# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/5674d16b-12db-49d7-85e7-3bd6e09d8740/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Ac2S3 / I-42d (122) / materials id 32800](https://mdr.nims.go.jp/datasets/76dce202-d6ee-4fba-9714-73661f884aee) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 09:20:34]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-42d (122)Number of symmetry operations in supercell: 16------------------------------ primitive cell ------------------------------Lattice vectors: a -4.467666849999999 4.467666849999999 13.348039200000001 b 4.467666849999999 -4.467666849999999 13.348039200000001 c 4.467666849999999 4.467666849999999 -13.348039200000001Atomic positions (fractional): *1 Ac 0.89869015319093 0.78077589259698 0.60169331391884 227.000 *2 Ac 0.58476532366096 0.08476532366096 0.50000000000000 227.000 *3 Ac 0.87500000000000 0.50521941436438 0.13021941436438 227.000 4 Ac 0.57091742132185 0.46922410740302 0.61791426059395 227.000 5 Ac 0.16523467633904 0.16523467633904 0.00000000000000 227.000 6 Ac 0.85130984680907 0.95300316072790 0.38208573940605 227.000 7 Ac 0.37500000000000 0.74478058563562 0.86978058563562 227.000 8 Ac 0.53077589259698 0.14869015319093 0.10169331391884 227.000 9 Ac 0.83476532366096 0.83476532366096 0.00000000000000 227.000 10 Ac 0.25521941436438 0.12500000000000 0.63021941436438 227.000 11 Ac 0.04699683927210 0.42908257867815 0.89830668608116 227.000 12 Ac 0.49478058563562 0.62500000000000 0.36978058563562 227.000 13 Ac 0.91523467633904 0.41523467633904 0.50000000000000 227.000 14 Ac 0.21922410740302 0.82091742132185 0.11791426059395 227.000 15 Ac 0.70300316072790 0.10130984680907 0.88208573940605 227.000 16 Ac 0.17908257867815 0.29699683927210 0.39830668608116 227.000 *17 S 0.24090261612018 0.99345932386947 0.09926535161955 32.065 *18 S 0.67914376148443 0.78506447175241 0.25524049852029 32.065 19 S 0.89419397224992 0.14163726450063 0.90073464838045 32.065 20 S 0.85580602775008 0.25654067613053 0.74744329225071 32.065 21 S 0.50909738387982 0.10836273549937 0.25255670774929 32.065 22 S 0.52982397323213 0.42390326296415 0.74475950147972 32.065 *23 S 0.89810462473179 0.65173203716731 0.08191788727430 32.065 24 S 0.22017602676787 0.46493552824759 0.39407928973202 32.065 25 S 0.34826796283269 0.43018585010698 0.24637258756448 32.065 26 S 0.56981414989302 0.81618673745749 0.91808211272570 32.065 27 S 0.07085623851557 0.82609673703585 0.60592071026798 32.065 28 S 0.53506447175241 0.92914376148443 0.75524049852029 32.065 29 S 0.17390326296415 0.77982397323213 0.24475950147972 32.065 30 S 0.18381326254251 0.10189537526821 0.75362741243552 32.065 31 S 0.57609673703585 0.32085623851557 0.10592071026798 32.065 32 S 0.89163726450063 0.14419397224992 0.40073464838045 32.065 33 S 0.00654067613053 0.10580602775008 0.24744329225071 32.065 34 S 0.21493552824759 0.47017602676787 0.89407928973202 32.065 35 S 0.74345932386947 0.49090261612018 0.59926535161955 32.065 36 S 0.18018585010698 0.59826796283269 0.74637258756448 32.065 37 S 0.85189537526821 0.43381326254251 0.25362741243552 32.065 38 S 0.85836273549937 0.75909738387982 0.75255670774929 32.065 39 S 0.56618673745749 0.81981414989302 0.41808211272570 32.065 40 S 0.40173203716731 0.14810462473179 0.58191788727430 32.065-------------------------------- unit cell ---------------------------------Lattice vectors: a 8.935333699999997 0.000000000000000 0.000000000000000 b 0.000000000000000 8.935333699999997 0.000000000000000 c 0.000000000000000 0.000000000000000 26.696078400000001Atomic positions (fractional): *1 Ac 0.74188952666244 0.85980378725639 0.03888636593454 227.000 > 1 *2 Ac 0.00000000000000 0.50000000000000 0.08476532366096 227.000 > 2 *3 Ac 0.38021941436438 0.75000000000000 0.12500000000000 227.000 > 3 4 Ac 0.25811047333756 0.35980378725639 0.21111363406546 227.000 > 4 5 Ac 0.00000000000000 0.00000000000000 0.16523467633904 227.000 > 5 6 Ac 0.74188952666244 0.64019621274361 0.21111363406546 227.000 > 6 7 Ac 0.61978058563562 0.25000000000000 0.12500000000000 227.000 > 7 8 Ac 0.85980378725639 0.24188952666244 0.28888636593454 227.000 > 8 9 Ac 0.50000000000000 0.50000000000000 0.33476532366096 227.000 > 9 10 Ac 0.75000000000000 0.88021941436438 0.37500000000000 227.000 > 10 11 Ac 0.14019621274361 0.75811047333756 0.28888636593454 227.000 > 11 12 Ac 0.25000000000000 0.11978058563562 0.37500000000000 227.000 > 12 13 Ac 0.00000000000000 0.50000000000000 0.41523467633904 227.000 > 13 14 Ac 0.35980378725639 0.75811047333756 0.46111363406546 227.000 > 14 15 Ac 0.64019621274361 0.24188952666244 0.46111363406546 227.000 > 15 16 Ac 0.25811047333756 0.14019621274361 0.03888636593454 227.000 > 16 17 Ac 0.24188952666244 0.35980378725639 0.53888636593454 227.000 > 1 18 Ac 0.50000000000000 0.00000000000000 0.58476532366096 227.000 > 2 19 Ac 0.88021941436438 0.25000000000000 0.62500000000000 227.000 > 3 20 Ac 0.75811047333756 0.85980378725639 0.71111363406546 227.000 > 4 21 Ac 0.50000000000000 0.50000000000000 0.66523467633904 227.000 > 5 22 Ac 0.24188952666244 0.14019621274361 0.71111363406546 227.000 > 6 23 Ac 0.11978058563562 0.75000000000000 0.62500000000000 227.000 > 7 24 Ac 0.35980378725639 0.74188952666244 0.78888636593454 227.000 > 8 25 Ac 0.00000000000000 0.00000000000000 0.83476532366096 227.000 > 9 26 Ac 0.25000000000000 0.38021941436438 0.87500000000000 227.000 > 10 27 Ac 0.64019621274361 0.25811047333756 0.78888636593454 227.000 > 11 28 Ac 0.75000000000000 0.61978058563562 0.87500000000000 227.000 > 12 29 Ac 0.50000000000000 0.00000000000000 0.91523467633904 227.000 > 13 30 Ac 0.85980378725639 0.25811047333756 0.96111363406546 227.000 > 14 31 Ac 0.14019621274361 0.74188952666244 0.96111363406546 227.000 > 15 32 Ac 0.75811047333756 0.64019621274361 0.53888636593454 227.000 > 16 *33 S 0.92591102968442 0.17335432193513 0.06754829418505 32.065 > 17 *34 S 0.68058060439413 0.57465989412615 0.10448386735828 32.065 > 18 35 S 0.07408897031558 0.82664567806487 0.06754829418505 32.065 > 19 36 S 0.07408897031558 0.67335432193513 0.18245170581495 