 -1.565) 1.565 0.563 ( 0.000 0.000 -2.754) 2.754 0.592 ( 0.000 0.000 2.112) 2.112 0.593 ( 0.000 0.000 -5.334) 5.334 0.603 ( 0.000 0.000 2.678) 2.678 0.609 ( 0.000 0.000 -0.103) 0.103 0.611 ( 0.000 0.000 1.712) 1.712 0.623 ( 0.000 0.000 -2.889) 2.889 0.625 ( 0.000 0.000 2.016) 2.016 0.654 ( 0.000 0.000 -1.677) 1.677 0.655 ( 0.000 0.000 1.033) 1.033 0.674 ( 0.000 0.000 -2.497) 2.497 0.691 ( 0.000 0.000 -2.377) 2.377 0.696 ( 0.000 0.000 -0.592) 0.592 0.708 ( 0.000 0.000 -2.930) 2.930 0.726 ( 0.000 0.000 1.119) 1.119 0.727 ( 0.000 0.000 2.213) 2.213 0.741 ( 0.000 0.000 -0.194) 0.194 0.747 ( 0.000 0.000 2.488) 2.488 0.752 ( 0.000 0.000 -1.438) 1.438 0.752 ( 0.000 0.000 0.495) 0.495 0.758 ( 0.000 0.000 -0.055) 0.055 0.767 ( 0.000 0.000 0.053) 0.053 0.783 ( 0.000 0.000 0.029) 0.029 0.793 ( 0.000 0.000 0.069) 0.069 0.802 ( 0.000 0.000 1.622) 1.622 0.803 ( 0.000 0.000 1.580) 1.580 0.815 ( 0.000 0.000 0.488) 0.488 0.823 ( 0.000 0.000 1.303) 1.303 0.843 ( 0.000 0.000 -1.213) 1.213 0.853 ( 0.000 0.000 -2.613) 2.613 0.854 ( 0.000 0.000 -0.365) 0.365 0.863 ( 0.000 0.000 1.395) 1.395 0.869 ( 0.000 0.000 0.503) 0.503 0.872 ( 0.000 0.000 -2.373) 2.373 0.874 ( 0.000 0.000 -0.760) 0.760 0.895 ( 0.000 0.000 -0.914) 0.914 0.906 ( 0.000 0.000 -1.342) 1.342 0.912 ( 0.000 0.000 -2.085) 2.085 0.934 ( 0.000 0.000 1.913) 1.913 0.935 ( 0.000 0.000 1.315) 1.315 0.948 ( 0.000 0.000 1.810) 1.810 0.949 ( 0.000 0.000 2.127) 2.127 0.961 ( 0.000 0.000 0.069) 0.069 0.964 ( 0.000 0.000 -1.950) 1.950 0.964 ( 0.000 0.000 0.105) 0.105 0.965 ( 0.000 0.000 0.296) 0.296 0.966 ( 0.000 0.000 0.540) 0.540 0.983 ( 0.000 0.000 -2.315) 2.315 1.001 ( 0.000 0.000 -1.284) 1.284 1.002 ( 0.000 0.000 0.556) 0.556 1.011 ( 0.000 0.000 -0.336) 0.336 1.014 ( 0.000 0.000 0.104) 0.104 1.025 ( 0.000 0.000 -0.358) 0.358 1.027 ( 0.000 0.000 -0.564) 0.564 1.042 ( 0.000 0.000 -0.610) 0.610 1.046 ( 0.000 0.000 0.327) 0.327 1.046 ( 0.000 0.000 0.307) 0.307 1.058 ( 0.000 0.000 -2.775) 2.775 1.068 ( 0.000 0.000 0.422) 0.422 1.070 ( 0.000 0.000 2.057) 2.057 1.070 ( 0.000 0.000 -0.664) 0.664 1.074 ( 0.000 0.000 1.563) 1.563 1.090 ( 0.000 0.000 0.312) 0.312 1.105 ( 0.000 0.000 1.053) 1.053 1.109 ( 0.000 0.000 -0.924) 0.924 1.115 ( 0.000 0.000 -1.048) 1.048 1.121 ( 0.000 0.000 0.273) 0.273 1.130 ( 0.000 0.000 0.513) 0.513 1.140 ( 0.000 0.000 -1.721) 1.721 1.144 ( 0.000 0.000 2.294) 2.294 1.151 ( 0.000 0.000 1.740) 1.740 1.166 ( 0.000 0.000 0.797) 0.797 1.182 ( 0.000 0.000 2.902) 2.902 1.190 ( 0.000 0.000 -2.203) 2.203 1.191 ( 0.000 0.000 1.011) 1.011 1.200 ( 0.000 0.000 0.242) 0.242 1.204 ( 0.000 0.000 -0.180) 0.180 1.204 ( 0.000 0.000 1.231) 1.231 1.208 ( 0.000 0.000 -0.670) 0.670 1.217 ( 0.000 0.000 2.544) 2.544 1.222 ( 0.000 0.000 -0.827) 0.827 1.223 ( 0.000 0.000 1.715) 1.715 1.241 ( 0.000 0.000 1.385) 1.385 1.254 ( 0.000 0.000 -1.462) 1.462 1.261 ( 0.000 0.000 -1.958) 1.958 1.266 ( 0.000 0.000 -0.408) 0.408 1.266 ( 0.000 0.000 -1.351) 1.351 1.280 ( 0.000 0.000 -1.157) 1.157 1.285 ( 0.000 0.000 0.020) 0.020 1.295 ( 0.000 0.000 -0.847) 0.847 1.300 ( 0.000 0.000 -0.066) 0.066 1.306 ( 0.000 0.000 0.767) 0.767 1.308 ( 0.000 0.000 0.760) 0.760 1.317 ( 0.000 0.000 -1.265) 1.265 1.330 ( 0.000 0.000 -0.050) 0.050 1.338 ( 0.000 0.000 -0.429) 0.429 1.344 ( 0.000 0.000 -0.092) 0.092 1.345 ( 0.000 0.000 0.879) 0.879 1.347 ( 0.000 0.000 -1.777) 1.777 1.363 ( 0.000 0.000 -0.277) 0.277 1.365 ( 0.000 0.000 1.319) 1.319 1.369 ( 0.000 0.000 0.557) 0.557 1.377 ( 0.000 0.000 -0.184) 0.184 1.379 ( 0.000 0.000 -1.951) 1.951 1.379 ( 0.000 0.000 1.923) 1.923 1.382 ( 0.000 0.000 -0.251) 0.251 1.386 ( 0.000 0.000 -1.686) 1.686 1.411 ( 0.000 0.000 0.045) 0.045 1.420 ( 0.000 0.000 -0.579) 0.579 1.427 ( 0.000 0.000 -0.309) 0.309 1.430 ( 0.000 0.000 -3.235) 3.235 1.431 ( 0.000 0.000 1.044) 1.044 1.433 ( 0.000 0.000 2.043) 2.043 1.436 ( 0.000 0.000 0.658) 0.658 1.447 ( 0.000 0.000 -1.545) 1.545 1.470 ( 0.000 0.000 0.919) 0.919 1.474 ( 0.000 0.000 0.952) 0.952 1.482 ( 0.000 0.000 -0.872) 0.872 1.483 ( 0.000 0.000 0.962) 0.962 1.502 ( 0.000 0.000 1.406) 1.406 1.508 ( 0.000 0.000 1.037) 1.037 1.517 ( 0.000 0.000 -0.271) 0.271 1.535 ( 0.000 0.000 -0.321) 0.321 1.546 ( 0.000 0.000 -0.008) 0.008 1.566 ( 0.000 0.000 -1.731) 1.731 1.577 ( 0.000 0.000 -3.058) 3.058 1.591 ( 0.000 0.000 3.285) 3.285 1.608 ( 0.000 0.000 0.952) 0.952 1.611 ( 0.000 0.000 1.924) 1.924 1.624 ( 0.000 0.000 -0.807) 0.807 1.625 ( 0.000 0.000 0.593) 0.593 1.629 ( 0.000 0.000 0.311) 0.311 1.640 ( 0.000 0.000 1.545) 1.545 1.642 ( 0.000 0.000 0.507) 0.507 1.658 ( 0.000 0.000 0.916) 0.916 1.663 ( 0.000 0.000 -0.348) 0.348 1.681 ( 0.000 0.000 -3.462) 3.462 1.681 ( 0.000 0.000 -0.672) 0.672 1.690 ( 0.000 0.000 -1.048) 1.048 1.709 ( 0.000 0.000 -2.916) 2.916 1.722 ( 0.000 0.000 3.602) 3.602 1.724 ( 0.000 0.000 1.837) 1.837 1.731 ( 0.000 0.000 0.511) 0.511 1.745 ( 0.000 0.000 -0.739) 0.739 1.750 ( 0.000 0.000 1.257) 1.257 1.771 ( 0.000 0.000 1.329) 1.329 1.772 ( 0.000 0.000 -2.355) 2.355 1.788 ( 0.000 0.000 0.071) 0.071 1.791 ( 0.000 0.000 0.432) 0.432 1.801 ( 0.000 0.000 1.850) 1.850 1.803 ( 0.000 0.000 -0.922) 0.922 1.809 ( 0.000 0.000 -0.230) 0.230 1.818 ( 0.000 0.000 0.173) 0.173 1.826 ( 0.000 0.000 -2.582) 2.582 1.844 ( 0.000 0.000 1.672) 1.672 1.845 ( 0.000 0.000 -0.270) 0.270 1.851 ( 0.000 0.000 0.709) 0.709 1.855 ( 0.000 0.000 -0.957) 0.957 1.866 ( 0.000 0.000 -0.758) 0.758 1.881 ( 0.000 0.000 -1.310) 1.310 1.946 ( 0.000 0.000 -0.463) 0.463 1.949 ( 0.000 0.000 -0.631) 0.631 1.963 ( 0.000 0.000 2.311) 2.311 1.966 ( 0.000 0.000 1.809) 1.809 2.025 ( 0.000 0.000 -1.686) 1.686 2.040 ( 0.000 0.000 2.760) 2.760 2.042 ( 0.000 0.000 -3.617) 3.617 2.091 ( 0.000 0.000 -2.993) 2.993 2.103 ( 0.000 0.000 2.659) 2.659 2.134 ( 0.000 0.000 -0.308) 0.308 2.230 ( 0.000 0.000 3.928) 3.928 2.291 ( 0.000 0.000 -2.497) 2.497 3.468 ( 0.000 0.000 0.210) 0.210 3.472 ( 0.000 0.000 -0.206) 0.206 3.478 ( 0.000 0.000 -0.006) 0.006 3.478 ( 0.000 0.000 -0.023) 0.023 3.498 ( 0.000 0.000 0.102) 0.102 3.500 ( 0.000 0.000 -0.102) 0.102 3.508 ( 0.000 0.000 0.270) 0.270 3.511 ( 0.000 0.000 -0.002) 0.002 3.537 ( 0.000 0.000 0.072) 0.072 3.538 ( 0.000 0.000 0.003) 0.003 3.570 ( 0.000 0.000 0.366) 0.366 3.582 ( 0.000 0.000 -0.856) 0.856 3.608 ( 0.000 