----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 13:36:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.513766920288026 0.000000000000000 0.000000000000000 b 0.000000000000000 8.254120260000001 0.000000000000000 c -3.515735205571081 0.000000000000000 6.939820163789338 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 *2 K 0.41889287762402 0.80872675151764 0.95881779517944 39.098 3 K 0.58110712237598 0.19127324848235 0.04118220482056 39.098 4 K 0.58110712237598 0.30872675151765 0.54118220482056 39.098 5 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 6 K 0.41889287762402 0.69127324848236 0.45881779517944 39.098 *7 Np 0.00000000000000 0.50000000000000 0.00000000000000 237.000 8 Np 0.00000000000000 0.00000000000000 0.50000000000000 237.000 *9 H 0.82812356894103 0.78818482648009 0.17728914479156 1.008 *10 H 0.64747696115337 0.96824943057071 0.66930153576463 1.008 11 H 0.17187643105897 0.28818482648008 0.32271085520844 1.008 12 H 0.17187643105897 0.21181517351991 0.82271085520844 1.008 13 H 0.64747696115337 0.53175056942929 0.16930153576463 1.008 *14 H 0.42308081582664 0.02634593288136 0.62270546933076 1.008 15 H 0.35252303884663 0.46824943057071 0.83069846423537 1.008 16 H 0.82812356894103 0.71181517351991 0.67728914479156 1.008 17 H 0.35252303884663 0.03175056942929 0.33069846423537 1.008 18 H 0.57691918417336 0.52634593288136 0.87729453066924 1.008 19 H 0.57691918417336 0.97365406711864 0.37729453066924 1.008 20 H 0.42308081582664 0.47365406711864 0.12270546933076 1.008 *21 O 0.18766490461918 0.40364276988201 0.29292046026721 15.999 22 O 0.81233509538082 0.59635723011799 0.70707953973279 15.999 *23 O 0.79785325671824 0.58192953566563 0.08300554053994 15.999 *24 O 0.85982578743235 0.30508326809295 0.92344892340440 15.999 25 O 0.81233509538082 0.90364276988201 0.20707953973279 15.999 26 O 0.20214674328176 0.41807046433437 0.91699445946006 15.999 *27 O 0.44319921794859 0.49708795717846 0.77009414718269 15.999 28 O 0.79785325671824 0.91807046433437 0.58300554053994 15.999 29 O 0.14017421256765 0.80508326809295 0.57655107659560 15.999 30 O 0.20214674328176 0.08192953566563 0.41699445946006 15.999 31 O 0.18766490461918 0.09635723011799 0.79292046026721 15.999 32 O 0.14017421256765 0.69491673190705 0.07655107659559 15.999 33 O 0.55680078205141 0.50291204282154 0.22990585281731 15.999 34 O 0.85982578743235 0.19491673190705 0.42344892340440 15.999 35 O 0.55680078205141 0.99708795717846 0.72990585281731 15.999 36 O 0.44319921794859 0.00291204282154 0.27009414718269 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.513766920288026 0.000000000000000 0.000000000000000 b 0.000000000000000 8.254120260000001 0.000000000000000 c -3.515735205571081 0.000000000000000 6.939820163789338 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 *2 K 0.41889287762402 0.80872675151764 0.95881779517944 39.098 > 2 3 K 0.58110712237598 0.19127324848235 0.04118220482056 39.098 > 3 4 K 0.58110712237598 0.30872675151765 0.54118220482056 39.098 > 4 5 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 5 6 K 0.41889287762402 0.69127324848236 0.45881779517944 39.098 > 6 *7 Np 0.00000000000000 0.50000000000000 0.00000000000000 237.000 > 7 8 Np 0.00000000000000 0.00000000000000 0.50000000000000 237.000 > 8 *9 H 0.82812356894103 0.78818482648009 0.17728914479156 1.008 > 9 *10 H 0.64747696115337 0.96824943057071 0.66930153576463 1.008 > 10 11 H 0.17187643105897 0.28818482648008 0.32271085520844 1.008 > 11 12 H 0.17187643105897 0.21181517351991 0.82271085520844 1.008 > 12 13 H 0.64747696115337 0.53175056942929 0.16930153576463 1.008 > 13 *14 H 0.42308081582664 0.02634593288136 0.62270546933076 