32.065 > 20 37 S 0.92591102968442 0.32664567806487 0.18245170581495 32.065 > 21 38 S 0.31941939560587 0.42534010587385 0.10448386735828 32.065 > 22 *39 S 0.41777264985491 0.66414523741939 0.23395938731240 32.065 > 23 40 S 0.31941939560587 0.07465989412615 0.14551613264172 32.065 > 24 41 S 0.16414523741939 0.08222735014509 0.26604061268760 32.065 > 25 42 S 0.58222735014509 0.33585476258061 0.23395938731240 32.065 > 26 43 S 0.68058060439413 0.92534010587385 0.14551613264172 32.065 > 27 44 S 0.57465989412615 0.18058060439413 0.35448386735828 32.065 > 28 45 S 0.42534010587385 0.81941939560587 0.35448386735828 32.065 > 29 46 S 0.83585476258061 0.91777264985491 0.26604061268760 32.065 > 30 47 S 0.92534010587385 0.18058060439413 0.39551613264172 32.065 > 31 48 S 0.82664567806487 0.57408897031558 0.31754829418505 32.065 > 32 49 S 0.67335432193513 0.57408897031558 0.43245170581495 32.065 > 33 50 S 0.07465989412615 0.81941939560587 0.39551613264172 32.065 > 34 51 S 0.17335432193513 0.42591102968442 0.31754829418505 32.065 > 35 52 S 0.58222735014509 0.16414523741939 0.01604061268760 32.065 > 36 53 S 0.41777264985491 0.83585476258061 0.01604061268760 32.065 > 37 54 S 0.32664567806487 0.42591102968442 0.43245170581495 32.065 > 38 55 S 0.33585476258061 0.08222735014509 0.48395938731240 32.065 > 39 56 S 0.66414523741939 0.91777264985491 0.48395938731240 32.065 > 40 57 S 0.42591102968442 0.67335432193513 0.56754829418505 32.065 > 17 58 S 0.18058060439413 0.07465989412615 0.60448386735828 32.065 > 18 59 S 0.57408897031558 0.32664567806487 0.56754829418505 32.065 > 19 60 S 0.57408897031558 0.17335432193513 0.68245170581495 32.065 > 20 61 S 0.42591102968442 0.82664567806487 0.68245170581495 32.065 > 21 62 S 0.81941939560587 0.92534010587385 0.60448386735828 32.065 > 22 63 S 0.91777264985491 0.16414523741939 0.73395938731240 32.065 > 23 64 S 0.81941939560587 0.57465989412615 0.64551613264172 32.065 > 24 65 S 0.66414523741939 0.58222735014509 0.76604061268760 32.065 > 25 66 S 0.08222735014509 0.83585476258061 0.73395938731240 32.065 > 26 67 S 0.18058060439413 0.42534010587385 0.64551613264172 32.065 > 27 68 S 0.07465989412615 0.68058060439413 0.85448386735828 32.065 > 28 69 S 0.92534010587385 0.31941939560587 0.85448386735828 32.065 > 29 70 S 0.33585476258061 0.41777264985491 0.76604061268760 32.065 > 30 71 S 0.42534010587385 0.68058060439413 0.89551613264172 32.065 > 31 72 S 0.32664567806487 0.07408897031558 0.81754829418505 32.065 > 32 73 S 0.17335432193513 0.07408897031558 0.93245170581495 32.065 > 33 74 S 0.57465989412615 0.31941939560587 0.89551613264172 32.065 > 34 75 S 0.67335432193513 0.92591102968442 0.81754829418505 32.065 > 35 76 S 0.08222735014509 0.66414523741939 0.51604061268760 32.065 > 36 77 S 0.91777264985491 0.33585476258061 0.51604061268760 32.065 > 37 78 S 0.82664567806487 0.92591102968442 0.93245170581495 32.065 > 38 79 S 0.83585476258061 0.58222735014509 0.98395938731240 32.065 > 39 80 S 0.16414523741939 0.41777264985491 0.98395938731240 32.065 > 40-------------------------------- super cell --------------------------------Lattice vectors: a 8.935333699999997 0.000000000000000 0.000000000000000 b 0.000000000000000 8.935333699999997 0.000000000000000 c 0.000000000000000 0.000000000000000 26.696078400000001Atomic positions (fractional): *1 Ac 0.74188952666244 0.85980378725639 0.03888636593454 227.000 > 1 *2 Ac 0.00000000000000 0.50000000000000 0.08476532366096 227.000 > 2 *3 Ac 0.38021941436438 0.75000000000000 0.12500000000000 227.000 > 3 4 Ac 0.25811047333756 0.35980378725639 0.21111363406546 227.000 > 4 5 Ac 0.00000000000000 0.00000000000000 0.16523467633904 227.000 > 5 6 Ac 0.74188952666244 0.64019621274361 0.21111363406546 227.000 > 6 7 Ac 0.61978058563562 0.25000000000000 0.12500000000000 227.000 > 7 8 Ac 0.85980378725639 0.24188952666244 0.28888636593454 227.000 > 8 9 Ac 0.50000000000000 0.50000000000000 0.33476532366096 227.000 > 9 10 Ac 0.75000000000000 0.88021941436438 0.37500000000000 227.000 > 10 11 Ac 0.14019621274361 0.75811047333756 0.28888636593454 227.000 > 11 12 Ac 0.25000000000000 0.11978058563562 0.37500000000000 227.000 > 12 13 Ac 0.00000000000000 0.50000000000000 0.41523467633904 227.000 > 13 14 Ac 0.35980378725639 0.75811047333756 0.46111363406546 227.000 > 14 15 Ac 0.64019621274361 0.24188952666244 0.46111363406546 227.000 > 15 16 Ac 0.25811047333756 0.14019621274361 0.03888636593454 227.000 > 16 17 Ac 0.24188952666244 0.35980378725639 0.53888636593454 227.000 > 1 18 Ac 0.50000000000000 0.00000000000000 0.58476532366096 227.000 > 2 19 Ac 0.88021941436438 0.25000000000000 0.62500000000000 227.000 > 3 20 Ac 0.75811047333756 0.85980378725639 0.71111363406546 227.000 > 4 21 Ac 0.50000000000000 0.50000000000000 0.66523467633904 227.000 > 5 22 Ac 0.24188952666244 0.14019621274361 0.71111363406546 227.000 > 6 23 Ac 0.11978058563562 0.75000000000000 0.62500000000000 227.000 > 7 24 Ac 0.35980378725639 0.74188952666244 0.78888636593454 227.000 > 8 25 Ac 0.00000000000000 0.00000000000000 0.83476532366096 227.000 > 9 26 Ac 0.25000000000000 0.38021941436438 0.87500000000000 227.000 > 10 27 Ac 0.64019621274361 0.25811047333756 0.78888636593454 227.000 > 11 28 Ac 0.75000000000000 0.61978058563562 0.87500000000000 227.000 > 12 29 Ac 0.50000000000000 0.00000000000000 0.91523467633904 227.000 > 13 30 Ac 0.85980378725639 0.25811047333756 0.96111363406546 227.000 > 14 31 Ac 0.14019621274361 0.74188952666244 0.96111363406546 227.000 > 15 32 Ac 0.75811047333756 0.64019621274361 0.53888636593454 227.000 > 16 *33 S 0.92591102968442 0.17335432193513 0.06754829418505 32.065 > 17 *34 S 0.68058060439413 0.57465989412615 0.10448386735828 32.065 > 18 35 S 0.07408897031558 0.82664567806487 0.06754829418505 32.065 > 19 36 S 0.07408897031558 0.67335432193513 0.18245170581495 32.065 > 20 37 S 0.92591102968442 0.32664567806487 0.18245170581495 32.065 > 21 38 S 0.31941939560587 0.42534010587385 0.10448386735828 32.065 > 22 *39 S 0.41777264985491 0.66414523741939 0.23395938731240 32.065 > 23 40 S 0.31941939560587 0.07465989412615 