0.000 0.579) 0.579 3.609 ( 0.000 0.000 0.370) 0.370 3.617 ( 0.000 0.000 -0.266) 0.266 3.617 ( 0.000 0.000 -0.517) 0.517 3.698 ( 0.000 0.000 0.335) 0.335 3.710 ( 0.000 0.000 -0.711) 0.711 3.724 ( 0.000 0.000 0.885) 0.885 3.741 ( 0.000 0.000 -0.829) 0.829 3.749 ( 0.000 0.000 2.631) 2.631 3.799 ( 0.000 0.000 -2.496) 2.496 3.834 ( 0.000 0.000 0.483) 0.483 3.843 ( 0.000 0.000 -0.398) 0.398 4.038 ( 0.000 0.000 1.663) 1.663 4.049 ( 0.000 0.000 0.502) 0.502 4.060 ( 0.000 0.000 -0.546) 0.546 4.069 ( 0.000 0.000 -1.456) 1.456 4.264 ( 0.000 0.000 0.113) 0.113 4.266 ( 0.000 0.000 -0.105) 0.105 4.296 ( 0.000 0.000 0.469) 0.469 4.306 ( 0.000 0.000 -0.517) 0.517 ======================= Grid point 16 (8/12) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.256 ( 5.830 0.000 6.438) 8.686 0.265 ( 6.940 0.000 5.214) 8.681 0.368 ( 3.003 0.000 -5.168) 5.977 0.381 ( 1.759 0.000 -6.661) 6.889 0.420 ( 4.564 0.000 6.104) 7.621 0.463 ( -1.272 0.000 1.570) 2.021 0.481 ( -0.406 0.000 -1.152) 1.222 0.484 ( 2.958 0.000 3.229) 4.379 0.504 ( -0.332 0.000 0.454) 0.563 0.539 ( 0.533 0.000 -1.338) 1.440 0.547 ( 0.315 0.000 -1.962) 1.987 0.558 ( -1.183 0.000 2.291) 2.578 0.568 ( -0.535 0.000 -0.628) 0.825 0.579 ( -2.506 0.000 -0.503) 2.556 0.596 ( 0.007 0.000 1.544) 1.544 0.603 ( -0.788 0.000 1.336) 1.551 0.608 ( 0.061 0.000 -0.952) 0.954 0.609 ( 0.613 0.000 0.790) 1.000 0.637 ( 1.203 0.000 0.579) 1.335 0.639 ( 1.186 0.000 0.457) 1.272 0.659 ( 0.605 0.000 -1.019) 1.186 0.663 ( 0.896 0.000 0.066) 0.899 0.684 ( 1.793 0.000 -3.290) 3.746 0.687 ( 0.192 0.000 -0.869) 0.890 0.694 ( -1.365 0.000 -0.009) 1.365 0.714 ( -1.064 0.000 -0.147) 1.074 0.718 ( 0.219 0.000 0.250) 0.332 0.727 ( -0.059 0.000 0.039) 0.071 0.728 ( -0.875 0.000 -2.090) 2.266 0.753 ( 0.672 0.000 -1.253) 1.422 0.760 ( 1.418 0.000 2.070) 2.509 0.764 ( -1.384 0.000 0.339) 1.425 0.770 ( 0.800 0.000 -0.656) 1.035 0.772 ( 1.571 0.000 1.736) 2.342 0.786 ( -0.305 0.000 1.686) 1.713 0.787 ( 1.274 0.000 1.031) 1.639 0.791 ( -1.508 0.000 -1.491) 2.120 0.803 ( 0.649 0.000 -0.980) 1.175 0.821 ( 1.673 0.000 0.223) 1.688 0.826 ( -1.913 0.000 -1.233) 2.276 0.831 ( 0.612 0.000 1.613) 1.725 0.842 ( -0.300 0.000 -0.667) 0.732 0.845 ( 0.022 0.000 -0.941) 0.941 0.858 ( 0.282 0.000 0.376) 0.470 0.861 ( 0.490 0.000 -1.709) 1.778 0.868 ( 0.835 0.000 -0.865) 1.203 0.894 ( -0.215 0.000 0.717) 0.749 0.896 ( -0.380 0.000 1.435) 1.484 0.903 ( -1.515 0.000 0.580) 1.622 0.916 ( -1.352 0.000 0.449) 1.425 0.918 ( 0.605 0.000 -0.299) 0.675 0.925 ( -1.240 0.000 0.216) 1.259 0.936 ( -1.667 0.000 0.477) 1.734 0.945 ( 1.077 0.000 -2.026) 2.295 0.948 ( 0.414 0.000 -1.150) 1.222 0.954 ( 0.934 0.000 -2.193) 2.384 0.966 ( -0.900 0.000 -0.760) 1.178 0.972 ( -1.985 0.000 -1.040) 2.241 0.978 ( 0.256 0.000 -0.142) 0.293 0.995 ( 0.973 0.000 -0.834) 1.282 0.997 ( 0.283 0.000 0.648) 0.707 1.003 ( 0.326 0.000 -0.035) 0.328 1.007 ( 0.949 0.000 -0.374) 1.020 1.016 ( -0.119 0.000 -0.463) 0.478 1.020 ( 0.719 0.000 -0.548) 0.904 1.031 ( 1.389 0.000 0.882) 1.645 1.043 ( 0.536 0.000 0.129) 0.552 1.044 ( -1.082 0.000 -1.160) 1.586 1.047 ( -0.686 0.000 0.741) 1.010 1.051 ( -0.350 0.000 -0.797) 0.870 1.073 ( -0.444 0.000 -0.619) 0.762 1.078 ( -1.577 0.000 -0.790) 1.764 1.082 ( 0.799 0.000 1.049) 1.319 1.085 ( 0.872 0.000 1.248) 1.523 1.092 ( -0.312 0.000 1.091) 1.135 1.111 ( 0.174 0.000 -0.479) 0.510 1.111 ( -0.932 0.000 0.387) 1.009 1.117 ( 0.014 0.000 0.072) 0.073 1.118 ( 1.825 0.000 0.186) 1.835 1.124 ( -0.360 0.000 -0.113) 0.377 1.132 ( 0.456 0.000 0.231) 0.512 1.134 ( -2.453 0.000 1.708) 2.989 1.156 ( -0.888 0.000 0.056) 0.890 1.157 ( -0.780 0.000 0.617) 0.994 1.169 ( 0.187 0.000 2.554) 2.561 1.176 ( -2.107 0.000 -1.718) 2.719 1.183 ( -0.479 0.000 0.822) 0.951 1.189 ( -0.784 0.000 0.322) 0.848 1.193 ( 0.422 0.000 1.473) 1.532 1.200 ( -0.874 0.000 -1.024) 1.346 1.200 ( -0.288 0.000 -0.748) 0.802 1.211 ( -0.996 0.000 -1.354) 1.681 1.215 ( 0.049 0.000 1.599) 1.600 1.230 ( 0.634 0.000 -1.156) 1.318 1.239 ( -0.370 0.000 1.570) 1.613 1.241 ( 1.385 0.000 1.218) 1.845 1.260 ( 0.021 0.000 0.664) 0.664 1.272 ( -0.607 0.000 -0.871) 1.062 1.275 ( -0.444 0.000 -0.732) 0.856 1.278 ( -0.128 0.000 0.738) 0.750 1.284 ( -1.236 0.000 0.881) 1.518 1.285 ( -1.860 0.000 1.055) 2.138 1.294 ( 0.035 0.000 -1.267) 1.267 1.308 ( 0.850 0.000 -1.373) 1.615 1.313 ( 0.797 0.000 -1.415) 1.624 1.314 ( 0.168 0.000 -0.842) 0.859 1.323 ( -0.609 0.000 0.320) 0.688 1.324 ( 0.625 0.000 -0.581) 0.853 1.336 ( -0.412 0.000 1.875) 1.920 1.344 ( 1.070 0.000 -0.657) 1.256 1.351 ( -0.343 0.000 -0.697) 0.777 1.356 ( -0.548 0.000 0.072) 0.553 1.374 ( -1.572 0.000 1.311) 2.047 1.375 ( 0.337 0.000 -1.320) 1.362 1.382 ( 1.448 0.000 -1.110) 1.825 1.388 ( 0.454 0.000 0.734) 0.863 1.398 ( 1.584 0.000 -0.944) 1.843 1.404 ( 0.902 0.000 0.181) 0.920 1.409 ( 0.803 0.000 0.486) 0.939 1.409 ( 0.355 0.000 -0.336) 0.488 1.420 ( -0.461 0.000 0.512) 0.689 1.434 ( 1.865 0.000 0.734) 2.004 1.437 ( 2.367 0.000 0.192) 2.375 1.444 ( 0.325 0.000 -0.367) 0.490 1.450 ( 1.731 0.000 -0.349) 1.766 1.454 ( 0.770 0.000 0.584) 0.966 1.458 ( 0.519 0.000 0.429) 0.673 1.476 ( 0.896 0.000 0.070) 0.899 1.483 ( 0.500 0.000 -2.139) 2.196 1.483 ( 1.210 0.000 -0.225) 1.231 1.490 ( 1.287 0.000 1.053) 1.663 1.505 ( 0.668 0.000 0.379) 0.769 1.531 ( 1.452 0.000 0.421) 1.512 1.534 ( 0.863 0.000 0.055) 0.864 1.553 ( -0.263 0.000 -1.113) 1.143 1.559 ( 1.270 0.000 0.059) 1.272 1.578 ( -0.477 0.000 0.135) 0.496 1.579 ( 1.584 0.000 -0.311) 1.614 1.586 ( 0.287 0.000 0.735) 0.789 1.588 ( -0.889 0.000 0.821) 1.210 1.600 ( -1.581 0.000 0.346) 1.619 1.602 ( -1.579 0.000 -0.117) 1.583 1.609 ( -1.727 0.000 0.063) 1.728 1.610 ( -1.238 0.000 0.890) 1.525 1.618 ( -1.117 0.000 0.197) 1.134 1.625 ( -0.554 0.000 0.295) 0.628 1.654 ( -0.354 0.000 -1.687) 1.724 1.668 ( -0.087 0.000 -0.130) 0.156 1.672 ( 0.092 0.000 -2.880) 2.881 1.676 ( -1.667 0.000 0.807) 1.852 1.689 ( 0.033 0.000 0.301) 0.303 1.708 ( -0.088 0.000 0.352) 0.363 1.724 ( 0.115 0.000 1.830) 1.834 1.724 ( -0.135 0.000 -0.426) 0.447 1.748 ( 0.308 0.000 0.057) 0.313 1.757 ( 2.450 0.000 1.055) 2.668 1.765 ( -1.164 0.000 -0.664) 1.341 1.773 ( -1.249 0.000 0.805) 1.486 1.773 ( 0.063 0.000 0.550) 0.554 1.776 ( 0.888 0.000 -1.487) 1.732 1.787 ( 0.073 0.000 -0.301) 0.310 1.791 ( -0.612 0.000 -0.857) 1.053 1.809 ( -0.272 0.000 0.050) 0.277 1.810 ( 0.505 0.000 0.151) 0.527 1.823 ( 1.415 0.000 0.849) 1.650 1.837 ( 0.004 0.000 -0.524) 0.524 1.846 ( 0.298 0.000 0.940) 0.986 1.852 ( -0.701 0.000 2.147) 2.258 1.868 ( 1.918 0.000 -1.130) 2.226 1.879 ( 2.327 0.000 0.419) 2.364 1.894 ( 2.188 0.000 -0.737) 2.309 1.895 ( -0.996 0.000 -2.585) 2.771 1.917 ( -0.275 0.000 2.104) 2.122 1.943 ( -0.014 0.000 1.689) 1.689 1.957 ( -0.805 0.000 -1.530) 1.728 1.979 ( -0.278 0.000 -2.067) 2.085 2.018 ( -0.129 0.000 0.259) 0.290 2.027 ( -0.755 0.000 1.097) 1.331 2.042 ( -0.068 0.000 -0.449) 0.454 2.075 ( -1.404 0.000 -1.955) 2.407 2.087 ( -1.424 0.000 1.879) 2.358 2.109 ( -1.737 0.000 0.211) 1.750 2.182 ( -4.158 0.000 3.081) 5.175 2.234 ( -3.958 0.000 -2.369) 4.613 3.470 ( 0.053 0.000 0.076) 0.092 3.472 ( -0.073 0.000 -0.075) 0.104 3.479 ( 0.063 0.000 -0.066) 0.091 3.479 ( 0.214 0.000 -0.041) 0.218 3.491 ( -0.250 0.000 0.312) 0.399 3.494 ( -0.394 0.000 -0.020) 0.394 3.503 ( -0.510 0.000 0.223) 0.557 3.506 ( -0.539 0.000 -0.055) 0.542 3.544 ( 0.765 0.000 0.033) 0.766 3.546 ( 0.740 0.000 -0.106) 0.748 3.588 ( 0.408 0.000 -0.144) 0.433 3.596 ( 0.845 0.000 -0.969) 1.286 3.600 ( -0.605 0.000 0.477) 0.771 3.605 ( -0.444 0.000 0.616) 0.760 3.612 ( -0.179 0.000 -0.849) 0.868 3.619 ( 0.084 0.000 -1.280) 1.282 3.703 ( 0.342 0.000 0.523) 0.625 3.717 ( 0.631 0.000 -0.791) 1.012 3.732 ( 0.637 0.000 1.140) 1.306 3.743 ( -0.514 0.000 2.369) 2.424 3.752 ( 1.076 0.000 -0.950) 1.435 3.788 ( -1.010 0.000 -2.219) 2.437 3.802 ( -2.464 0.000 2.312) 3.379 3.822 ( -1.003 0.000 -0.386) 1.074 4.010 ( -1.202 0.000 0.966) 1.542 4.019 ( -1.184 0.000 0.023) 1.184 4.039 ( -1.119 0.000 1.431) 1.816 4.073 ( -1.871 0.000 -1.899) 2.666 4.276 ( 1.041 0.000 0.211) 1.062 4.281 ( 1.114 0.000 -0.288) 1.150 4.299 ( 0.160 0.000 0.479) 0.505 4.308 ( 0.108 0.000 -0.456) 0.469 ======================= Grid point 17 (9/12) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 4.808 0.000 4.097) 6.317 0.393 ( 4.448 0.000 1.340) 4.646 0.427 ( 0.242 0.000 0.597) 0.644 0.430 ( -0.868 0.000 0.416) 0.962 0.437 ( 2.733 0.000 -0.960) 2.897 0.457 ( 0.353 0.000 -2.115) 2.144 0.459 ( 0.119 0.000 -0.881) 0.889 0.465 ( -1.213 0.000 0.524) 1.321 0.514 ( 0.612 0.000 0.133) 0.627 0.534 ( 0.333 0.000 -1.341) 1.381 0.534 ( 1.161 0.000 0.885) 1.460 0.559 ( -1.028 0.000 -0.376) 1.094 0.569 ( -0.755 0.000 0.819) 1.114 0.572 ( -1.571 0.000 0.795) 1.761 0.581 ( -0.875 0.000 -0.769) 1.165 0.588 ( -4.623 0.000 0.221) 4.629 0.604 ( 0.550 0.000 -1.462) 1.562 0.612 ( 0.667 0.000 -2.015) 2.123 0.618 ( -0.263 0.000 0.516) 0.579 0.641 ( -3.050 0.000 -0.915) 3.185 0.651 ( 0.296 0.000 0.695) 0.755 0.664 ( -1.034 0.000 0.736) 1.270 0.679 ( 1.215 0.000 -2.080) 2.409 0.692 ( 0.262 0.000 -0.544) 0.604 0.701 ( -0.068 0.000 0.094) 0.115 0.704 ( 0.380 0.000 -0.199) 0.428 0.709 ( -0.307 0.000 -0.336) 0.455 0.729 ( -0.684 0.000 -1.689) 1.822 0.759 ( 2.999 0.000 3.081) 4.300 0.761 ( 0.332 0.000 0.493) 0.594 0.765 ( 0.304 0.000 2.138) 2.159 0.772 ( 0.669 0.000 0.651) 0.933 0.787 ( 0.927 0.000 -0.989) 1.356 0.789 ( 1.396 0.000 -0.503) 1.484 0.792 ( 0.542 0.000 -0.257) 0.600 0.810 ( 0.726 0.000 2.399) 2.507 0.813 ( -0.126 0.000 0.885) 0.894 0.815 ( 0.460 0.000 0.067) 0.465 0.815 ( 0.181 0.000 -1.428) 1.439 0.827 ( -0.978 0.000 1.244) 1.582 0.840 ( 2.238 0.000 1.848) 2.902 0.853 ( 0.392 0.000 0.328) 0.511 0.853 ( 1.415 0.000 -1.439) 2.018 0.873 ( -0.206 0.000 1.265) 1.282 0.874 ( 1.009 0.000 -0.649) 1.200 0.882 ( -1.130 0.000 1.482) 1.863 0.888 ( 1.438 0.000 -1.198) 1.871 0.895 ( 0.238 0.000 -0.908) 0.939 0.902 ( -0.163 0.000 0.132) 0.209 0.903 ( 0.219 0.000 0.172) 0.278 0.905 ( 1.956 0.000 0.385) 1.993 0.929 ( -0.686 0.000 0.511) 0.855 0.937 ( -0.211 0.000 -1.395) 1.411 0.938 ( 0.524 0.000 0.947) 1.082 0.943 ( -0.804 0.000 0.118) 0.813 0.957 ( 0.055 0.000 -0.856) 0.858 0.962 ( -0.437 0.000 -0.083) 0.445 0.963 ( -0.920 0.000 -1.226) 1.533 0.972 ( -1.638 0.000 -0.402) 1.687 0.979 ( -0.594 0.000 -2.030) 2.115 0.992 ( -0.539 0.000 -0.659) 0.851 1.012 ( 0.450 0.000 -0.270) 0.525 1.022 ( 0.380 0.000 0.074) 0.388 1.026 ( 0.540 0.000 -0.767) 0.938 1.029 ( 1.491 0.000 -0.561) 1.593 1.036 ( -1.957 0.000 0.942) 2.172 1.037 ( -0.623 0.000 1.166) 1.322 1.042 ( 0.135 0.000 -0.284) 0.315 1.046 ( -1.583 0.000 0.461) 1.649 1.058 ( 0.570 0.000 0.421) 0.708 1.072 ( -1.572 0.000 0.194) 1.584 1.073 ( 2.945 0.000 0.461) 2.981 1.082 ( 1.042 0.000 0.007) 1.042 1.083 ( -0.968 0.000 0.379) 1.040 1.090 ( 0.148 0.000 -0.156) 0.215 1.092 ( -0.533 0.000 0.171) 0.560 1.098 ( -0.050 0.000 -0.938) 0.939 1.098 ( 1.524 0.000 -0.937) 1.789 1.103 ( -2.304 0.000 0.802) 2.440 1.110 ( -0.353 0.000 0.569) 0.669 1.111 ( -1.723 0.000 0.133) 1.728 1.122 ( 1.541 0.000 -2.150) 2.645 1.149 ( 0.484 0.000 -0.374) 0.612 1.151 ( 0.798 0.000 -0.584) 0.989 1.165 ( -0.602 0.000 -0.043) 0.604 1.168 ( -0.679 0.000 -0.649) 0.940 1.172 ( -1.888 0.000 0.393) 1.928 1.188 ( -2.055 0.000 -0.006) 2.055 1.189 ( 0.702 0.000 1.398) 1.564 1.199 ( -1.544 0.000 2.259) 2.737 1.201 ( 1.010 0.000 -0.200) 1.029 1.214 ( 0.192 0.000 0.510) 0.545 1.218 ( 0.112 0.000 0.222) 0.249 1.229 ( -1.736 0.000 -1.299) 2.168 1.231 ( -0.329 0.000 -0.886) 0.946 1.238 ( -1.522 0.000 -1.227) 1.955 1.248 ( 0.949 0.000 -0.107) 0.955 1.256 ( 0.786 0.000 1.213) 1.446 1.261 ( 0.896 0.000 1.603) 1.836 1.271 ( 0.068 0.000 1.499) 1.501 1.279 ( -0.120 0.000 -0.054) 0.132 1.280 ( -0.085 0.000 0.913) 0.917 1.292 ( -0.406 0.000 -0.952) 1.036 1.305 ( 0.060 0.000 0.324) 0.329 1.306 ( -0.609 0.000 -1.842) 1.940 1.322 ( -1.188 0.000 -0.931) 1.509 1.330 ( 0.100 0.000 -1.152) 1.157 1.336 ( -0.596 0.000 -0.896) 1.076 1.340 ( -0.548 0.000 -0.947) 1.095 1.342 ( 2.008 0.000 -1.128) 2.303 1.356 ( 2.685 0.000 1.773) 3.217 1.363 ( -1.043 0.000 0.281) 1.081 1.378 ( -0.518 0.000 -0.485) 0.710 1.387 ( 2.406 0.000 -0.620) 2.485 1.401 ( 1.049 0.000 0.610) 1.213 1.406 ( 2.040 0.000 -0.337) 2.068 1.414 ( 0.527 0.000 0.557) 0.767 1.414 ( 0.288 0.000 0.257) 0.386 1.416 ( -1.339 0.000 0.230) 1.359 1.431 ( 0.147 0.000 -0.315) 0.347 1.435 ( 0.691 0.000 -0.509) 0.858 1.443 ( 0.359 0.000 -0.290) 0.462 1.450 ( 0.442 0.000 0.696) 0.825 1.454 ( 0.147 0.000 0.229) 0.272 1.460 ( 