1.008 > 14 15 H 0.35252303884663 0.46824943057071 0.83069846423537 1.008 > 15 16 H 0.82812356894103 0.71181517351991 0.67728914479156 1.008 > 16 17 H 0.35252303884663 0.03175056942929 0.33069846423537 1.008 > 17 18 H 0.57691918417336 0.52634593288136 0.87729453066924 1.008 > 18 19 H 0.57691918417336 0.97365406711864 0.37729453066924 1.008 > 19 20 H 0.42308081582664 0.47365406711864 0.12270546933076 1.008 > 20 *21 O 0.18766490461918 0.40364276988201 0.29292046026721 15.999 > 21 22 O 0.81233509538082 0.59635723011799 0.70707953973279 15.999 > 22 *23 O 0.79785325671824 0.58192953566563 0.08300554053994 15.999 > 23 *24 O 0.85982578743235 0.30508326809295 0.92344892340440 15.999 > 24 25 O 0.81233509538082 0.90364276988201 0.20707953973279 15.999 > 25 26 O 0.20214674328176 0.41807046433437 0.91699445946006 15.999 > 26 *27 O 0.44319921794859 0.49708795717846 0.77009414718269 15.999 > 27 28 O 0.79785325671824 0.91807046433437 0.58300554053994 15.999 > 28 29 O 0.14017421256765 0.80508326809295 0.57655107659560 15.999 > 29 30 O 0.20214674328176 0.08192953566563 0.41699445946006 15.999 > 30 31 O 0.18766490461918 0.09635723011799 0.79292046026721 15.999 > 31 32 O 0.14017421256765 0.69491673190705 0.07655107659559 15.999 > 32 33 O 0.55680078205141 0.50291204282154 0.22990585281731 15.999 > 33 34 O 0.85982578743235 0.19491673190705 0.42344892340440 15.999 > 34 35 O 0.55680078205141 0.99708795717846 0.72990585281731 15.999 > 35 36 O 0.44319921794859 0.00291204282154 0.27009414718269 15.999 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.027533840576051 0.000000000000000 0.000000000000000 b 0.000000000000000 8.254120260000001 0.000000000000000 c -7.031470411142162 0.000000000000000 13.879640327578675 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 4 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 1 *5 K 0.20944643881201 0.80872675151764 0.47940889758972 39.098 > 2 6 K 0.70944643881201 0.80872675151764 0.47940889758972 39.098 > 2 7 K 0.20944643881201 0.80872675151764 0.97940889758972 39.098 > 2 8 K 0.70944643881201 0.80872675151764 0.97940889758972 39.098 > 2 9 K 0.29055356118799 0.19127324848235 0.02059110241028 39.098 > 3 10 K 0.79055356118799 0.19127324848235 0.02059110241028 39.098 > 3 11 K 0.29055356118799 0.19127324848235 0.52059110241028 39.098 > 3 12 K 0.79055356118799 0.19127324848235 0.52059110241028 39.098 > 3 13 K 0.29055356118799 0.30872675151765 0.27059110241028 39.098 > 4 14 K 0.79055356118799 0.30872675151765 0.27059110241028 39.098 > 4 15 K 0.29055356118799 0.30872675151765 0.77059110241028 39.098 > 4 16 K 0.79055356118799 0.30872675151765 0.77059110241028 39.098 > 4 17 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 5 18 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 5 19 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 5 20 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 5 21 K 0.20944643881201 0.69127324848236 0.22940889758972 39.098 > 6 22 K 0.70944643881201 0.69127324848236 0.22940889758972 39.098 > 6 23 K 0.20944643881201 0.69127324848236 0.72940889758972 39.098 > 6 24 K 0.70944643881201 0.69127324848236 0.72940889758972 39.098 > 6 *25 Np 0.00000000000000 0.50000000000000 0.00000000000000 237.000 > 7 26 Np 0.50000000000000 0.50000000000000 0.00000000000000 237.000 > 7 27 Np 0.00000000000000 0.50000000000000 0.50000000000000 237.000 > 7 28 Np 0.50000000000000 0.50000000000000 0.50000000000000 237.000 > 7 29 Np 0.00000000000000 0.00000000000000 0.25000000000000 237.000 > 8 30 Np 0.50000000000000 0.00000000000000 0.25000000000000 237.000 > 8 31 Np 0.00000000000000 0.00000000000000 0.75000000000000 237.000 > 8 32 Np 0.50000000000000 0.00000000000000 