0.14551613264172 32.065 > 24 41 S 0.16414523741939 0.08222735014509 0.26604061268760 32.065 > 25 42 S 0.58222735014509 0.33585476258061 0.23395938731240 32.065 > 26 43 S 0.68058060439413 0.92534010587385 0.14551613264172 32.065 > 27 44 S 0.57465989412615 0.18058060439413 0.35448386735828 32.065 > 28 45 S 0.42534010587385 0.81941939560587 0.35448386735828 32.065 > 29 46 S 0.83585476258061 0.91777264985491 0.26604061268760 32.065 > 30 47 S 0.92534010587385 0.18058060439413 0.39551613264172 32.065 > 31 48 S 0.82664567806487 0.57408897031558 0.31754829418505 32.065 > 32 49 S 0.67335432193513 0.57408897031558 0.43245170581495 32.065 > 33 50 S 0.07465989412615 0.81941939560587 0.39551613264172 32.065 > 34 51 S 0.17335432193513 0.42591102968442 0.31754829418505 32.065 > 35 52 S 0.58222735014509 0.16414523741939 0.01604061268760 32.065 > 36 53 S 0.41777264985491 0.83585476258061 0.01604061268760 32.065 > 37 54 S 0.32664567806487 0.42591102968442 0.43245170581495 32.065 > 38 55 S 0.33585476258061 0.08222735014509 0.48395938731240 32.065 > 39 56 S 0.66414523741939 0.91777264985491 0.48395938731240 32.065 > 40 57 S 0.42591102968442 0.67335432193513 0.56754829418505 32.065 > 17 58 S 0.18058060439413 0.07465989412615 0.60448386735828 32.065 > 18 59 S 0.57408897031558 0.32664567806487 0.56754829418505 32.065 > 19 60 S 0.57408897031558 0.17335432193513 0.68245170581495 32.065 > 20 61 S 0.42591102968442 0.82664567806487 0.68245170581495 32.065 > 21 62 S 0.81941939560587 0.92534010587385 0.60448386735828 32.065 > 22 63 S 0.91777264985491 0.16414523741939 0.73395938731240 32.065 > 23 64 S 0.81941939560587 0.57465989412615 0.64551613264172 32.065 > 24 65 S 0.66414523741939 0.58222735014509 0.76604061268760 32.065 > 25 66 S 0.08222735014509 0.83585476258061 0.73395938731240 32.065 > 26 67 S 0.18058060439413 0.42534010587385 0.64551613264172 32.065 > 27 68 S 0.07465989412615 0.68058060439413 0.85448386735828 32.065 > 28 69 S 0.92534010587385 0.31941939560587 0.85448386735828 32.065 > 29 70 S 0.33585476258061 0.41777264985491 0.76604061268760 32.065 > 30 71 S 0.42534010587385 0.68058060439413 0.89551613264172 32.065 > 31 72 S 0.32664567806487 0.07408897031558 0.81754829418505 32.065 > 32 73 S 0.17335432193513 0.07408897031558 0.93245170581495 32.065 > 33 74 S 0.57465989412615 0.31941939560587 0.89551613264172 32.065 > 34 75 S 0.67335432193513 0.92591102968442 0.81754829418505 32.065 > 35 76 S 0.08222735014509 0.66414523741939 0.51604061268760 32.065 > 36 77 S 0.91777264985491 0.33585476258061 0.51604061268760 32.065 > 37 78 S 0.82664567806487 0.92591102968442 0.93245170581495 32.065 > 38 79 S 0.83585476258061 0.58222735014509 0.98395938731240 32.065 > 39 80 S 0.16414523741939 0.41777264985491 0.98395938731240 32.065 > 40----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.2473130 0.0000000 0.0000000 0.0000000 7.2473130 0.0000000 0.0000000 0.0000000 7.0172144-------------------------- Born effective charges -------------------------- 1 Ac 4.1397244 -0.3494006 -0.0600672 -0.3702738 3.8536445 -0.0188780 -0.0278378 0.0159413 4.0206927 2 Ac 3.7677590 0.1660521 -0.0000000 -0.3006876 4.0911284 0.0000000 0.0000000 0.0000000 4.2805733 3 Ac 4.3292842 0.0000000 -0.0000000 -0.0000000 4.3445997 -0.6933274 0.0000000 -0.6026961 3.9152468 4 Ac 4.1397244 0.3494006 -0.0600672 0.3702738 3.8536445 0.0188780 -0.0278378 -0.0159413 4.0206927 5 Ac 3.7677590 -0.1660521 -0.0000000 0.3006876 4.0911284 0.0000000 0.0000000 0.0000000 4.2805733 6 Ac 4.1397244 0.3494006 0.0600672 0.3702738 3.8536445 -0.0188780 0.0278378 0.0159413 4.0206927 7 Ac 4.3292842 0.0000000 -0.0000000 -0.0000000 4.3445997 0.6933274 0.0000000 0.6026961 3.9152468 8 Ac 3.8536445 -0.3702738 -0.0188780 -0.3494006 4.1397244 -0.0600672 0.0159413 -0.0278378 4.0206927 9 Ac 4.0911284 -0.3006876 -0.0000000 0.1660521 3.7677590 0.0000000 0.0000000 0.0000000 4.2805733 10 Ac 4.3445997 0.0000000 -0.6933274 -0.0000000 4.3292842 0.0000000 -0.6026961 0.0000000 3.9152468 11 Ac 3.8536445 -0.3702738 0.0188780 -0.3494006 4.1397244 0.0600672 -0.0159413 0.0278378 4.0206927 12 Ac 4.3445997 0.0000000 0.6933274 -0.0000000 4.3292842 0.0000000 0.6026961 0.0000000 3.9152468 13 Ac 4.0911284 0.3006876 -0.0000000 -0.1660521 3.7677590 0.0000000 0.0000000 0.0000000 4.2805733 14 Ac 3.8536445 0.3702738 0.0188780 0.3494006 4.1397244 -0.0600672 -0.0159413 -0.0278378 4.0206927 15 Ac 3.8536445 0.3702738 -0.0188780 0.3494006 4.1397244 0.0600672 0.0159413 0.0278378 4.0206927 16 Ac 4.1397244 -0.3494006 0.0600672 -0.3702738 3.8536445 0.0188780 0.0278378 -0.0159413 4.0206927 17 S -2.6741134 -0.1075798 0.0559213 -0.1226619 -2.7423690 0.1619286 0.1770526 0.1280855 -2.7748038 18 S -2.8179109 0.1748540 0.2678211 0.3346296 -2.9646574 0.2024686 0.3167813 0.3638985 -2.2692919 19 S -2.6741134 -0.1075798 -0.0559213 -0.1226619 -2.7423690 -0.1619286 -0.1770526 -0.1280855 -2.7748038 20 S -2.6741134 0.1075798 0.0559213 0.1226619 -2.7423690 -0.1619286 0.1770526 -0.1280855 -2.7748038 21 S -2.6741134 0.1075798 -0.0559213 0.1226619 -2.7423690 0.1619286 -0.1770526 0.1280855 -2.7748038 22 S -2.8179109 0.1748540 -0.2678211 0.3346296 -2.9646574 -0.2024686 -0.3167813 -0.3638985 -2.2692919 23 S -3.2620853 0.2015867 0.2061623 0.0725143 -1.7986186 0.4061358 0.3413466 0.3730243 -3.0745070 24 S -2.8179109 -0.1748540 0.2678211 -0.3346296 -2.9646574 -0.2024686 0.3167813 -0.3638985 -2.2692919 25 S -1.7986186 -0.0725143 -0.4061358 -0.2015867 -3.2620853 0.2061623 -0.3730243 0.3413466 -3.0745070 26 S -3.2620853 0.2015867 -0.2061623 0.0725143 -1.7986186 -0.4061358 -0.3413466 -0.3730243 -3.0745070 27 S -2.8179109 -0.1748540 -0.2678211 -0.3346296 -2.9646574 0.2024686 -0.3167813 0.3638985 -2.2692919 28 S -2.9646574 0.3346296 0.2024686 0.1748540 -2.8179109 0.2678211 0.3638985 0.3167813 -2.2692919 29 S -2.9646574 0.3346296 -0.2024686 0.1748540 -2.8179109 -0.2678211 -0.3638985 -0.3167813 -2.2692919 30 S -1.7986186 -0.0725143 0.4061358 -0.2015867 -3.2620853 -0.2061623 0.3730243 -0.3413466 -3.0745070 31 S -2.9646574 -0.3346296 0.2024686 -0.1748540 -2.8179109 -0.2678211 0.3638985 -0.3167813 -2.2692919 32 S -2.7423690 -0.1226619 -0.1619286 -0.1075798 -2.6741134 -0.0559213 -0.1280855 -0.1770526 -2.7748038 33 S -2.7423690 0.1226619 -0.1619286 0.1075798 -2.6741134 0.0559213 -0.1280855 0.1770526 -2.7748038 34 S -2.9646574 -0.3346296 -0.2024686 -0.1748540 -2.8179109 0.2678211 -0.3638985 0.3167813 -2.2692919 35 S -2.7423690 -0.1226619 0.1619286 -0.1075798 -2.6741134 0.0559213 0.1280855 0.1770526 -2.7748038 36 S -3.2620853 -0.2015867 0.2061623 -0.0725143 -1.7986186 -0.4061358 0.3413466 -0.3730243 -3.0745070 37 S -3.2620853 -0.2015867 -0.2061623 -0.0725143 -1.7986186 0.4061358 -0.3413466 0.3730243 -3.0745070 38 S -2.7423690 0.1226619 0.1619286 0.1075798 -2.6741134 -0.0559213 0.1280855 -0.1770526 -2.7748038 39 S -1.7986186 0.0725143 -0.4061358 0.2015867 -3.2620853 -0.2061623 -0.3730243 -0.3413466 -3.0745070 40 S -1.7986186 0.0725143 0.4061358 0.2015867 -3.2620853 0.2061623 0.3730243 0.3413466 -3.0745070----------------------------------------------------------------------------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: 240/240Permutation basis: 18084/18084Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1862Number of blocks in projector: 1862Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 792Use submatrix version of eigh solver.(1) Block: 500 / 792 (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: 792 / 792(1) 274 eigenvectors found.(1) Complementary block size: 36(1) Compute compressed projector.(1) Use standard solver.(1) 18 eigenvectors found.--- Eigsh_solver_block: 2 / 4 ---Block_size: 446Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 400Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 224Use standard eigh solver.Tree of FC basis block matrices:- (1862, 1816), data: False|-- (224, 218), data: True|-- (400, 390), data: True|-- (446, 434), data: True|-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True-----Solver_atoms: 1 -- 80 / 80Time (Solver_compr_matrix_reshape): 0.002Solver_block: 100 / 640 - Time: 2.325Solver_block: 200 / 640 - Time: 2.246Solver_block: 300 / 640 - Time: 2.225Solver_block: 400 / 640 - Time: 2.225Solver_block: 500 / 640 - Time: 2.332Solver_block: 600 / 640 - Time: 2.239Solver_block: 640 / 640 - Time: 1.004Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.732--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240Permutation basis: 18084/18084Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1862Number of blocks in projector: 1862Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 792Use submatrix version of eigh solver.(1) Block: 500 / 792 (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: 792 / 792(1) 274 eigenvectors found.(1) Complementary block size: 36(1) Compute compressed projector.(1) Use standard solver.(1) 18 eigenvectors found.--- Eigsh_solver_block: 2 / 4 ---Block_size: 446Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 400Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 224Use standard eigh solver.Tree of FC basis block matrices:- (1862, 1816), data: False|-- (224, 218), data: True|-- (400, 390), data: True|-- (446, 434), data: True|-- (792, 774), data: False |-- (792, 18), data: (792, 36) @ (36, 18) |-- (292, 274), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: TrueMax 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 09:21:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 09:21:19]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [1 1 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-42d (122)------------------------------ primitive cell ------------------------------Lattice vectors: a -4.467666849999999 4.467666849999999 13.348039200000001 b 4.467666849999999 -4.467666849999999 13.348039200000001 c 4.467666849999999 4.467666849999999 -13.348039200000001Atomic positions (fractional): 1 Ac 0.89869015319093 0.78077589259698 0.60169331391884 227.000 2 Ac 0.58476532366096 0.08476532366096 0.50000000000000 227.000 3 Ac 0.87500000000000 0.50521941436438 0.13021941436438 227.000 4 Ac 0.57091742132185 0.46922410740302 0.61791426059395 227.000 5 Ac 0.16523467633904 0.16523467633904 0.00000000000000 227.000 6 Ac 0.85130984680907 0.95300316072790 0.38208573940605 227.000 7 Ac 0.37500000000000 0.74478058563562 0.86978058563562 227.000 8 Ac 0.53077589259698 0.14869015319093 0.10169331391884 227.000 9 Ac 0.83476532366096 0.83476532366096 0.00000000000000 227.000 10 Ac 0.25521941436438 0.12500000000000 0.63021941436438 227.000 11 Ac 0.04699683927210 0.42908257867815 0.89830668608116 227.000 12 Ac 0.49478058563562 0.62500000000000 0.36978058563562 227.000 13 Ac 0.91523467633904 0.41523467633904 0.50000000000000 227.000 14 Ac 0.21922410740302 0.82091742132185 0.11791426059395 227.000 15 Ac 0.70300316072790 0.10130984680907 0.88208573940605 227.000 16 Ac 0.17908257867815 0.29699683927210 0.39830668608116 227.000 17 S 0.24090261612018 0.99345932386947 0.09926535161955 32.065 18 S 0.67914376148443 0.78506447175241 0.25524049852029 32.065 19 S 0.89419397224992 0.14163726450063 0.90073464838045 32.065 20 S 0.85580602775008 0.25654067613053 0.74744329225071 32.065 21 S 0.50909738387982 0.10836273549937 0.25255670774929 32.065 22 S 0.52982397323213 0.42390326296415 0.74475950147972 32.065 23 S 0.89810462473179 0.65173203716731 0.08191788727430 32.065 24 S 0.22017602676787 0.46493552824759 0.39407928973202 32.065 25 S 0.34826796283269 0.43018585010698 0.24637258756448 32.065 26 S 0.56981414989302 0.81618673745749 0.91808211272570 32.065 27 S 0.07085623851557 0.82609673703585 0.60592071026798 32.065 28 S 0.53506447175241 0.92914376148443 0.75524049852029 32.065 29 S 0.17390326296415 0.77982397323213 0.24475950147972 32.065 30 S 0.18381326254251 0.10189537526821 0.75362741243552 32.065 31 S 0.57609673703585 0.32085623851557 0.10592071026798 32.065 32 S 0.89163726450063 0.14419397224992 0.40073464838045 32.065 33 S 0.00654067613053 0.10580602775008 0.24744329225071 32.065 34 S 0.21493552824759 0.47017602676787 0.89407928973202 32.065 35 S 0.74345932386947 0.49090261612018 0.59926535161955 32.065 36 S 0.18018585010698 