0.796 0.000 0.519) 0.951 1.467 ( 0.250 0.000 1.944) 1.960 1.477 ( 1.672 0.000 -0.549) 1.760 1.495 ( 0.484 0.000 -0.688) 0.841 1.503 ( -0.205 0.000 0.009) 0.205 1.511 ( -0.998 0.000 -0.316) 1.047 1.517 ( 0.957 0.000 0.663) 1.164 1.521 ( -2.162 0.000 -0.223) 2.174 1.521 ( -2.396 0.000 0.570) 2.463 1.536 ( -0.635 0.000 0.262) 0.687 1.538 ( 0.602 0.000 -0.926) 1.105 1.549 ( -0.038 0.000 -0.836) 0.837 1.559 ( 0.754 0.000 0.764) 1.074 1.574 ( -0.664 0.000 2.029) 2.135 1.580 ( 0.369 0.000 -0.134) 0.392 1.591 ( 1.550 0.000 0.182) 1.561 1.597 ( 0.099 0.000 0.801) 0.807 1.599 ( 0.295 0.000 -0.813) 0.865 1.603 ( -0.273 0.000 -0.030) 0.275 1.614 ( 0.449 0.000 -0.246) 0.511 1.625 ( 0.534 0.000 0.697) 0.878 1.639 ( 1.505 0.000 -1.385) 2.045 1.644 ( -1.475 0.000 1.077) 1.826 1.645 ( 1.423 0.000 0.307) 1.456 1.673 ( 0.895 0.000 -1.331) 1.604 1.673 ( -0.701 0.000 -1.564) 1.714 1.692 ( -1.012 0.000 0.564) 1.159 1.694 ( -0.750 0.000 -0.129) 0.761 1.718 ( 1.866 0.000 1.517) 2.405 1.727 ( -0.031 0.000 0.805) 0.805 1.737 ( -1.324 0.000 -0.998) 1.658 1.763 ( -1.012 0.000 0.927) 1.373 1.764 ( 0.232 0.000 0.313) 0.390 1.771 ( 0.211 0.000 -2.334) 2.343 1.774 ( 0.282 0.000 0.761) 0.812 1.778 ( -0.708 0.000 -0.889) 1.137 1.795 ( -1.442 0.000 -2.064) 2.518 1.796 ( -0.144 0.000 0.109) 0.181 1.797 ( 0.070 0.000 -0.977) 0.980 1.805 ( 0.727 0.000 -0.186) 0.750 1.819 ( -0.277 0.000 0.956) 0.995 1.831 ( -0.827 0.000 0.366) 0.904 1.832 ( -0.093 0.000 -0.461) 0.471 1.854 ( -2.137 0.000 -1.174) 2.438 1.883 ( 1.729 0.000 1.548) 2.321 1.906 ( 1.360 0.000 -0.462) 1.436 1.907 ( -1.164 0.000 1.537) 1.928 1.920 ( 0.151 0.000 0.250) 0.293 1.930 ( 2.533 0.000 0.661) 2.618 1.933 ( 1.026 0.000 0.283) 1.064 1.954 ( -1.399 0.000 0.505) 1.488 1.967 ( -0.207 0.000 -0.738) 0.767 2.025 ( 0.554 0.000 0.999) 1.143 2.027 ( 0.871 0.000 1.850) 2.045 2.039 ( -0.517 0.000 0.970) 1.099 2.055 ( -1.223 0.000 2.532) 2.812 2.055 ( -0.341 0.000 -1.366) 1.408 2.095 ( -3.766 0.000 1.679) 4.123 2.099 ( 1.358 0.000 -2.456) 2.807 2.155 ( -3.725 0.000 -3.468) 5.090 3.473 ( 0.246 0.000 0.026) 0.247 3.474 ( 0.420 0.000 -0.034) 0.422 3.478 ( -0.155 0.000 0.213) 0.264 3.483 ( -0.110 0.000 -0.243) 0.267 3.487 ( -0.096 0.000 0.123) 0.155 3.489 ( -0.123 0.000 -0.016) 0.124 3.492 ( -0.518 0.000 0.069) 0.523 3.492 ( -0.565 0.000 -0.012) 0.565 3.565 ( 1.161 0.000 -0.045) 1.161 3.566 ( 1.303 0.000 -0.145) 1.311 3.587 ( -0.814 0.000 0.114) 0.822 3.590 ( -0.962 0.000 -0.190) 0.981 3.593 ( -0.038 0.000 0.911) 0.912 3.594 ( -0.268 0.000 0.771) 0.816 3.615 ( 0.291 0.000 -1.426) 1.455 3.620 ( -0.132 0.000 -1.964) 1.969 3.711 ( 0.581 0.000 1.171) 1.307 3.726 ( -0.814 0.000 1.927) 2.092 3.735 ( 1.177 0.000 -1.136) 1.635 3.749 ( 0.731 0.000 1.692) 1.843 3.762 ( -1.384 0.000 -1.710) 2.199 3.766 ( -1.174 0.000 2.382) 2.655 3.777 ( 1.146 0.000 -1.230) 1.681 3.800 ( -1.119 0.000 -1.227) 1.661 4.005 ( -0.093 0.000 0.061) 0.111 4.005 ( 0.539 0.000 0.046) 0.541 4.015 ( -1.038 0.000 0.771) 1.293 4.030 ( -1.899 0.000 -0.726) 2.033 4.296 ( 0.795 0.000 0.053) 0.797 4.297 ( 0.435 0.000 -0.068) 0.440 4.301 ( 0.028 0.000 0.296) 0.298 4.307 ( -0.263 0.000 -0.288) 0.390 ======================= Grid point 20 (10/12) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.236 ( 0.000 6.144 6.365) 8.846 0.272 ( 0.000 6.816 6.886) 9.689 0.359 ( 0.000 3.172 -5.505) 6.354 0.360 ( 0.000 -6.481 3.908) 7.569 0.400 ( 0.000 -5.170 3.530) 6.260 0.404 ( 0.000 3.436 -6.977) 7.777 0.421 ( 0.000 6.759 9.889) 11.978 0.444 ( 0.000 -5.030 -4.825) 6.970 0.477 ( 0.000 -4.064 -4.207) 5.849 0.539 ( 0.000 -3.036 1.093) 3.227 0.553 ( 0.000 0.694 1.029) 1.241 0.558 ( 0.000 -1.105 -0.617) 1.266 0.563 ( 0.000 0.741 -2.100) 2.227 0.585 ( 0.000 -0.260 1.427) 1.451 0.600 ( 0.000 1.602 1.605) 2.268 0.612 ( 0.000 1.335 0.255) 1.359 0.616 ( 0.000 0.802 -0.081) 0.806 0.624 ( 0.000 -0.755 1.673) 1.835 0.627 ( 0.000 0.223 -1.353) 1.372 0.638 ( 0.000 -1.778 0.699) 1.911 0.648 ( 0.000 1.857 -0.124) 1.861 0.649 ( 0.000 -0.482 0.992) 1.103 0.668 ( 0.000 -0.882 -0.784) 1.180 0.693 ( 0.000 0.675 -0.572) 0.884 0.695 ( 0.000 -1.620 -0.153) 1.628 0.699 ( 0.000 -0.907 1.245) 1.540 0.715 ( 0.000 0.282 -1.976) 1.996 0.722 ( 0.000 -0.298 0.477) 0.563 0.726 ( 0.000 -0.025 0.169) 0.171 0.734 ( 0.000 -0.963 -1.947) 2.172 0.756 ( 0.000 0.341 2.818) 2.838 0.757 ( 0.000 0.364 -0.465) 0.590 0.771 ( 0.000 1.466 -2.034) 2.507 0.778 ( 0.000 0.404 -1.820) 1.865 0.783 ( 0.000 -0.235 -1.780) 1.796 0.796 ( 0.000 0.452 0.834) 0.949 0.804 ( 0.000 -0.010 2.116) 2.116 0.806 ( 0.000 0.055 1.135) 1.137 0.816 ( 0.000 0.056 0.235) 0.242 0.824 ( 0.000 -1.733 -2.107) 2.728 0.835 ( 0.000 -0.173 -1.954) 1.961 0.844 ( 0.000 -0.022 -0.583) 0.584 0.846 ( 0.000 -0.778 -0.669) 1.026 0.852 ( 0.000 -1.083 -1.655) 1.978 0.868 ( 0.000 1.731 1.007) 2.002 0.877 ( 0.000 2.015 -1.406) 2.457 0.884 ( 0.000 -1.064 0.252) 1.093 0.893 ( 0.000 1.144 0.326) 1.189 0.904 ( 0.000 -0.616 -2.328) 2.408 0.914 ( 0.000 0.648 0.211) 0.682 0.925 ( 0.000 -0.723 1.042) 1.269 0.934 ( 0.000 -2.169 0.859) 2.333 0.942 ( 0.000 1.458 1.286) 1.944 0.947 ( 0.000 0.149 -0.087) 0.172 0.962 ( 0.000 0.526 1.235) 1.342 0.967 ( 0.000 -0.687 0.648) 0.944 0.971 ( 0.000 -0.820 1.536) 1.741 0.978 ( 0.000 0.008 -1.707) 1.707 0.988 ( 0.000 1.371 -2.229) 2.617 0.993 ( 0.000 1.393 -0.008) 1.393 0.993 ( 0.000 1.089 1.193) 1.616 1.007 ( 0.000 -0.708 -1.443) 1.608 1.008 ( 0.000 -1.079 0.480) 1.181 1.016 ( 0.000 1.082 -0.554) 1.216 1.017 ( 0.000 -1.383 -1.158) 1.804 1.026 ( 0.000 -1.023 -1.368) 1.708 1.039 ( 0.000 0.181 -1.902) 1.910 1.042 ( 0.000 -0.662 -1.995) 2.102 1.046 ( 0.000 1.384 0.251) 1.406 1.050 ( 0.000 -0.263 -0.208) 0.335 1.057 ( 0.000 -0.493 0.364) 0.613 1.064 ( 0.000 -0.311 -0.336) 0.458 1.075 ( 0.000 -0.143 -0.540) 0.559 1.085 ( 0.000 1.487 -0.887) 1.732 1.091 ( 0.000 -1.966 1.699) 2.598 1.094 ( 0.000 -0.106 1.652) 1.656 1.100 ( 0.000 0.171 0.753) 0.772 1.110 ( 0.000 1.319 -0.681) 1.484 1.111 ( 0.000 -0.240 0.597) 0.643 1.131 ( 0.000 -0.818 2.023) 2.182 1.137 ( 0.000 -0.635 1.812) 1.920 1.144 ( 0.000 -0.432 -1.140) 1.219 1.159 ( 0.000 0.233 -0.838) 0.870 1.160 ( 0.000 -2.626 0.558) 2.684 1.176 ( 0.000 0.994 1.718) 1.985 1.178 ( 0.000 0.182 2.224) 2.231 1.182 ( 0.000 -0.354 1.744) 1.779 1.198 ( 0.000 -0.162 -0.719) 0.737 1.208 ( 0.000 0.990 1.468) 1.770 1.211 ( 0.000 0.133 -0.685) 0.698 1.212 ( 0.000 -0.885 1.479) 1.724 1.215 ( 0.000 -0.074 -1.167) 1.169 1.220 ( 0.000 -1.161 -1.450) 1.858 1.230 ( 0.000 0.773 0.847) 1.147 1.233 ( 0.000 -1.120 -0.712) 1.327 1.240 ( 0.000 0.394 -0.645) 0.755 1.255 ( 0.000 -0.564 0.631) 0.847 1.273 ( 0.000 -1.779 0.827) 1.962 1.281 ( 0.000 2.043 -0.236) 2.056 1.284 ( 0.000 1.631 0.528) 1.715 1.286 ( 0.000 1.249 -0.716) 1.439 1.294 ( 0.000 1.310 -0.292) 1.342 1.304 ( 0.000 0.751 -0.470) 0.886 1.310 ( 0.000 -0.148 -1.632) 1.639 1.311 ( 0.000 -0.326 -1.027) 1.078 1.316 ( 0.000 -0.769 0.932) 1.208 1.316 ( 0.000 -0.834 -0.652) 1.059 1.332 ( 0.000 -1.148 0.730) 1.360 1.342 ( 0.000 0.339 1.199) 1.246 1.354 ( 0.000 0.617 -0.840) 1.042 1.360 ( 0.000 0.820 0.192) 0.842 1.367 ( 0.000 0.818 0.325) 0.880 1.370 ( 0.000 -1.088 -1.658) 1.983 1.375 ( 0.000 0.550 0.084) 0.556 1.381 ( 0.000 1.933 -0.307) 1.957 1.385 ( 0.000 0.081 -0.372) 0.381 1.393 ( 0.000 1.160 0.316) 1.202 1.394 ( 0.000 1.182 1.437) 1.860 1.407 ( 0.000 0.481 -0.296) 0.565 1.412 ( 0.000 0.138 -1.127) 1.136 1.428 ( 0.000 0.573 0.430) 0.717 1.434 ( 0.000 0.365 -0.452) 0.581 1.441 ( 0.000 1.567 0.945) 1.830 1.444 ( 0.000 -1.171 0.054) 1.172 1.444 ( 0.000 1.094 1.112) 1.560 1.450 ( 0.000 -0.783 0.221) 0.813 1.452 ( 0.000 -1.466 0.850) 1.694 1.459 ( 0.000 0.726 0.783) 1.068 1.469 ( 0.000 0.750 -1.712) 1.869 1.483 ( 0.000 1.726 1.550) 2.320 1.483 ( 0.000 -1.782 0.333) 1.813 1.494 ( 0.000 -1.412 -0.412) 1.470 1.504 ( 0.000 2.176 -0.381) 2.209 1.515 ( 0.000 -0.857 -2.284) 2.439 1.531 ( 0.000 -1.660 0.295) 1.686 1.546 ( 0.000 -1.894 -0.630) 1.996 1.566 ( 0.000 0.729 -1.985) 2.115 1.579 ( 0.000 -1.136 1.368) 1.778 1.588 ( 0.000 1.303 -1.987) 2.376 1.591 ( 0.000 0.787 0.657) 1.026 1.602 ( 0.000 -1.208 2.001) 2.338 1.617 ( 0.000 -0.003 0.130) 0.130 1.624 ( 0.000 -0.574 -0.575) 0.812 1.625 ( 0.000 -1.153 -1.933) 2.251 1.647 ( 0.000 0.648 0.420) 0.772 1.651 ( 0.000 0.879 1.874) 2.070 1.660 ( 0.000 0.154 1.759) 1.766 1.662 ( 0.000 -0.826 0.106) 0.833 1.676 ( 0.000 0.413 0.263) 0.490 1.683 ( 0.000 0.506 -1.513) 1.595 1.684 ( 0.000 -0.317 -1.774) 1.802 1.694 ( 0.000 -0.617 -0.222) 0.655 1.727 ( 0.000 0.216 -0.027) 0.218 1.731 ( 0.000 0.290 -0.561) 0.632 1.738 ( 0.000 0.296 0.451) 0.539 1.741 ( 0.000 -0.371 0.794) 0.877 1.758 ( 0.000 0.717 -0.111) 0.726 1.765 ( 0.000 -0.558 0.876) 1.038 1.783 ( 0.000 -0.219 0.297) 0.369 1.783 ( 0.000 -0.108 -0.323) 0.341 1.796 ( 0.000 0.434 -0.009) 0.434 1.796 ( 0.000 0.695 -0.363) 0.785 1.807 ( 0.000 -0.731 -0.912) 1.169 1.808 ( 0.000 -0.098 -0.704) 0.710 1.820 ( 0.000 1.121 -0.884) 1.428 1.829 ( 0.000 0.670 -1.081) 1.272 1.839 ( 0.000 -0.986 0.514) 1.111 1.846 ( 0.000 -0.714 -0.030) 0.715 1.862 ( 0.000 0.792 0.905) 1.202 1.863 ( 0.000 0.834 0.889) 1.219 1.885 ( 0.000 1.576 -1.229) 1.999 1.894 ( 0.000 0.765 -1.198) 1.422 1.938 ( 0.000 -0.825 0.398) 0.916 1.940 ( 0.000 -1.127 2.432) 2.681 1.960 ( 0.000 1.438 -1.981) 2.449 1.982 ( 0.000 -0.192 -1.077) 1.094 2.017 ( 0.000 0.256 0.772) 0.813 2.032 ( 0.000 -0.815 2.598) 2.723 2.058 ( 0.000 1.212 -2.708) 2.967 2.080 ( 0.000 -1.118 -2.600) 2.830 2.123 ( 0.000 2.273 3.049) 3.803 2.156 ( 0.000 2.470 -0.124) 2.473 2.186 ( 0.000 -4.260 4.002) 5.845 2.219 ( 0.000 -4.469 0.824) 4.545 3.470 ( 0.000 0.216 0.174) 0.277 3.474 ( 0.000 0.149 -0.179) 0.233 3.475 ( 0.000 -0.269 0.083) 0.282 3.477 ( 0.000 -0.152 -0.101) 0.183 3.499 ( 0.000 0.253 0.469) 0.533 3.504 ( 0.000 0.235 -0.122) 0.265 3.505 ( 0.000 -0.321 0.334) 0.463 3.508 ( 0.000 -0.232 -0.029) 0.234 3.545 ( 0.000 0.836 0.266) 0.877 3.556 ( 0.000 1.326 -1.081) 1.711 3.561 ( 0.000 -0.846 0.391) 0.931 3.575 ( 0.000 -0.744 -1.081) 1.312 3.607 ( 0.000 -0.070 0.574) 0.579 3.607 ( 0.000 -0.100 0.414) 0.426 3.615 ( 0.000 -0.096 -0.271) 0.287 3.616 ( 0.000 -0.109 -0.270) 0.291 3.703 ( 0.000 0.599 0.506) 0.784 3.716 ( 0.000 0.675 -0.613) 0.912 3.716 ( 0.000 -0.716 0.789) 1.066 3.731 ( 0.000 -0.893 -0.628) 1.092 3.756 ( 0.000 0.833 2.876) 2.995 3.781 ( 0.000 -2.232 3.634) 4.265 3.811 ( 0.000 1.205 -2.644) 2.906 3.837 ( 0.000 -1.487 -2.524) 2.929 4.035 ( 0.000 0.136 2.725) 2.728 4.038 ( 0.000 -0.049 2.086) 2.087 4.078 ( 0.000 0.918 -2.004) 2.204 4.091 ( 0.000 0.083 -3.350) 3.351 4.273 ( 0.000 0.819 0.246) 0.855 4.278 ( 0.000 1.172 -0.331) 1.218 4.288 ( 0.000 -0.762 0.434) 0.877 4.298 ( 0.000 -0.852 -0.519) 0.997 ======================= Grid point 21 (11/12) ======================= q-point: ( 0.20 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.268 ( 3.455 3.216 5.694) 7.396 0.316 ( 4.581 3.756 5.881) 8.348 0.367 ( 0.881 -3.307 1.690) 3.817 0.383 ( 0.333 -1.847 -1.525) 2.418 0.409 ( 2.985 -2.081 -0.368) 3.657 0.422 ( 2.630 3.495 -5.085) 6.707 0.461 ( 0.633 -4.593 -4.013) 6.132 0.477 ( 0.577 -1.433 -2.873) 3.262 0.511 ( 4.112 2.079 3.924) 6.052 0.524 ( -1.841 1.909 1.855) 3.236 0.553 ( -0.057 -0.264 0.672) 0.724 0.566 ( -1.252 -0.422 -1.107) 1.724 0.575 ( 0.723 -1.230 -1.392) 1.994 0.590 ( 0.179 0.459 0.295) 0.574 0.593 ( 0.575 -0.859 0.897) 1.369 0.606 ( 0.284 1.509 0.630) 1.660 0.613 ( -0.184 1.747 0.551) 1.841 0.618 ( -0.291 0.353 -0.625) 0.774 0.633 ( -0.024 0.355 0.574) 0.675 0.640 ( 0.844 -1.586 0.092) 1.799 0.658 ( 1.065 0.627 1.085) 1.645 0.664 ( 1.031 0.707 0.981) 1.589 0.685 ( 0.885 -0.060 -0.168) 0.903 0.691 ( 0.139 0.455 -0.736) 0.877 0.701 ( -0.519 -0.408 0.166) 0.681 0.704 ( -0.530 -0.698 0.671) 1.104 0.706 ( 0.681 0.306 0.152) 0.762 0.721 ( 0.219 -0.554 -0.379) 0.706 0.743 ( -0.207 0.183 0.515) 0.585 0.747 ( 0.247 -0.561 2.574) 2.646 0.755 ( -0.735 -0.545 -0.071) 0.917 0.761 ( -0.031 -0.484 0.444) 0.657 0.770 ( 0.231 -0.867 -0.828) 1.221 0.775 ( 0.804 -0.408 0.809) 1.211 0.783 ( 0.368 -0.134 -0.019) 0.392 0.785 ( 0.009 -0.483 0.457) 0.665 0.796 ( -0.317 1.148 -0.536) 1.306 0.806 ( 0.649 0.375 0.067) 0.753 0.815 ( 0.315 1.414 -2.716) 3.078 0.822 ( -0.047 -0.215 0.107) 0.245 0.835 ( 0.573 0.692 -0.796) 1.200 0.843 ( -0.654 0.397 0.549) 0.942 0.848 ( -0.519 0.081 -1.521) 1.609 0.861 ( 0.636 0.523 -1.476) 1.690 0.874 ( 0.701 0.723 -0.463) 1.108 0.879 ( -0.428 -0.340 0.216) 0.588 0.885 ( 0.326 -1.117 0.081) 1.167 0.893 ( -0.620 -0.290 -0.125) 0.695 0.895 ( 0.315 -0.740 -0.305) 0.860 0.905 ( -0.598 -0.229 -0.154) 0.659 0.919 ( -1.469 0.027 -0.684) 1.621 0.930 ( -0.725 0.417 0.428) 0.940 0.939 ( 0.212 -0.068 0.348) 0.413 0.942 ( -0.389 -0.070 0.031) 0.397 0.957 ( 0.721 -0.253 -0.325) 0.830 0.960 ( -0.708 0.406 -2.751) 2.869 0.965 ( -0.189 0.585 0.605) 0.863 0.972 ( 0.125 0.080 -0.504) 0.525 0.978 ( 0.036 0.701 -0.703) 0.994 0.986 ( 0.308 -0.743 -0.773) 1.116 0.988 ( 0.601 -0.599 -0.348) 0.917 0.997 ( -0.081 -0.639 0.863) 1.077 1.010 ( 0.891 -0.087 0.290) 0.941 1.018 ( 0.560 0.366 -0.763) 1.014 1.025 ( 0.099 -1.233 0.303) 1.274 1.031 ( -0.814 1.602 -0.399) 1.841 1.040 ( 0.227 0.247 0.281) 0.438 1.042 ( 0.041 -0.881 -1.150) 1.449 1.048 ( -0.014 -0.478 -0.531) 0.714 1.056 ( -1.021 -0.536 0.855) 1.436 1.065 ( -0.484 -0.222 -0.242) 0.585 1.067 ( 0.534 0.385 0.193) 0.686 1.076 ( 0.772 0.764 -0.490) 1.191 1.087 ( -0.027 -0.333 -0.617) 0.702 1.091 ( 0.141 0.912 -0.004) 0.923 1.099 ( -0.106 0.161 -0.460) 0.498 1.102 ( -0.243 -0.755 0.877) 1.182 1.119 ( 0.559 0.070 0.394) 0.688 1.121 ( -0.239 0.020 0.111) 0.265 1.128 ( -1.948 0.114 0.462) 2.005 1.133 ( 0.147 -0.200 0.761) 0.800 1.136 ( 0.265 -0.485 -0.214) 0.593 1.141 ( -1.476 -0.768 0.859) 1.873 1.153 ( -0.066 -1.501 -0.204) 1.517 1.165 ( -1.054 -0.381 -0.042) 1.122 1.167 ( -1.040 -0.468 -0.782) 1.383 1.177 ( -1.252 0.099 -0.942) 1.570 1.182 ( 0.694 0.112 0.871) 1.119 1.189 ( -0.352 -0.848 0.443) 1.019 1.198 ( -0.554 -0.434 -0.292) 0.762 1.209 ( -0.425 0.170 1.534) 1.601 1.213 ( 0.326 -0.513 1.971) 2.063 1.226 ( -0.079 0.851 -0.544) 1.013 1.231 ( 0.489 0.866 0.317) 1.044 1.237 ( 0.198 -0.256 2.260) 2.283 1.253 ( 0.352 0.525 0.074) 0.637 1.262 ( -0.903 -0.295 0.065) 0.952 1.263 ( -1.461 0.895 -0.208) 1.726 1.278 ( -0.471 0.214 -1.561) 1.645 1.287 ( 0.150 -0.072 0.448) 0.478 1.289 ( -1.021 0.490 0.269) 1.164 1.296 ( -1.075 0.697 -0.051) 1.282 1.303 ( 0.685 0.624 0.714) 1.170 1.312 ( 0.042 1.061 -1.551) 1.879 1.314 ( 0.334 0.722 0.780) 1.114 1.317 ( -0.098 0.520 -0.416) 0.673 1.326 ( 0.282 0.114 -0.385) 0.491 1.329 ( 0.055 -0.630 -0.540) 0.832 1.338 ( 0.674 0.147 -0.122) 0.700 1.342 ( -0.911 0.095 -0.087) 0.920 1.347 ( 0.740 -1.386 -0.461) 1.637 1.364 ( 0.712 -1.367 -1.130) 1.911 1.367 ( -0.418 1.113 1.934) 2.271 1.375 ( 1.198 0.064 -0.227) 1.221 1.382 ( -0.848 1.366 -0.460) 1.672 1.389 ( 1.136 0.533 -0.858) 1.521 1.403 ( 0.168 -0.237 0.892) 0.938 1.406 ( 1.047 0.113 -0.192) 1.071 1.409 ( 0.358 -0.524 0.688) 0.936 1.416 ( 0.883 -0.319 -0.909) 1.307 1.426 ( 0.320 0.996 0.654) 1.234 1.435 ( -0.145 0.756 -0.049) 0.771 1.443 ( 0.565 0.541 0.848) 1.154 1.446 ( 1.691 -0.685 -0.392) 1.866 1.451 ( 0.507 -0.008 0.978) 1.102 1.460 ( 0.245 -0.130 -0.036) 0.279 1.467 ( 0.731 0.312 -0.010) 0.795 1.472 ( 0.676 0.075 -0.481) 0.833 1.481 ( 0.965 0.715 0.296) 1.237 1.492 ( 1.580 0.360 -0.214) 1.635 1.498 ( 1.007 0.917 -0.726) 1.544 1.503 ( 0.986 -0.191 -0.594) 1.167 1.532 ( 0.706 -0.709 0.243) 1.030 1.537 ( -0.639 -1.841 2.076) 2.847 1.548 ( -0.165 0.991 -0.011) 1.005 1.555 ( 0.624 0.028 -0.166) 0.646 1.562 ( 0.948 -0.246 -0.092) 0.983 1.574 ( 0.114 -0.010 -1.116) 1.122 1.582 ( 0.504 0.050 -0.880) 1.015 1.587 ( -0.921 -0.867 -0.685) 1.438 1.592 ( 0.709 -0.088 0.534) 0.892 1.601 ( -0.841 -0.769 -0.313) 1.181 1.609 ( -1.008 0.317 -0.118) 1.063 1.615 ( -1.030 0.274 0.489) 1.172 1.626 ( -0.784 0.155 0.569) 0.981 1.633 ( -0.837 0.337 1.074) 1.403 1.648 ( -0.666 -0.153 0.108) 0.692 1.657 ( -1.494 -0.338 -0.858) 1.756 1.665 ( -0.563 -0.393 0.621) 0.926 1.676 ( -0.864 -0.479 -2.655) 2.833 1.684 ( 0.717 0.498 -1.020) 1.342 1.705 ( 0.643 -1.152 -1.355) 1.891 1.724 ( -0.646 0.718 1.573) 1.846 1.732 ( -0.982 -0.007 2.081) 2.301 1.757 ( -0.140 0.368 -0.505) 0.641 1.759 ( 0.951 0.560 0.450) 1.192 1.764 ( 1.001 -0.144 0.684) 1.221 1.768 ( 0.209 0.250 -0.828) 0.889 1.781 ( 1.206 0.374 -0.191) 1.277 1.787 ( 0.168 -0.176 0.245) 0.346 1.788 ( -0.174 0.189 1.154) 1.182 1.793 ( -1.052 0.066 0.493) 1.164 1.811 ( 0.168 0.311 -0.868) 0.937 1.815 ( 0.596 0.222 -0.867) 1.075 1.825 ( 0.310 0.614 0.266) 0.738 1.835 ( 0.056 -0.229 0.977) 1.005 1.845 ( 0.357 0.381 -0.761) 0.923 1.859 ( -0.134 0.037 0.956) 0.966 1.863 ( 0.450 -0.292 -0.760) 0.930 1.875 ( 1.022 -0.579 0.658) 1.346 1.890 ( 1.519 -0.041 -0.796) 1.715 1.893 ( -0.480 -0.152 -1.732) 1.803 1.928 ( -0.171 0.798 1.976) 2.137 1.941 ( 0.345 -0.536 1.091) 1.263 1.960 ( -0.383 0.685 -1.061) 1.320 1.974 ( -0.703 -0.634 -2.247) 2.438 2.021 ( 0.345 0.592 1.049) 1.253 2.030 ( -0.427 -0.206 1.629) 1.697 2.051 ( -0.407 0.981 -1.536) 1.867 2.069 ( -0.864 -0.861 -2.076) 2.408 2.103 ( -1.815 2.013 2.297) 3.553 2.123 ( -2.475 1.437 0.840) 2.982 2.156 ( -3.011 -2.132 1.721) 4.071 2.185 ( -2.654 -3.938 -0.866) 4.827 3.472 ( 0.105 0.210 0.052) 0.240 3.473 ( -0.041 0.177 -0.055) 0.190 3.476 ( 0.213 -0.232 0.019) 0.316 3.477 ( 0.100 -0.233 -0.086) 0.268 3.493 ( -0.417 0.321 0.425) 0.677 3.498 ( -0.435 0.343 -0.124) 0.568 3.500 ( -0.474 -0.331 0.300) 0.651 3.504 ( -0.474 -0.223 -0.093) 0.532 3.554 ( 0.681 1.034 0.096) 1.242 3.560 ( 0.727 1.220 -0.397) 1.475 3.578 ( 0.504 -0.953 -0.350) 1.133 3.587 ( 1.114 -1.141 -1.233) 2.016 3.600 ( -0.553 0.060 0.509) 0.754 3.602 ( -0.444 -0.179 0.580) 0.752 3.610 ( -0.343 0.071 -0.495) 0.607 3.615 ( -0.097 -0.334 -0.612) 0.704 3.708 ( 0.392 0.602 0.718) 1.015 3.723 ( 0.538 -0.797 0.892) 1.312 3.723 ( 0.633 0.553 -0.517) 0.987 3.737 ( 0.280 -0.747 0.100) 0.804 3.755 ( 0.145 0.589 1.788) 1.888 3.773 ( -0.682 -1.343 2.939) 3.303 3.801 ( -0.902 0.931 -2.202) 2.555 3.820 ( -1.336 -0.849 -1.928) 2.494 4.017 ( -1.046 0.696 1.386) 1.870 4.028 ( -1.068 -0.143 1.536) 1.876 4.043 ( -2.113 1.084 -0.859) 2.525 4.065 ( -2.261 -0.931 -1.834) 3.056 4.283 ( 0.825 0.596 0.353) 1.077 4.290 ( 0.802 0.706 -0.316) 1.114 4.294 ( 0.443 -0.346 0.335) 0.654 4.304 ( 0.343 -0.486 -0.614) 0.855 ======================= Grid point 22 (12/12) ======================= q-point: ( 0.40 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( 4.824 -0.575 1.955) 5.237 0.377 ( 2.875 -2.046 3.160) 4.737 0.409 ( 1.999 0.514 0.400) 2.102 0.421 ( 1.569 -0.764 0.272) 1.766 0.442 ( -2.090 0.213 -0.126) 2.104 0.460 ( -0.341 -0.868 -3.113) 3.250 0.464 ( -2.292 1.344 -0.289) 2.672 0.477 ( 0.729 0.674 -2.377) 2.576 0.511 ( 0.082 -1.097 1.712) 2.035 