0.75000000000000 237.000 > 8 *33 H 0.41406178447051 0.78818482648009 0.08864457239578 1.008 > 9 34 H 0.91406178447051 0.78818482648009 0.08864457239578 1.008 > 9 35 H 0.41406178447051 0.78818482648009 0.58864457239578 1.008 > 9 36 H 0.91406178447051 0.78818482648009 0.58864457239578 1.008 > 9 *37 H 0.32373848057668 0.96824943057071 0.33465076788231 1.008 > 10 38 H 0.82373848057668 0.96824943057071 0.33465076788231 1.008 > 10 39 H 0.32373848057668 0.96824943057071 0.83465076788231 1.008 > 10 40 H 0.82373848057668 0.96824943057071 0.83465076788231 1.008 > 10 41 H 0.08593821552949 0.28818482648008 0.16135542760422 1.008 > 11 42 H 0.58593821552949 0.28818482648008 0.16135542760422 1.008 > 11 43 H 0.08593821552949 0.28818482648008 0.66135542760422 1.008 > 11 44 H 0.58593821552949 0.28818482648008 0.66135542760422 1.008 > 11 45 H 0.08593821552949 0.21181517351991 0.41135542760422 1.008 > 12 46 H 0.58593821552949 0.21181517351991 0.41135542760422 1.008 > 12 47 H 0.08593821552949 0.21181517351991 0.91135542760422 1.008 > 12 48 H 0.58593821552949 0.21181517351991 0.91135542760422 1.008 > 12 49 H 0.32373848057668 0.53175056942929 0.08465076788231 1.008 > 13 50 H 0.82373848057668 0.53175056942929 0.08465076788231 1.008 > 13 51 H 0.32373848057668 0.53175056942929 0.58465076788231 1.008 > 13 52 H 0.82373848057668 0.53175056942929 0.58465076788231 1.008 > 13 *53 H 0.21154040791332 0.02634593288136 0.31135273466538 1.008 > 14 54 H 0.71154040791332 0.02634593288136 0.31135273466538 1.008 > 14 55 H 0.21154040791332 0.02634593288136 0.81135273466538 1.008 > 14 56 H 0.71154040791332 0.02634593288136 0.81135273466538 1.008 > 14 57 H 0.17626151942332 0.46824943057071 0.41534923211769 1.008 > 15 58 H 0.67626151942332 0.46824943057071 0.41534923211769 1.008 > 15 59 H 0.17626151942332 0.46824943057071 0.91534923211769 1.008 > 15 60 H 0.67626151942332 0.46824943057071 0.91534923211769 1.008 > 15 61 H 0.41406178447051 0.71181517351991 0.33864457239578 1.008 > 16 62 H 0.91406178447051 0.71181517351991 0.33864457239578 1.008 > 16 63 H 0.41406178447051 0.71181517351991 0.83864457239578 1.008 > 16 64 H 0.91406178447051 0.71181517351991 0.83864457239578 1.008 > 16 65 H 0.17626151942332 0.03175056942929 0.16534923211769 1.008 > 17 66 H 0.67626151942332 0.03175056942929 0.16534923211769 1.008 > 17 67 H 0.17626151942332 0.03175056942929 0.66534923211769 1.008 > 17 68 H 0.67626151942332 0.03175056942929 0.66534923211769 1.008 > 17 69 H 0.28845959208668 0.52634593288136 0.43864726533462 1.008 > 18 70 H 0.78845959208668 0.52634593288136 0.43864726533462 1.008 > 18 71 H 0.28845959208668 0.52634593288136 0.93864726533462 1.008 > 18 72 H 0.78845959208668 0.52634593288136 0.93864726533462 1.008 > 18 73 H 0.28845959208668 0.97365406711864 0.18864726533462 1.008 > 19 74 H 0.78845959208668 0.97365406711864 0.18864726533462 1.008 > 19 75 H 0.28845959208668 0.97365406711864 0.68864726533462 1.008 > 19 76 H 0.78845959208668 0.97365406711864 0.68864726533462 1.008 > 19 77 H 0.21154040791332 0.47365406711864 0.06135273466538 1.008 > 20 78 H 0.71154040791332 0.47365406711864 0.06135273466538 1.008 > 20 79 H 0.21154040791332 0.47365406711864 0.56135273466538 1.008 > 20 80 H 0.71154040791332 0.47365406711864 0.56135273466538 1.008 > 20 *81 O 0.09383245230959 0.40364276988201 0.14646023013360 15.999 > 21 82 O 0.59383245230959 0.40364276988201 0.14646023013360 15.999 > 21 83 O 0.09383245230959 0.40364276988201 0.64646023013360 15.999 > 21 84 O 0.59383245230959 0.40364276988201 0.64646023013360 15.999 > 21 85 O 0.40616754769041 0.59635723011799 0.35353976986640 15.999 > 22 86 O 0.90616754769041 0.59635723011799 0.35353976986640 