0.59826796283269 0.74637258756448 32.065 37 S 0.85189537526821 0.43381326254251 0.25362741243552 32.065 38 S 0.85836273549937 0.75909738387982 0.75255670774929 32.065 39 S 0.56618673745749 0.81981414989302 0.41808211272570 32.065 40 S 0.40173203716731 0.14810462473179 0.58191788727430 32.065-------------------------------- supercell ---------------------------------Lattice vectors: a 8.935333699999997 0.000000000000000 0.000000000000000 b 0.000000000000000 8.935333699999997 0.000000000000000 c 0.000000000000000 0.000000000000000 26.696078400000001Atomic positions (fractional): 1 Ac 0.74188952666244 0.85980378725639 0.03888636593454 227.000 > 1 2 Ac 0.00000000000000 0.50000000000000 0.08476532366096 227.000 > 2 3 Ac 0.38021941436438 0.75000000000000 0.12500000000000 227.000 > 3 4 Ac 0.25811047333756 0.35980378725639 0.21111363406546 227.000 > 4 5 Ac 0.00000000000000 0.00000000000000 0.16523467633904 227.000 > 5 6 Ac 0.74188952666244 0.64019621274361 0.21111363406546 227.000 > 6 7 Ac 0.61978058563562 0.25000000000000 0.12500000000000 227.000 > 7 8 Ac 0.85980378725639 0.24188952666244 0.28888636593454 227.000 > 8 9 Ac 0.50000000000000 0.50000000000000 0.33476532366096 227.000 > 9 10 Ac 0.75000000000000 0.88021941436438 0.37500000000000 227.000 > 10 11 Ac 0.14019621274361 0.75811047333756 0.28888636593454 227.000 > 11 12 Ac 0.25000000000000 0.11978058563562 0.37500000000000 227.000 > 12 13 Ac 0.00000000000000 0.50000000000000 0.41523467633904 227.000 > 13 14 Ac 0.35980378725639 0.75811047333756 0.46111363406546 227.000 > 14 15 Ac 0.64019621274361 0.24188952666244 0.46111363406546 227.000 > 15 16 Ac 0.25811047333756 0.14019621274361 0.03888636593454 227.000 > 16 17 Ac 0.24188952666244 0.35980378725639 0.53888636593454 227.000 > 1 18 Ac 0.50000000000000 0.00000000000000 0.58476532366096 227.000 > 2 19 Ac 0.88021941436438 0.25000000000000 0.62500000000000 227.000 > 3 20 Ac 0.75811047333756 0.85980378725639 0.71111363406546 227.000 > 4 21 Ac 0.50000000000000 0.50000000000000 0.66523467633904 227.000 > 5 22 Ac 0.24188952666244 0.14019621274361 0.71111363406546 227.000 > 6 23 Ac 0.11978058563562 0.75000000000000 0.62500000000000 227.000 > 7 24 Ac 0.35980378725639 0.74188952666244 0.78888636593454 227.000 > 8 25 Ac 0.00000000000000 0.00000000000000 0.83476532366096 227.000 > 9 26 Ac 0.25000000000000 0.38021941436438 0.87500000000000 227.000 > 10 27 Ac 0.64019621274361 0.25811047333756 0.78888636593454 227.000 > 11 28 Ac 0.75000000000000 0.61978058563562 0.87500000000000 227.000 > 12 29 Ac 0.50000000000000 0.00000000000000 0.91523467633904 227.000 > 13 30 Ac 0.85980378725639 0.25811047333756 0.96111363406546 227.000 > 14 31 Ac 0.14019621274361 0.74188952666244 0.96111363406546 227.000 > 15 32 Ac 0.75811047333756 0.64019621274361 0.53888636593454 227.000 > 16 33 S 0.92591102968442 0.17335432193513 0.06754829418505 32.065 > 33 34 S 0.68058060439413 0.57465989412615 0.10448386735828 32.065 > 34 35 S 0.07408897031558 0.82664567806487 0.06754829418505 32.065 > 35 36 S 0.07408897031558 0.67335432193513 0.18245170581495 32.065 > 36 37 S 0.92591102968442 0.32664567806487 0.18245170581495 32.065 > 37 38 S 0.31941939560587 0.42534010587385 0.10448386735828 32.065 > 38 39 S 0.41777264985491 0.66414523741939 0.23395938731240 32.065 > 39 40 S 0.31941939560587 0.07465989412615 0.14551613264172 32.065 > 40 41 S 0.16414523741939 0.08222735014509 0.26604061268760 32.065 > 41 42 S 0.58222735014509 0.33585476258061 0.23395938731240 32.065 > 42 43 S 0.68058060439413 0.92534010587385 0.14551613264172 32.065 > 43 44 S 0.57465989412615 0.18058060439413 0.35448386735828 32.065 > 44 45 S 0.42534010587385 0.81941939560587 0.35448386735828 32.065 > 45 46 S 0.83585476258061 0.91777264985491 0.26604061268760 32.065 > 46 47 S 0.92534010587385 0.18058060439413 0.39551613264172 32.065 > 47 48 S 0.82664567806487 0.57408897031558 0.31754829418505 32.065 > 48 49 S 0.67335432193513 0.57408897031558 0.43245170581495 32.065 > 49 50 S 0.07465989412615 0.81941939560587 0.39551613264172 32.065 > 50 51 S 0.17335432193513 0.42591102968442 0.31754829418505 32.065 > 51 52 S 0.58222735014509 0.16414523741939 0.01604061268760 32.065 > 52 53 S 0.41777264985491 0.83585476258061 0.01604061268760 32.065 > 53 54 S 0.32664567806487 0.42591102968442 0.43245170581495 32.065 > 54 55 S 0.33585476258061 0.08222735014509 0.48395938731240 32.065 > 55 56 S 0.66414523741939 0.91777264985491 0.48395938731240 32.065 > 56 57 S 0.42591102968442 0.67335432193513 0.56754829418505 32.065 > 33 58 S 0.18058060439413 0.07465989412615 0.60448386735828 32.065 > 34 59 S 0.57408897031558 0.32664567806487 0.56754829418505 32.065 > 35 60 S 0.57408897031558 0.17335432193513 0.68245170581495 32.065 > 36 61 S 0.42591102968442 0.82664567806487 0.68245170581495 32.065 > 37 62 S 0.81941939560587 0.92534010587385 0.60448386735828 32.065 > 38 63 S 0.91777264985491 0.16414523741939 0.73395938731240 32.065 > 39 64 S 0.81941939560587 0.57465989412615 0.64551613264172 32.065 > 40 65 S 0.66414523741939 0.58222735014509 0.76604061268760 32.065 > 41 66 S 0.08222735014509 0.83585476258061 0.73395938731240 32.065 > 42 67 S 0.18058060439413 0.42534010587385 0.64551613264172 32.065 > 43 68 S 0.07465989412615 0.68058060439413 0.85448386735828 32.065 > 44 69 S 0.92534010587385 0.31941939560587 0.85448386735828 32.065 > 45 70 S 0.33585476258061 0.41777264985491 0.76604061268760 32.065 > 46 71 S 0.42534010587385 0.68058060439413 0.89551613264172 32.065 > 47 72 S 0.32664567806487 0.07408897031558 0.81754829418505 32.065 > 48 73 S 0.17335432193513 0.07408897031558 0.93245170581495 32.065 > 49 74 S 0.57465989412615 0.31941939560587 0.89551613264172 32.065 > 50 75 S 0.67335432193513 0.92591102968442 0.81754829418505 32.065 > 51 76 S 0.08222735014509 0.66414523741939 0.51604061268760 32.065 > 52 77 S 0.91777264985491 0.33585476258061 0.51604061268760 32.065 > 53 78 S 0.82664567806487 0.92591102968442 0.93245170581495 32.065 > 54 79 S 0.83585476258061 0.58222735014509 0.98395938731240 32.065 > 55 80 S 0.16414523741939 0.41777264985491 0.98395938731240 