0.515 ( 4.087 -0.991 2.110) 4.705 0.546 ( 0.931 1.276 -0.747) 1.747 0.570 ( 0.669 0.345 -1.214) 1.429 0.576 ( -2.195 1.757 0.257) 2.823 0.591 ( 0.007 0.572 -0.400) 0.698 0.593 ( -0.281 0.874 -0.370) 0.990 0.599 ( -0.912 -0.334 -0.200) 0.991 0.603 ( -1.911 0.562 2.043) 2.853 0.621 ( 0.155 0.394 -1.238) 1.309 0.635 ( -1.584 1.134 -0.828) 2.116 0.643 ( -0.479 0.419 -0.793) 1.017 0.663 ( -0.046 0.854 0.708) 1.110 0.664 ( -0.102 0.165 0.460) 0.499 0.673 ( 0.554 -0.930 0.937) 1.432 0.687 ( 0.019 -0.118 -0.935) 0.943 0.695 ( -0.697 1.162 -1.731) 2.199 0.698 ( -0.645 -0.739 -0.283) 1.021 0.706 ( -0.409 -1.264 -1.112) 1.733 0.720 ( -0.797 -0.733 -1.817) 2.116 0.740 ( 0.182 -1.195 0.305) 1.246 0.749 ( 0.159 -0.642 0.180) 0.685 0.755 ( 0.346 -1.366 -0.057) 1.411 0.758 ( -0.922 -0.977 -0.477) 1.425 0.776 ( 0.463 -0.018 0.828) 0.949 0.789 ( 1.331 -0.541 1.571) 2.129 0.792 ( 1.218 0.973 0.934) 1.817 0.804 ( 0.093 0.105 0.591) 0.607 0.813 ( 0.239 0.105 0.315) 0.409 0.818 ( 0.534 0.687 -0.118) 0.878 0.831 ( -0.200 -0.995 0.786) 1.283 0.831 ( 1.264 -1.442 -1.098) 2.210 0.837 ( 0.288 0.456 1.062) 1.191 0.846 ( 0.542 0.605 1.183) 1.435 0.848 ( -0.042 0.293 1.075) 1.115 0.866 ( 0.001 -0.331 0.973) 1.028 0.871 ( -0.398 0.116 0.121) 0.432 0.879 ( -0.560 -0.128 0.032) 0.576 0.884 ( 1.457 -0.631 0.318) 1.619 0.892 ( 1.254 -0.905 0.554) 1.643 0.897 ( 0.899 0.432 0.244) 1.027 0.913 ( 0.546 -0.718 0.237) 0.933 0.922 ( 1.500 1.318 -0.581) 2.080 0.931 ( 0.397 0.135 0.087) 0.428 0.934 ( -0.487 1.807 0.380) 1.910 0.942 ( 0.993 0.912 -0.708) 1.523 0.957 ( -0.492 0.195 -0.701) 0.879 0.968 ( -0.155 -0.607 -0.381) 0.733 0.970 ( 1.047 -0.049 -0.828) 1.336 0.973 ( -0.604 0.012 -0.648) 0.886 0.982 ( -0.693 1.807 -1.263) 2.311 0.993 ( -0.976 1.411 -0.912) 1.943 1.004 ( -0.532 -0.302 0.409) 0.736 1.007 ( 0.243 -0.217 0.253) 0.412 1.010 ( 0.202 0.001 0.739) 0.766 1.018 ( -1.309 -0.749 0.689) 1.658 1.021 ( -0.610 -0.807 -0.657) 1.206 1.026 ( 0.197 -0.344 0.143) 0.421 1.036 ( 0.136 0.149 0.660) 0.690 1.042 ( 1.298 -0.271 1.385) 1.918 1.043 ( -0.093 -0.441 0.442) 0.631 1.053 ( 0.963 -0.351 -0.134) 1.033 1.062 ( 0.516 -0.841 -0.406) 1.067 1.067 ( -0.894 0.391 -0.682) 1.190 1.074 ( -0.750 -0.172 0.410) 0.872 1.080 ( -0.376 0.164 -0.979) 1.062 1.087 ( -0.078 -0.417 0.061) 0.428 1.094 ( 0.189 0.668 -0.297) 0.755 1.100 ( -0.688 -0.611 -1.482) 1.745 1.104 ( 0.879 0.500 0.122) 1.019 1.110 ( 0.438 0.692 -0.265) 0.861 1.119 ( -0.195 0.337 -0.124) 0.409 1.121 ( -0.262 0.976 -0.597) 1.174 1.133 ( 0.175 0.006 -1.383) 1.394 1.145 ( -0.097 -0.609 -0.798) 1.008 1.156 ( 0.205 -0.692 -0.497) 0.876 1.160 ( -0.898 -0.012 0.114) 0.905 1.168 ( 0.019 0.522 -0.049) 0.525 1.173 ( -0.238 1.125 1.343) 1.768 1.182 ( 0.195 -0.995 1.571) 1.870 1.187 ( -1.464 0.290 0.217) 1.508 1.192 ( -0.292 -0.206 0.781) 0.858 1.199 ( -0.017 -0.915 1.270) 1.566 1.205 ( 0.238 -0.118 0.406) 0.485 1.212 ( -0.375 -0.625 0.857) 1.125 1.219 ( -0.176 -0.449 -0.196) 0.520 1.226 ( -0.558 -0.097 -0.825) 1.000 1.234 ( -1.127 -0.805 -0.983) 1.699 1.248 ( 0.208 0.071 1.878) 1.890 1.251 ( -0.292 -0.150 0.633) 0.713 1.268 ( 0.233 0.279 -0.455) 0.582 1.279 ( -0.985 0.181 -0.052) 1.002 1.286 ( -0.179 0.937 -0.490) 1.072 1.290 ( -1.398 0.520 -0.366) 1.536 1.299 ( -0.152 1.234 -0.385) 1.302 1.308 ( 0.832 0.552 -0.609) 1.170 1.316 ( -1.195 -0.845 -1.578) 2.153 1.323 ( 0.611 -0.367 -0.412) 0.823 1.329 ( 0.272 -0.024 -0.111) 0.294 1.332 ( -0.485 0.496 -0.763) 1.031 1.340 ( -0.373 0.657 -0.929) 1.197 1.343 ( 0.360 -0.443 0.496) 0.756 1.352 ( -0.858 -0.922 0.811) 1.498 1.360 ( 0.402 -0.645 -0.253) 0.801 1.379 ( 1.421 0.900 -0.642) 1.800 1.385 ( 0.966 0.903 -0.787) 1.539 1.394 ( 1.136 -0.770 0.231) 1.392 1.407 ( 1.565 -0.376 0.085) 1.612 1.415 ( -0.288 0.717 0.040) 0.774 1.420 ( -0.282 0.371 -0.448) 0.646 1.431 ( -0.085 0.634 -1.182) 1.344 1.434 ( 0.299 -0.287 0.227) 0.473 1.441 ( 0.800 0.521 -0.770) 1.226 1.443 ( 0.319 -0.005 -0.606) 0.685 1.444 ( 0.598 -0.741 0.085) 0.956 1.455 ( -0.326 -0.505 -1.610) 1.719 1.466 ( 1.369 1.205 0.839) 2.008 1.476 ( 0.705 0.076 1.851) 1.982 1.477 ( 1.700 1.329 0.206) 2.168 1.495 ( -0.765 -0.291 0.577) 1.001 1.500 ( 0.379 -0.468 0.490) 0.776 1.501 ( 0.227 0.038 0.056) 0.237 1.506 ( -1.334 -0.252 1.008) 1.691 1.521 ( -0.129 -0.339 0.277) 0.456 1.523 ( 1.056 -0.598 0.927) 1.527 1.535 ( -0.523 -0.598 0.527) 0.954 1.540 ( 0.228 0.606 -0.287) 0.708 1.555 ( -0.857 0.677 -0.870) 1.396 1.565 ( 1.362 -1.465 1.209) 2.337 1.575 ( -0.555 0.073 0.864) 1.030 1.580 ( -0.862 0.693 2.210) 2.471 1.589 ( 0.980 1.018 0.522) 1.506 1.597 ( -0.354 -0.439 0.743) 0.933 1.602 ( 1.239 0.265 0.078) 1.270 1.611 ( 0.385 0.935 -0.618) 1.185 1.619 ( 0.414 -0.087 0.860) 0.958 1.625 ( 0.896 -0.357 -1.106) 1.468 1.627 ( 0.037 -0.247 0.380) 0.455 1.639 ( -1.115 -0.947 -0.318) 1.497 1.642 ( -0.036 -0.423 0.484) 0.644 1.655 ( -0.125 0.893 -1.463) 1.718 1.672 ( -0.496 -1.070 -1.335) 1.781 1.673 ( -0.698 -1.147 -0.130) 1.349 1.687 ( -0.838 -1.072 -1.299) 1.881 1.726 ( 0.635 0.629 0.281) 0.937 1.731 ( 0.665 0.257 -0.060) 0.716 1.739 ( -1.069 0.230 -1.128) 1.571 1.751 ( -0.637 -1.028 -1.433) 1.875 1.770 ( -0.362 0.598 0.827) 1.083 1.775 ( 0.174 0.246 0.411) 0.510 1.781 ( -0.391 0.770 0.656) 1.084 1.791 ( -0.355 -0.091 -0.551) 0.661 1.795 ( 0.052 0.654 -0.189) 0.682 1.803 ( 0.513 0.435 -0.374) 0.769 1.807 ( -0.363 0.423 -1.196) 1.320 1.810 ( 0.516 0.225 -0.856) 1.024 1.817 ( -0.473 0.103 0.896) 1.018 1.828 ( -0.717 -0.501 0.171) 0.891 1.832 ( -0.927 0.328 -0.586) 1.145 1.844 ( -1.572 -0.799 -0.810) 1.940 1.889 ( 2.374 0.854 1.851) 3.129 1.904 ( 1.712 0.109 0.947) 1.960 1.917 ( 2.031 -0.644 0.319) 2.155 1.924 ( 1.297 -0.518 0.100) 1.401 1.929 ( -0.071 0.699 0.794) 1.061 1.935 ( -0.775 1.003 0.443) 1.343 1.947 ( -1.007 -0.314 0.250) 1.084 1.962 ( -1.110 -0.783 -0.779) 1.566 2.025 ( 0.433 0.056 1.759) 1.812 2.027 ( 0.513 -0.076 1.954) 2.021 2.044 ( -0.753 0.425 1.169) 1.454 2.052 ( -1.366 -0.346 1.386) 1.976 2.072 ( -0.377 1.501 -0.841) 1.761 2.089 ( -0.734 -0.686 -0.988) 1.409 2.094 ( -1.521 0.363 -1.095) 1.909 2.129 ( -2.793 -2.491 -2.759) 4.650 3.475 ( 0.277 0.240 0.061) 0.371 3.476 ( 0.388 0.289 -0.059) 0.488 3.480 ( 0.147 -0.102 0.071) 0.192 3.482 ( 0.165 -0.227 -0.114) 0.303 3.484 ( -0.250 0.046 