15.999 > 22 87 O 0.40616754769041 0.59635723011799 0.85353976986640 15.999 > 22 88 O 0.90616754769041 0.59635723011799 0.85353976986640 15.999 > 22 *89 O 0.39892662835912 0.58192953566563 0.04150277026997 15.999 > 23 90 O 0.89892662835912 0.58192953566563 0.04150277026997 15.999 > 23 91 O 0.39892662835912 0.58192953566563 0.54150277026997 15.999 > 23 92 O 0.89892662835912 0.58192953566563 0.54150277026997 15.999 > 23 *93 O 0.42991289371617 0.30508326809295 0.46172446170220 15.999 > 24 94 O 0.92991289371617 0.30508326809295 0.46172446170220 15.999 > 24 95 O 0.42991289371617 0.30508326809295 0.96172446170220 15.999 > 24 96 O 0.92991289371617 0.30508326809295 0.96172446170220 15.999 > 24 97 O 0.40616754769041 0.90364276988201 0.10353976986640 15.999 > 25 98 O 0.90616754769041 0.90364276988201 0.10353976986640 15.999 > 25 99 O 0.40616754769041 0.90364276988201 0.60353976986640 15.999 > 25 100 O 0.90616754769041 0.90364276988201 0.60353976986640 15.999 > 25 101 O 0.10107337164088 0.41807046433437 0.45849722973003 15.999 > 26 102 O 0.60107337164088 0.41807046433437 0.45849722973003 15.999 > 26 103 O 0.10107337164088 0.41807046433437 0.95849722973003 15.999 > 26 104 O 0.60107337164088 0.41807046433437 0.95849722973003 15.999 > 26 *105 O 0.22159960897430 0.49708795717846 0.38504707359134 15.999 > 27 106 O 0.72159960897429 0.49708795717846 0.38504707359134 15.999 > 27 107 O 0.22159960897430 0.49708795717846 0.88504707359134 15.999 > 27 108 O 0.72159960897429 0.49708795717846 0.88504707359134 15.999 > 27 109 O 0.39892662835912 0.91807046433437 0.29150277026997 15.999 > 28 110 O 0.89892662835912 0.91807046433437 0.29150277026997 15.999 > 28 111 O 0.39892662835912 0.91807046433437 0.79150277026997 15.999 > 28 112 O 0.89892662835912 0.91807046433437 0.79150277026997 15.999 > 28 113 O 0.07008710628383 0.80508326809295 0.28827553829780 15.999 > 29 114 O 0.57008710628383 0.80508326809295 0.28827553829780 15.999 > 29 115 O 0.07008710628383 0.80508326809295 0.78827553829780 15.999 > 29 116 O 0.57008710628383 0.80508326809295 0.78827553829780 15.999 > 29 117 O 0.10107337164088 0.08192953566563 0.20849722973003 15.999 > 30 118 O 0.60107337164088 0.08192953566563 0.20849722973003 15.999 > 30 119 O 0.10107337164088 0.08192953566563 0.70849722973003 15.999 > 30 120 O 0.60107337164088 0.08192953566563 0.70849722973003 15.999 > 30 121 O 0.09383245230959 0.09635723011799 0.39646023013360 15.999 > 31 122 O 0.59383245230959 0.09635723011799 0.39646023013360 15.999 > 31 123 O 0.09383245230959 0.09635723011799 0.89646023013360 15.999 > 31 124 O 0.59383245230959 0.09635723011799 0.89646023013360 15.999 > 31 125 O 0.07008710628383 0.69491673190705 0.03827553829780 15.999 > 32 126 O 0.57008710628383 0.69491673190705 0.03827553829780 15.999 > 32 127 O 0.07008710628383 0.69491673190705 0.53827553829780 15.999 > 32 128 O 0.57008710628383 0.69491673190705 0.53827553829780 15.999 > 32 129 O 0.27840039102571 0.50291204282154 0.11495292640866 15.999 > 33 130 O 0.77840039102571 0.50291204282154 0.11495292640866 15.999 > 33 131 O 0.27840039102571 0.50291204282154 0.61495292640866 15.999 > 33 132 O 0.77840039102571 0.50291204282154 0.61495292640866 15.999 > 33 133 O 0.42991289371617 0.19491673190705 0.21172446170220 15.999 > 34 134 O 0.92991289371617 0.19491673190705 0.21172446170220 15.999 > 34 135 O 0.42991289371617 0.19491673190705 0.71172446170220 15.999 > 34 136 O 0.92991289371617 0.19491673190705 0.71172446170220 15.999 > 34 137 O 0.27840039102571 0.99708795717846 0.36495292640866 15.999 > 35 138 O 0.77840039102571 0.99708795717846 0.36495292640866 15.999 > 35 139 O 0.27840039102571 0.99708795717846 0.86495292640866 