32.065 > 56----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 7.2473130 0.0000000 0.0000000 0.0000000 7.2473130 0.0000000 0.0000000 0.0000000 7.0172144-------------------------- Born effective charges -------------------------- 1 Ac 4.1397244 -0.3494006 -0.0600672 -0.3702738 3.8536445 -0.0188780 -0.0278378 0.0159413 4.0206927 2 Ac 3.7677590 0.1660521 -0.0000000 -0.3006876 4.0911284 0.0000000 0.0000000 0.0000000 4.2805733 3 Ac 4.3292842 0.0000000 -0.0000000 -0.0000000 4.3445997 -0.6933274 0.0000000 -0.6026961 3.9152468 4 Ac 4.1397244 0.3494006 -0.0600672 0.3702738 3.8536445 0.0188780 -0.0278378 -0.0159413 4.0206927 5 Ac 3.7677590 -0.1660521 -0.0000000 0.3006876 4.0911284 0.0000000 0.0000000 0.0000000 4.2805733 6 Ac 4.1397244 0.3494006 0.0600672 0.3702738 3.8536445 -0.0188780 0.0278378 0.0159413 4.0206927 7 Ac 4.3292842 0.0000000 -0.0000000 -0.0000000 4.3445997 0.6933274 0.0000000 0.6026961 3.9152468 8 Ac 3.8536445 -0.3702738 -0.0188780 -0.3494006 4.1397244 -0.0600672 0.0159413 -0.0278378 4.0206927 9 Ac 4.0911284 -0.3006876 -0.0000000 0.1660521 3.7677590 0.0000000 0.0000000 0.0000000 4.2805733 10 Ac 4.3445997 0.0000000 -0.6933274 -0.0000000 4.3292842 0.0000000 -0.6026961 0.0000000 3.9152468 11 Ac 3.8536445 -0.3702738 0.0188780 -0.3494006 4.1397244 0.0600672 -0.0159413 0.0278378 4.0206927 12 Ac 4.3445997 0.0000000 0.6933274 -0.0000000 4.3292842 0.0000000 0.6026961 0.0000000 3.9152468 13 Ac 4.0911284 0.3006876 -0.0000000 -0.1660521 3.7677590 0.0000000 0.0000000 0.0000000 4.2805733 14 Ac 3.8536445 0.3702738 0.0188780 0.3494006 4.1397244 -0.0600672 -0.0159413 -0.0278378 4.0206927 15 Ac 3.8536445 0.3702738 -0.0188780 0.3494006 4.1397244 0.0600672 0.0159413 0.0278378 4.0206927 16 Ac 4.1397244 -0.3494006 0.0600672 -0.3702738 3.8536445 0.0188780 0.0278378 -0.0159413 4.0206927 17 S -2.6741134 -0.1075798 0.0559213 -0.1226619 -2.7423690 0.1619286 0.1770526 0.1280855 -2.7748038 18 S -2.8179109 0.1748540 0.2678211 0.3346296 -2.9646574 0.2024686 0.3167813 0.3638985 -2.2692919 19 S -2.6741134 -0.1075798 -0.0559213 -0.1226619 -2.7423690 -0.1619286 -0.1770526 -0.1280855 -2.7748038 20 S -2.6741134 0.1075798 0.0559213 0.1226619 -2.7423690 -0.1619286 0.1770526 -0.1280855 -2.7748038 21 S -2.6741134 0.1075798 -0.0559213 0.1226619 -2.7423690 0.1619286 -0.1770526 0.1280855 -2.7748038 22 S -2.8179109 0.1748540 -0.2678211 0.3346296 -2.9646574 -0.2024686 -0.3167813 -0.3638985 -2.2692919 23 S -3.2620853 0.2015867 0.2061623 0.0725143 -1.7986186 0.4061358 0.3413466 0.3730243 -3.0745070 24 S -2.8179109 -0.1748540 0.2678211 -0.3346296 -2.9646574 -0.2024686 0.3167813 -0.3638985 -2.2692919 25 S -1.7986186 -0.0725143 -0.4061358 -0.2015867 -3.2620853 0.2061623 -0.3730243 0.3413466 -3.0745070 26 S -3.2620853 0.2015867 -0.2061623 0.0725143 -1.7986186 -0.4061358 -0.3413466 -0.3730243 -3.0745070 27 S -2.8179109 -0.1748540 -0.2678211 -0.3346296 -2.9646574 0.2024686 -0.3167813 0.3638985 -2.2692919 28 S -2.9646574 0.3346296 0.2024686 0.1748540 -2.8179109 0.2678211 0.3638985 0.3167813 -2.2692919 29 S -2.9646574 0.3346296 -0.2024686 0.1748540 -2.8179109 -0.2678211 -0.3638985 -0.3167813 -2.2692919 30 S -1.7986186 -0.0725143 0.4061358 -0.2015867 -3.2620853 -0.2061623 0.3730243 -0.3413466 -3.0745070 31 S -2.9646574 -0.3346296 0.2024686 -0.1748540 -2.8179109 -0.2678211 0.3638985 -0.3167813 -2.2692919 32 S -2.7423690 -0.1226619 -0.1619286 -0.1075798 -2.6741134 -0.0559213 -0.1280855 -0.1770526 -2.7748038 33 S -2.7423690 0.1226619 -0.1619286 0.1075798 -2.6741134 0.0559213 -0.1280855 0.1770526 -2.7748038 34 S -2.9646574 -0.3346296 -0.2024686 -0.1748540 -2.8179109 0.2678211 -0.3638985 0.3167813 -2.2692919 35 S -2.7423690 -0.1226619 0.1619286 -0.1075798 -2.6741134 0.0559213 0.1280855 0.1770526 -2.7748038 36 S -3.2620853 -0.2015867 0.2061623 -0.0725143 -1.7986186 -0.4061358 0.3413466 -0.3730243 -3.0745070 37 S -3.2620853 -0.2015867 -0.2061623 -0.0725143 -1.7986186 0.4061358 -0.3413466 0.3730243 -3.0745070 38 S -2.7423690 0.1226619 0.1619286 0.1075798 -2.6741134 -0.0559213 0.1280855 -0.1770526 -2.7748038 39 S -1.7986186 0.0725143 -0.4061358 0.2015867 -3.2620853 -0.2061623 -0.3730243 -0.3413466 -3.0745070 40 S -1.7986186 0.0725143 0.4061358 0.2015867 -3.2620853 0.2061623 0.3730243 0.3413466 -3.0745070----------------------------------------------------------------------------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[ 2, 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[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 34, 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[ 39, 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 (zzz) -0.00000000 (zzz) -0.00000000 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency 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 09:21:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 09:21:38]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [1 1 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-42d (122)------------------------------ primitive cell ------------------------------Lattice vectors: a -4.467666849999999 4.467666849999999 13.348039200000001 b 4.467666849999999 -4.467666849999999 13.348039200000001 c 4.467666849999999 4.467666849999999 -13.348039200000001Atomic positions (fractional): 1 Ac 0.89869015319093 0.78077589259698 0.60169331391884 227.000 2 Ac 0.58476532366096 0.08476532366096 0.50000000000000 227.000 3 Ac 0.87500000000000 0.50521941436438 0.13021941436438 227.000 4 Ac 0.57091742132185 0.46922410740302 0.61791426059395 227.000 5 Ac 0.16523467633904 0.16523467633904 0.00000000000000 227.000 6 Ac 0.85130984680907 0.95300316072790 0.38208573940605 227.000 7 Ac 0.37500000000000 0.74478058563562 0.86978058563562 227.000 8 Ac 0.53077589259698 0.14869015319093 0.10169331391884 227.000 9 Ac 0.83476532366096 0.83476532366096 0.00000000000000 227.000 10 Ac 0.25521941436438 0.12500000000000 0.63021941436438 227.000 11 Ac 0.04699683927210 0.42908257867815 0.89830668608116 227.000 12 Ac 0.49478058563562 0.62500000000000 0.36978058563562 227.000 13 Ac 0.91523467633904 0.41523467633904 