0.241) 0.351 3.488 ( -0.516 0.150 -0.136) 0.555 3.489 ( -0.485 -0.245 0.148) 0.563 3.492 ( -0.596 -0.117 -0.096) 0.615 3.568 ( 0.772 0.551 0.372) 1.019 3.577 ( 0.641 0.452 -0.217) 0.814 3.583 ( -0.216 -0.353 0.184) 0.453 3.585 ( -0.661 -0.331 0.218) 0.771 3.594 ( 0.109 0.315 0.549) 0.642 3.601 ( -0.286 0.626 -0.487) 0.843 3.608 ( 0.367 -0.761 -1.317) 1.565 3.613 ( -0.118 -0.592 -1.250) 1.388 3.718 ( 0.574 0.693 1.270) 1.557 3.730 ( -0.478 0.320 1.705) 1.800 3.734 ( 0.414 -0.673 1.027) 1.296 3.737 ( 0.315 -0.357 0.301) 0.563 3.762 ( 0.104 0.201 1.108) 1.130 3.771 ( 0.988 -0.546 -0.757) 1.359 3.778 ( -1.185 0.914 -1.308) 1.988 3.794 ( -1.224 -0.681 -1.426) 1.999 4.007 ( 0.105 0.172 0.250) 0.321 4.009 ( -0.489 0.236 0.294) 0.618 4.013 ( -0.877 0.082 0.156) 0.895 4.024 ( -1.587 -0.644 -0.603) 1.816 4.298 ( 0.626 0.175 0.142) 0.665 4.300 ( 0.271 0.014 0.226) 0.353 4.302 ( 0.170 0.289 -0.137) 0.362 4.306 ( -0.163 -0.113 -0.301) 0.361 =================== 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 3/9720 10.0 0.541 0.645 0.676 0.000 0.000 -0.000 3/9720 20.0 0.157 0.174 0.185 0.000 0.000 -0.000 3/9720 30.0 0.095 0.101 0.110 0.000 0.000 -0.000 3/9720 40.0 0.071 0.073 0.081 0.000 0.000 -0.000 3/9720 50.0 0.057 0.058 0.067 0.000 0.000 -0.000 3/9720 60.0 0.049 0.048 0.057 0.000 0.000 -0.000 3/9720 70.0 0.042 0.042 0.050 0.000 0.000 -0.000 3/9720 80.0 0.037 0.037 0.044 0.000 0.000 -0.000 3/9720 90.0 0.034 0.033 0.040 0.000 0.000 -0.000 3/9720 100.0 0.031 0.030 0.036 0.000 0.000 -0.000 3/9720 110.0 0.028 0.027 0.033 0.000 0.000 -0.000 3/9720 120.0 0.026 0.025 0.031 0.000 0.000 -0.000 3/9720 130.0 0.024 0.023 0.029 0.000 0.000 -0.000 3/9720 140.0 0.022 0.021 0.027 0.000 0.000 -0.000 3/9720 150.0 0.021 0.020 0.025 0.000 0.000 -0.000 3/9720 160.0 0.020 0.019 0.024 0.000 0.000 -0.000 3/9720 170.0 0.018 0.018 0.022 0.000 0.000 -0.000 3/9720 180.0 0.017 0.017 0.021 0.000 0.000 -0.000 3/9720 190.0 0.017 0.016 0.020 0.000 0.000 -0.000 3/9720 200.0 0.016 0.015 0.019 0.000 0.000 -0.000 3/9720 210.0 0.015 0.014 0.018 0.000 0.000 -0.000 3/9720 220.0 0.014 0.014 0.017 0.000 0.000 -0.000 3/9720 230.0 0.014 0.013 0.017 0.000 0.000 -0.000 3/9720 240.0 0.013 0.013 0.016 0.000 0.000 -0.000 3/9720 250.0 0.013 0.012 0.015 0.000 0.000 -0.000 3/9720 260.0 0.012 0.012 0.015 0.000 0.000 -0.000 3/9720 270.0 0.012 0.011 0.014 0.000 0.000 -0.000 3/9720 280.0 0.011 0.011 0.014 0.000 0.000 -0.000 3/9720 290.0 0.011 0.010 0.013 0.000 0.000 -0.000 3/9720 300.0 0.011 0.010 0.013 0.000 0.000 -0.000 3/9720 310.0 0.010 0.010 0.012 0.000 0.000 -0.000 3/9720 320.0 0.010 0.009 0.012 0.000 0.000 -0.000 3/9720 330.0 0.010 0.009 0.012 0.000 0.000 -0.000 3/9720 340.0 0.009 0.009 0.011 0.000 0.000 -0.000 3/9720 350.0 0.009 0.009 0.011 0.000 0.000 -0.000 3/9720 360.0 0.009 0.008 0.011 0.000 0.000 -0.000 3/9720 370.0 0.009 0.008 0.010 0.000 0.000 -0.000 3/9720 380.0 0.008 0.008 0.010 0.000 0.000 -0.000 3/9720 390.0 0.008 0.008 0.010 0.000 0.000 -0.000 3/9720 400.0 0.008 0.008 0.010 0.000 0.000 -0.000 3/9720 410.0 0.008 0.007 0.009 0.000 0.000 -0.000 3/9720 420.0 0.008 0.007 0.009 0.000 0.000 -0.000 3/9720 430.0 0.007 0.007 0.009 0.000 0.000 -0.000 3/9720 440.0 0.007 0.007 0.009 0.000 0.000 -0.000 3/9720 450.0 0.007 0.007 0.009 0.000 0.000 -0.000 3/9720 460.0 0.007 0.007 0.008 0.000 0.000 -0.000 3/9720 470.0 0.007 0.006 0.008 0.000 0.000 -0.000 3/9720 480.0 0.007 0.006 0.008 0.000 0.000 -0.000 3/9720 490.0 0.007 0.006 0.008 0.000 0.000 -0.000 3/9720 500.0 0.006 0.006 0.008 0.000 0.000 -0.000 3/9720 510.0 0.006 0.006 0.008 0.000 0.000 -0.000 3/9720 520.0 0.006 0.006 0.007 0.000 0.000 -0.000 3/9720 530.0 0.006 0.006 0.007 0.000 0.000 -0.000 3/9720 540.0 0.006 0.006 0.007 0.000 0.000 -0.000 3/9720 550.0 0.006 0.006 0.007 0.000 0.000 -0.000 3/9720 560.0 0.006 0.005 0.007 0.000 0.000 -0.000 3/9720 570.0 0.006 0.005 0.007 0.000 0.000 -0.000 3/9720 580.0 0.005 0.005 0.007 0.000 0.000 -0.000 3/9720 590.0 0.005 0.005 0.007 0.000 0.000 -0.000 3/9720 600.0 0.005 0.005 0.006 0.000 0.000 -0.000 3/9720 610.0 0.005 0.005 0.006 0.000 0.000 -0.000 3/9720 620.0 0.005 0.005 0.006 0.000 0.000 -0.000 3/9720 630.0 0.005 0.005 0.006 0.000 0.000 -0.000 3/9720 640.0 0.005 0.005 0.006 0.000 0.000 -0.000 3/9720 650.0 0.005 0.005 0.006 0.000 0.000 -0.000 3/9720 660.0 0.005 0.005 0.006 0.000 0.000 -0.000 3/9720 670.0 0.005 0.005 0.006 0.000 0.000 -0.000 3/9720 680.0 0.005 0.004 0.006 0.000 0.000 -0.000 3/9720 690.0 0.005 0.004 0.006 0.000 0.000 -0.000 3/9720 700.0 0.005 0.004 0.006 0.000 0.000 -0.000 3/9720 710.0 0.004 0.004 0.005 0.000 0.000 -0.000 3/9720 720.0 0.004 0.004 0.005 0.000 0.000 -0.000 3/9720 730.0 0.004 0.004 0.005 0.000 0.000 -0.000 3/9720 740.0 0.004 0.004 0.005 0.000 0.000 -0.000 3/9720 750.0 0.004 0.004 0.005 0.000 0.000 -0.000 3/9720 760.0 0.004 0.004 0.005 0.000 0.000 -0.000 3/9720 770.0 0.004 0.004 0.005 0.000 0.000 -0.000 3/9720 780.0 0.004 0.004 0.005 0.000 0.000 -0.000 3/9720 790.0 0.004 0.004 0.005 0.000 0.000 -0.000 3/9720 800.0 0.004 0.004 0.005 0.000 0.000 -0.000 3/9720 810.0 0.004 0.004 0.005 0.000 0.000 -0.000 3/9720 820.0 0.004 0.004 0.005 0.000 0.000 -0.000 3/9720 830.0 0.004 0.004 0.005 0.000 0.000 -0.000 3/9720 840.0 0.004 0.004 0.005 0.000 0.000 -0.000 3/9720 850.0 0.004 0.004 0.005 0.000 0.000 -0.000 3/9720 860.0 0.004 0.004 0.005 0.000 0.000 -0.000 3/9720 870.0 0.004 0.003 0.004 0.000 0.000 -0.000 3/9720 880.0 0.004 0.003 0.004 0.000 0.000 -0.000 3/9720 890.0 0.004 0.003 0.004 0.000 0.000 -0.000 3/9720 900.0 0.004 0.003 0.004 0.000 0.000 -0.000 3/9720 910.0 0.004 0.003 0.004 0.000 0.000 -0.000 3/9720 920.0 0.003 0.003 0.004 0.000 0.000 -0.000 3/9720 930.0 0.003 0.003 0.004 0.000 0.000 -0.000 3/9720 940.0 0.003 0.003 0.004 0.000 0.000 -0.000 3/9720 950.0 0.003 0.003 0.004 0.000 0.000 -0.000 3/9720 960.0 0.003 0.003 0.004 0.000 0.000 -0.000 3/9720 970.0 0.003 0.003 0.004 0.000 0.000 -0.000 3/9720 980.0 0.003 0.003 0.004 0.000 0.000 -0.000 3/9720 990.0 0.003 0.003 0.004 0.000 0.000 -0.000 3/9720 1000.0 0.003 0.003 0.004 0.000 0.000 -0.000 3/9720 Thermal conductivity related properties were written into "kappa-m533.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:27:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|