15.999 > 35 140 O 0.77840039102571 0.99708795717846 0.86495292640866 15.999 > 35 141 O 0.22159960897430 0.00291204282154 0.13504707359134 15.999 > 36 142 O 0.72159960897429 0.00291204282154 0.13504707359134 15.999 > 36 143 O 0.22159960897430 0.00291204282154 0.63504707359134 15.999 > 36 144 O 0.72159960897429 0.00291204282154 0.63504707359134 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3375594 0.0000000 -0.1422882 0.0000000 2.9971355 0.0000000 -0.1422869 0.0000000 2.9662108 -------------------------- Born effective charges -------------------------- 1 K 1.0132189 0.0166398 -0.2551003 -0.1043030 1.3793841 -0.1450382 -0.2163697 -0.0415902 1.3601905 2 K 1.3637520 0.0084972 0.1216881 0.0894895 1.2015421 -0.1826191 0.1336370 -0.0498609 1.3051379 3 K 1.3637520 0.0084972 0.1216881 0.0894895 1.2015421 -0.1826191 0.1336370 -0.0498609 1.3051379 4 K 1.3637520 -0.0084972 0.1216881 -0.0894895 1.2015421 0.1826191 0.1336370 0.0498609 1.3051379 5 K 1.0132189 -0.0166398 -0.2551003 0.1043030 1.3793841 0.1450382 -0.2163697 0.0415902 1.3601905 6 K 1.3637520 -0.0084972 0.1216881 -0.0894895 1.2015421 0.1826191 0.1336370 0.0498609 1.3051379 7 Np 5.0092715 -0.1924792 -0.5769406 -0.3926972 4.3402991 0.0125263 -0.4445212 0.3048109 3.9148164 8 Np 5.0092715 0.1924792 -0.5769406 0.3926972 4.3402991 -0.0125263 -0.4445212 -0.3048109 3.9148164 9 H 0.2996771 -0.3543179 -0.1735235 -0.1292985 1.2099823 0.3772825 -0.1403233 0.7298817 0.4527331 10 H 1.7346370 -0.3962564 -0.5316941 -0.0745196 0.3381247 0.0399642 -0.4060440 0.1124494 0.4151620 11 H 0.2996771 0.3543179 -0.1735235 0.1292985 1.2099823 -0.3772825 -0.1403233 -0.7298817 0.4527331 12 H 0.2996771 -0.3543179 -0.1735235 -0.1292985 1.2099823 0.3772825 -0.1403233 0.7298817 0.4527331 13 H 1.7346370 0.3962564 -0.5316941 0.0745196 0.3381247 -0.0399642 -0.4060440 -0.1124494 0.4151620 14 H 1.0069100 -0.2354151 0.8062314 -0.0345559 0.2520080 0.0011288 0.3640825 -0.0998506 0.5340552 15 H 1.7346370 0.3962564 -0.5316941 0.0745196 0.3381247 -0.0399642 -0.4060440 -0.1124494 0.4151620 16 H 0.2996771 0.3543179 -0.1735235 0.1292985 1.2099823 -0.3772825 -0.1403233 -0.7298817 0.4527331 17 H 1.7346370 -0.3962564 -0.5316941 -0.0745196 0.3381247 0.0399642 -0.4060440 0.1124494 0.4151620 18 H 1.0069100 0.2354151 0.8062314 0.0345559 0.2520080 -0.0011288 0.3640825 0.0998506 0.5340552 19 H 1.0069100 -0.2354151 0.8062314 -0.0345559 0.2520080 0.0011288 0.3640825 -0.0998506 0.5340552 20 H 1.0069100 0.2354151 0.8062314 0.0345559 0.2520080 -0.0011288 0.3640825 0.0998506 0.5340552 21 O -0.8967096 -0.1985548 -0.0030287 0.0570110 -1.4828730 0.7981358 -0.1294982 0.8554684 -2.1751515 22 O -0.8967096 -0.1985548 -0.0030287 0.0570110 -1.4828730 0.7981358 -0.1294982 0.8554684 -2.1751515 23 O -3.2822693 0.5601125 0.5629685 0.6985845 -1.2717170 -0.3612665 0.6941439 -0.5153676 -1.2478869 24 O -1.0321314 -0.6623629 -0.2114978 -0.6696543 -2.1828743 -0.4525202 -0.1898121 -0.4708890 -0.8293794 25 O -0.8967096 0.1985548 -0.0030287 -0.0570110 -1.4828730 -0.7981358 -0.1294982 -0.8554684 -2.1751515 26 O -3.2822693 0.5601125 0.5629685 0.6985845 -1.2717170 -0.3612665 0.6941439 -0.5153676 -1.2478869 27 O -2.2051110 -0.3244126 -0.1551234 0.0193189 -0.9240345 0.0492388 0.0042596 0.0383961 -1.0921738 28 O -3.2822693 -0.5601125 0.5629685 -0.6985845 -1.2717170 0.3612665 0.6941439 0.5153676 -1.2478869 29 O -1.0321314 0.6623629 -0.2114978 0.6696543 -2.1828743 0.4525202 -0.1898121 0.4708890 -0.8293794 30 O -3.2822693 -0.5601125 0.5629685 -0.6985845 -1.2717170 0.3612665 0.6941439 0.5153676 -1.2478869 31 O -0.8967096 0.1985548 -0.0030287 -0.0570110 -1.4828730 -0.7981358 -0.1294982 -0.8554684 -2.1751515 32 O -1.0321314 -0.6623629 -0.2114978 -0.6696543 -2.1828743 -0.4525202 -0.1898121 -0.4708890 -0.8293794 33 O -2.2051110 -0.3244126 -0.1551234 0.0193189 -0.9240345 0.0492388 0.0042596 0.0383961 -1.0921738 34 O -1.0321314 0.6623629 -0.2114978 0.6696543 -2.1828743 0.4525202 -0.1898121 0.4708890 -0.8293794 35 O -2.2051110 0.3244126 -0.1551234 -0.0193189 -0.9240345 -0.0492388 0.0042596 -0.0383961 -1.0921738 36 O -2.2051110 0.3244126 -0.1551234 -0.0193189 -0.9240345 -0.0492388 0.0042596 -0.0383961 -1.0921738 ---------------------------------------------------------------------------- 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: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 6030 Number of blocks in projector: 6030 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: 1304 Use submatrix version of eigh solver. (1) Block: 500 / 1304 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 1000 / 1304 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1304 / 1304 (1) 295 eigenvectors found. (1) Complementary block size: 43 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1304 Use submatrix version of eigh solver. (1) Block: 500 / 1304 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 1000 / 1304 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1304 / 1304 (1) 290 eigenvectors found. (1) Complementary block size: 52 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1304 Use submatrix version of eigh solver. (1) Block: 500 / 1304 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 1000 / 1304 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1304 / 1304 (1) 290 eigenvectors found. (1) Complementary block size: 52 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 706 Use submatrix version of eigh solver. (1) Block: 500 / 706 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 706 / 706 (1) 198 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 706 Use submatrix version of eigh solver. (1) Block: 500 / 706 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 706 / 706 (1) 198 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 706 Use submatrix version of eigh solver. (1) Block: 500 / 706 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 706 / 706 (1) 200 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. Tree of FC basis block matrices: - (6030, 5941), data: False |-- (706, 696), data: False |-- (706, 6), data: (706, 16) @ (16, 6) |-- (206, 200), data: True |-- (500, 490), data: False |-- (500, 9), data: (500, 19) @ (19, 9) |-- (250, 241), data: True |-- (250, 240), data: True |-- (706, 696), data: False |-- (706, 8), data: (706, 18) @ (18, 8) |-- (206, 198), data: True |-- (500, 490), data: False |-- (500, 9), data: (500, 19) @ (19, 9) |-- (250, 241), data: True |-- (250, 240), data: True |-- (706, 696), data: False |-- (706, 8), data: (706, 18) @ (18, 8) |-- (206, 198), data: True |-- (500, 490), data: False |-- (500, 9), data: (500, 19) @ (19, 9) |-- (250, 241), data: True |-- (250, 240), data: True |-- (1304, 1284), data: False |-- (1304, 32), data: (1304, 52) @ (52, 32) |-- (304, 290), data: True |-- (500, 482), data: False |-- (500, 14), data: (500, 32) @ (32, 14) |-- (250, 236), data: True |-- (250, 232), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True |-- (1304, 1284), data: False |-- (1304, 32), data: (1304, 52) @ (52, 32) |-- (304, 290), data: True |-- (500, 482), data: False |-- (500, 14), data: (500, 32) @ (32, 14) |-- (250, 236), data: True |-- (250, 232), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True |-- (1304, 1285), data: False |-- (1304, 24), data: (1304, 43) @ (43, 24) |-- (304, 295), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 