0.50000000000000 227.000 14 Ac 0.21922410740302 0.82091742132185 0.11791426059395 227.000 15 Ac 0.70300316072790 0.10130984680907 0.88208573940605 227.000 16 Ac 0.17908257867815 0.29699683927210 0.39830668608116 227.000 17 S 0.24090261612018 0.99345932386947 0.09926535161955 32.065 18 S 0.67914376148443 0.78506447175241 0.25524049852029 32.065 19 S 0.89419397224992 0.14163726450063 0.90073464838045 32.065 20 S 0.85580602775008 0.25654067613053 0.74744329225071 32.065 21 S 0.50909738387982 0.10836273549937 0.25255670774929 32.065 22 S 0.52982397323213 0.42390326296415 0.74475950147972 32.065 23 S 0.89810462473179 0.65173203716731 0.08191788727430 32.065 24 S 0.22017602676787 0.46493552824759 0.39407928973202 32.065 25 S 0.34826796283269 0.43018585010698 0.24637258756448 32.065 26 S 0.56981414989302 0.81618673745749 0.91808211272570 32.065 27 S 0.07085623851557 0.82609673703585 0.60592071026798 32.065 28 S 0.53506447175241 0.92914376148443 0.75524049852029 32.065 29 S 0.17390326296415 0.77982397323213 0.24475950147972 32.065 30 S 0.18381326254251 0.10189537526821 0.75362741243552 32.065 31 S 0.57609673703585 0.32085623851557 0.10592071026798 32.065 32 S 0.89163726450063 0.14419397224992 0.40073464838045 32.065 33 S 0.00654067613053 0.10580602775008 0.24744329225071 32.065 34 S 0.21493552824759 0.47017602676787 0.89407928973202 32.065 35 S 0.74345932386947 0.49090261612018 0.59926535161955 32.065 36 S 0.18018585010698 0.59826796283269 0.74637258756448 32.065 37 S 0.85189537526821 0.43381326254251 0.25362741243552 32.065 38 S 0.85836273549937 0.75909738387982 0.75255670774929 32.065 39 S 0.56618673745749 0.81981414989302 0.41808211272570 32.065 40 S 0.40173203716731 0.14810462473179 0.58191788727430 32.065-------------------------------- supercell ---------------------------------Lattice vectors: a 8.935333699999997 0.000000000000000 0.000000000000000 b 0.000000000000000 8.935333699999997 0.000000000000000 c 0.000000000000000 0.000000000000000 26.696078400000001Atomic positions (fractional): 1 Ac 0.74188952666244 0.85980378725639 0.03888636593454 227.000 > 1 2 Ac 0.00000000000000 0.50000000000000 0.08476532366096 227.000 > 2 3 Ac 0.38021941436438 0.75000000000000 0.12500000000000 227.000 > 3 4 Ac 0.25811047333756 0.35980378725639 0.21111363406546 227.000 > 4 5 Ac 0.00000000000000 0.00000000000000 0.16523467633904 227.000 > 5 6 Ac 0.74188952666244 0.64019621274361 0.21111363406546 227.000 > 6 7 Ac 0.61978058563562 0.25000000000000 0.12500000000000 227.000 > 7 8 Ac 0.85980378725639 0.24188952666244 0.28888636593454 227.000 > 8 9 Ac 0.50000000000000 0.50000000000000 0.33476532366096 227.000 > 9 10 Ac 0.75000000000000 0.88021941436438 0.37500000000000 227.000 > 10 11 Ac 0.14019621274361 0.75811047333756 0.28888636593454 227.000 > 11 12 Ac 0.25000000000000 0.11978058563562 0.37500000000000 227.000 > 12 13 Ac 0.00000000000000 0.50000000000000 0.41523467633904 227.000 > 13 14 Ac 0.35980378725639 0.75811047333756 0.46111363406546 227.000 > 14 15 Ac 0.64019621274361 0.24188952666244 0.46111363406546 227.000 > 15 16 Ac 0.25811047333756 0.14019621274361 0.03888636593454 227.000 > 16 17 Ac 0.24188952666244 0.35980378725639 0.53888636593454 227.000 > 1 18 Ac 0.50000000000000 0.00000000000000 0.58476532366096 227.000 > 2 19 Ac 0.88021941436438 0.25000000000000 0.62500000000000 227.000 > 3 20 Ac 0.75811047333756 0.85980378725639 0.71111363406546 227.000 > 4 21 Ac 0.50000000000000 0.50000000000000 0.66523467633904 227.000 > 5 22 Ac 0.24188952666244 0.14019621274361 0.71111363406546 227.000 > 6 23 Ac 0.11978058563562 0.75000000000000 0.62500000000000 227.000 > 7 24 Ac 0.35980378725639 0.74188952666244 0.78888636593454 227.000 > 8 25 Ac 0.00000000000000 0.00000000000000 0.83476532366096 227.000 > 9 26 Ac 0.25000000000000 0.38021941436438 0.87500000000000 227.000 > 10 27 Ac 0.64019621274361 0.25811047333756 0.78888636593454 227.000 > 11 28 Ac 0.75000000000000 0.61978058563562 0.87500000000000 227.000 > 12 29 Ac 0.50000000000000 0.00000000000000 0.91523467633904 227.000 > 13 30 Ac 0.85980378725639 0.25811047333756 0.96111363406546 227.000 > 14 31 Ac 0.14019621274361 0.74188952666244 0.96111363406546 227.000 > 15 32 Ac 0.75811047333756 0.64019621274361 0.53888636593454 227.000 > 16 33 S 0.92591102968442 0.17335432193513 0.06754829418505 32.065 > 33 34 S 0.68058060439413 0.57465989412615 0.10448386735828 32.065 > 34 35 S 0.07408897031558 0.82664567806487 0.06754829418505 32.065 > 35 36 S 0.07408897031558 0.67335432193513 0.18245170581495 32.065 > 36 37 S 0.92591102968442 0.32664567806487 0.18245170581495 32.065 > 37 38 S 0.31941939560587 0.42534010587385 0.10448386735828 32.065 > 38 39 S 0.41777264985491 0.66414523741939 0.23395938731240 32.065 > 39 40 S 0.31941939560587 0.07465989412615 0.14551613264172 32.065 > 40 41 S 0.16414523741939 0.08222735014509 0.26604061268760 32.065 > 41 42 S 0.58222735014509 0.33585476258061 0.23395938731240 32.065 > 42 43 S 0.68058060439413 0.92534010587385 0.14551613264172 32.065 > 43 44 S 0.57465989412615 0.18058060439413 0.35448386735828 32.065 > 44 45 S 0.42534010587385 0.81941939560587 0.35448386735828 32.065 > 45 46 S 0.83585476258061 0.91777264985491 0.26604061268760 32.065 > 46 47 S 0.92534010587385 0.18058060439413 0.39551613264172 32.065 > 47 48 S 0.82664567806487 0.57408897031558 0.31754829418505 32.065 > 48 49 S 0.67335432193513 0.57408897031558 0.43245170581495 32.065 > 49 50 S 0.07465989412615 0.81941939560587 0.39551613264172 32.065 > 50 51 S 0.17335432193513 0.42591102968442 0.31754829418505 32.065 > 51 52 S 0.58222735014509 0.16414523741939 0.01604061268760 32.065 > 52 53 S 0.41777264985491 0.83585476258061 0.01604061268760 32.065 > 53 54 S 0.32664567806487 0.42591102968442 0.43245170581495 32.065 > 54 55 S 0.33585476258061 0.08222735014509 0.48395938731240 32.065 > 55 56 S 0.66414523741939 0.91777264985491 0.48395938731240 32.065 > 56 57 S 0.42591102968442 0.67335432193513 0.56754829418505 32.065 > 33 58 S 0.18058060439413 0.07465989412615 0.60448386735828 32.065 > 34 59 S 0.57408897031558 0.32664567806487 