481), data: False |-- (500, 17), data: (500, 36) @ (36, 17) |-- (250, 233), data: True |-- (250, 231), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 1120 - Time: 4.520 Solver_block: 200 / 1120 - Time: 3.032 Solver_block: 300 / 1120 - Time: 2.234 Solver_block: 400 / 1120 - Time: 2.176 Solver_block: 500 / 1120 - Time: 2.707 Solver_block: 600 / 1120 - Time: 2.149 Solver_block: 700 / 1120 - Time: 2.600 Solver_block: 800 / 1120 - Time: 2.840 Solver_block: 900 / 1120 - Time: 3.671 Solver_block: 1000 / 1120 - Time: 2.949 Solver_block: 1100 / 1120 - Time: 2.060 Solver_block: 1120 / 1120 - Time: 0.714 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 33.288 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 6030 Number of blocks in projector: 6030 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: 1304 Use submatrix version of eigh solver. (1) Block: 500 / 1304 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 1000 / 1304 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1304 / 1304 (1) 295 eigenvectors found. (1) Complementary block size: 43 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1304 Use submatrix version of eigh solver. (1) Block: 500 / 1304 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 1000 / 1304 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1304 / 1304 (1) 290 eigenvectors found. (1) Complementary block size: 52 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1304 Use submatrix version of eigh solver. (1) Block: 500 / 1304 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 1000 / 1304 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1304 / 1304 (1) 290 eigenvectors found. (1) Complementary block size: 52 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 706 Use submatrix version of eigh solver. (1) Block: 500 / 706 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 706 / 706 (1) 198 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 706 Use submatrix version of eigh solver. (1) Block: 500 / 706 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 706 / 706 (1) 198 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 706 Use submatrix version of eigh solver. (1) Block: 500 / 706 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 706 / 706 (1) 200 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. Tree of FC basis block matrices: - (6030, 5941), data: False |-- (706, 696), data: False |-- (706, 6), data: (706, 16) @ (16, 6) |-- (206, 200), data: True |-- (500, 490), data: False |-- (500, 9), data: (500, 19) @ (19, 9) |-- (250, 241), data: True |-- (250, 240), data: True |-- (706, 696), data: False |-- (706, 8), data: (706, 18) @ (18, 8) |-- (206, 198), data: True |-- (500, 490), data: False |-- (500, 9), data: (500, 19) @ (19, 9) |-- (250, 241), data: True |-- (250, 240), data: True |-- (706, 696), data: False |-- (706, 8), data: (706, 18) @ (18, 8) |-- (206, 198), data: True |-- (500, 490), data: False |-- (500, 9), data: (500, 19) @ (19, 9) |-- (250, 241), data: True |-- (250, 240), data: True |-- (1304, 1284), data: False |-- (1304, 32), data: (1304, 52) @ (52, 32) |-- (304, 290), data: True |-- (500, 482), data: False |-- (500, 14), data: (500, 32) @ (32, 14) |-- (250, 236), data: True |-- (250, 232), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True |-- (1304, 1284), data: False |-- (1304, 32), data: (1304, 52) @ (52, 32) |-- (304, 290), data: True |-- (500, 482), data: False |-- (500, 14), data: (500, 32) @ (32, 14) |-- (250, 236), data: True |-- (250, 232), data: True |-- (500, 480), data: False |-- (500, 18), data: (500, 38) @ (38, 18) |-- (250, 232), data: True |-- (250, 