0.56754829418505 32.065 > 35 60 S 0.57408897031558 0.17335432193513 0.68245170581495 32.065 > 36 61 S 0.42591102968442 0.82664567806487 0.68245170581495 32.065 > 37 62 S 0.81941939560587 0.92534010587385 0.60448386735828 32.065 > 38 63 S 0.91777264985491 0.16414523741939 0.73395938731240 32.065 > 39 64 S 0.81941939560587 0.57465989412615 0.64551613264172 32.065 > 40 65 S 0.66414523741939 0.58222735014509 0.76604061268760 32.065 > 41 66 S 0.08222735014509 0.83585476258061 0.73395938731240 32.065 > 42 67 S 0.18058060439413 0.42534010587385 0.64551613264172 32.065 > 43 68 S 0.07465989412615 0.68058060439413 0.85448386735828 32.065 > 44 69 S 0.92534010587385 0.31941939560587 0.85448386735828 32.065 > 45 70 S 0.33585476258061 0.41777264985491 0.76604061268760 32.065 > 46 71 S 0.42534010587385 0.68058060439413 0.89551613264172 32.065 > 47 72 S 0.32664567806487 0.07408897031558 0.81754829418505 32.065 > 48 73 S 0.17335432193513 0.07408897031558 0.93245170581495 32.065 > 49 74 S 0.57465989412615 0.31941939560587 0.89551613264172 32.065 > 50 75 S 0.67335432193513 0.92591102968442 0.81754829418505 32.065 > 51 76 S 0.08222735014509 0.66414523741939 0.51604061268760 32.065 > 52 77 S 0.91777264985491 0.33585476258061 0.51604061268760 32.065 > 53 78 S 0.82664567806487 0.92591102968442 0.93245170581495 32.065 > 54 79 S 0.83585476258061 0.58222735014509 0.98395938731240 32.065 > 55 80 S 0.16414523741939 0.41777264985491 0.98395938731240 32.065 > 56----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 7.2473130 0.0000000 0.0000000 0.0000000 7.2473130 0.0000000 0.0000000 0.0000000 7.0172144-------------------------- Born effective charges -------------------------- 1 Ac 4.1397244 -0.3494006 -0.0600672 -0.3702738 3.8536445 -0.0188780 -0.0278378 0.0159413 4.0206927 2 Ac 3.7677590 0.1660521 -0.0000000 -0.3006876 4.0911284 0.0000000 0.0000000 0.0000000 4.2805733 3 Ac 4.3292842 0.0000000 -0.0000000 -0.0000000 4.3445997 -0.6933274 0.0000000 -0.6026961 3.9152468 4 Ac 4.1397244 0.3494006 -0.0600672 0.3702738 3.8536445 0.0188780 -0.0278378 -0.0159413 4.0206927 5 Ac 3.7677590 -0.1660521 -0.0000000 0.3006876 4.0911284 0.0000000 0.0000000 0.0000000 4.2805733 6 Ac 4.1397244 0.3494006 0.0600672 0.3702738 3.8536445 -0.0188780 0.0278378 0.0159413 4.0206927 7 Ac 4.3292842 0.0000000 -0.0000000 -0.0000000 4.3445997 0.6933274 0.0000000 0.6026961 3.9152468 8 Ac 3.8536445 -0.3702738 -0.0188780 -0.3494006 4.1397244 -0.0600672 0.0159413 -0.0278378 4.0206927 9 Ac 4.0911284 -0.3006876 -0.0000000 0.1660521 3.7677590 0.0000000 0.0000000 0.0000000 4.2805733 10 Ac 4.3445997 0.0000000 -0.6933274 -0.0000000 4.3292842 0.0000000 -0.6026961 0.0000000 3.9152468 11 Ac 3.8536445 -0.3702738 0.0188780 -0.3494006 4.1397244 0.0600672 -0.0159413 0.0278378 4.0206927 12 Ac 4.3445997 0.0000000 0.6933274 -0.0000000 4.3292842 0.0000000 0.6026961 0.0000000 3.9152468 13 Ac 4.0911284 0.3006876 -0.0000000 -0.1660521 3.7677590 0.0000000 0.0000000 0.0000000 4.2805733 14 Ac 3.8536445 0.3702738 0.0188780 0.3494006 4.1397244 -0.0600672 -0.0159413 -0.0278378 4.0206927 15 Ac 3.8536445 0.3702738 -0.0188780 0.3494006 4.1397244 0.0600672 0.0159413 0.0278378 4.0206927 16 Ac 4.1397244 -0.3494006 0.0600672 -0.3702738 3.8536445 0.0188780 0.0278378 -0.0159413 4.0206927 17 S -2.6741134 -0.1075798 0.0559213 -0.1226619 -2.7423690 0.1619286 0.1770526 0.1280855 -2.7748038 18 S -2.8179109 0.1748540 0.2678211 0.3346296 -2.9646574 0.2024686 0.3167813 0.3638985 -2.2692919 19 S -2.6741134 -0.1075798 -0.0559213 -0.1226619 -2.7423690 -0.1619286 -0.1770526 -0.1280855 -2.7748038 20 S -2.6741134 0.1075798 0.0559213 0.1226619 -2.7423690 -0.1619286 0.1770526 -0.1280855 -2.7748038 21 S -2.6741134 0.1075798 -0.0559213 0.1226619 -2.7423690 0.1619286 -0.1770526 0.1280855 -2.7748038 22 S -2.8179109 0.1748540 -0.2678211 0.3346296 -2.9646574 -0.2024686 -0.3167813 -0.3638985 -2.2692919 23 S -3.2620853 0.2015867 0.2061623 0.0725143 -1.7986186 0.4061358 0.3413466 0.3730243 -3.0745070 24 S -2.8179109 -0.1748540 0.2678211 -0.3346296 -2.9646574 -0.2024686 0.3167813 -0.3638985 -2.2692919 25 S -1.7986186 -0.0725143 -0.4061358 -0.2015867 -3.2620853 0.2061623 -0.3730243 0.3413466 -3.0745070 26 S -3.2620853 0.2015867 -0.2061623 0.0725143 -1.7986186 -0.4061358 -0.3413466 -0.3730243 -3.0745070 27 S -2.8179109 -0.1748540 -0.2678211 -0.3346296 -2.9646574 0.2024686 -0.3167813 0.3638985 -2.2692919 28 S -2.9646574 0.3346296 0.2024686 0.1748540 -2.8179109 0.2678211 0.3638985 0.3167813 -2.2692919 29 S -2.9646574 0.3346296 -0.2024686 0.1748540 -2.8179109 -0.2678211 -0.3638985 -0.3167813 -2.2692919 30 S -1.7986186 -0.0725143 0.4061358 -0.2015867 -3.2620853 -0.2061623 0.3730243 -0.3413466 -3.0745070 31 S -2.9646574 -0.3346296 0.2024686 -0.1748540 -2.8179109 -0.2678211 0.3638985 -0.3167813 -2.2692919 32 S -2.7423690 -0.1226619 -0.1619286 -0.1075798 -2.6741134 -0.0559213 -0.1280855 -0.1770526 -2.7748038 33 S -2.7423690 0.1226619 -0.1619286 0.1075798 -2.6741134 0.0559213 -0.1280855 0.1770526 -2.7748038 34 S -2.9646574 -0.3346296 -0.2024686 -0.1748540 -2.8179109 0.2678211 -0.3638985 0.3167813 -2.2692919 35 S -2.7423690 -0.1226619 0.1619286 -0.1075798 -2.6741134 0.0559213 0.1280855 0.1770526 -2.7748038 36 S -3.2620853 -0.2015867 0.2061623 -0.0725143 -1.7986186 -0.4061358 0.3413466 -0.3730243 -3.0745070 37 S -3.2620853 -0.2015867 -0.2061623 -0.0725143 -1.7986186 0.4061358 -0.3413466 0.3730243 -3.0745070 38 S -2.7423690 0.1226619 0.1619286 0.1075798 -2.6741134 -0.0559213 0.1280855 -0.1770526 -2.7748038 39 S -1.7986186 0.0725143 -0.4061358 0.2015867 -3.2620853 -0.2061623 -0.3730243 -0.3413466 -3.0745070 40 S -1.7986186 0.0725143 0.4061358 0.2015867 -3.2620853 0.2061623 0.3730243 0.3413466 -3.0745070----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz)Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... Generalized regular grid: [ 2 6 12 ]Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 2 2 0 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.41, Number of G-points: 295, Lambda: 0.11Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------