230), data: True |-- (1304, 1285), data: False |-- (1304, 24), data: (1304, 43) @ (43, 24) |-- (304, 295), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 481), data: False |-- (500, 17), data: (500, 36) @ (36, 17) |-- (250, 233), data: True |-- (250, 231), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 13:38:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:38:40]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.513766920288026 0.000000000000000 0.000000000000000 b 0.000000000000000 8.254120260000001 0.000000000000000 c -3.515735205571081 0.000000000000000 6.939820163789338 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 2 K 0.41889287762402 0.80872675151764 0.95881779517944 39.098 3 K 0.58110712237598 0.19127324848235 0.04118220482056 39.098 4 K 0.58110712237598 0.30872675151765 0.54118220482056 39.098 5 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 6 K 0.41889287762402 0.69127324848236 0.45881779517944 39.098 7 Np 0.00000000000000 0.50000000000000 0.00000000000000 237.000 8 Np 0.00000000000000 0.00000000000000 0.50000000000000 237.000 9 H 0.82812356894103 0.78818482648009 0.17728914479156 1.008 10 H 0.64747696115337 0.96824943057071 0.66930153576463 1.008 11 H 0.17187643105897 0.28818482648008 0.32271085520844 1.008 12 H 0.17187643105897 0.21181517351991 0.82271085520844 1.008 13 H 0.64747696115337 0.53175056942929 0.16930153576463 1.008 14 H 0.42308081582664 0.02634593288136 0.62270546933076 1.008 15 H 0.35252303884663 0.46824943057071 0.83069846423537 1.008 16 H 0.82812356894103 0.71181517351991 0.67728914479156 1.008 17 H 0.35252303884663 0.03175056942929 0.33069846423537 1.008 18 H 0.57691918417336 0.52634593288136 0.87729453066924 1.008 19 H 0.57691918417336 0.97365406711864 0.37729453066924 1.008 20 H 0.42308081582664 0.47365406711864 0.12270546933076 1.008 21 O 0.18766490461918 0.40364276988201 0.29292046026721 15.999 22 O 0.81233509538082 0.59635723011799 0.70707953973279 15.999 23 O 0.79785325671824 0.58192953566563 0.08300554053994 15.999 24 O 0.85982578743235 0.30508326809295 0.92344892340440 15.999 25 O 0.81233509538082 0.90364276988201 0.20707953973279 15.999 26 O 0.20214674328176 0.41807046433437 0.91699445946006 15.999 27 O 0.44319921794859 0.49708795717846 0.77009414718269 15.999 28 O 0.79785325671824 0.91807046433437 0.58300554053994 15.999 29 O 0.14017421256765 0.80508326809295 0.57655107659560 15.999 30 O 0.20214674328176 0.08192953566563 0.41699445946006 15.999 31 O 0.18766490461918 0.09635723011799 0.79292046026721 15.999 32 O 0.14017421256765 0.69491673190705 0.07655107659559 15.999 33 O 0.55680078205141 0.50291204282154 0.22990585281731 15.999 34 O 0.85982578743235 0.19491673190705 0.42344892340440 15.999 35 O 0.55680078205141 0.99708795717846 0.72990585281731 15.999 36 O 0.44319921794859 0.00291204282154 0.27009414718269 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.027533840576051 0.000000000000000 0.000000000000000 b 0.000000000000000 8.254120260000001 0.000000000000000 c -7.031470411142162 0.000000000000000 13.879640327578675 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 4 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 1 5 K 0.20944643881201 0.80872675151764 0.47940889758972 39.098 > 5 6 K 0.70944643881201 0.80872675151764 0.47940889758972 39.098 > 5 7 K 0.20944643881201 0.80872675151764 0.97940889758972 39.098 > 5 8 K 0.70944643881201 0.80872675151764 0.97940889758972 39.098 > 5 9 K 0.29055356118799 0.19127324848235 0.02059110241028 39.098 > 9 10 K 0.79055356118799 0.19127324848235 0.02059110241028 39.098 > 9 11 K 0.29055356118799 0.19127324848235 0.52059110241028 39.098 > 9 12 K 0.79055356118799 0.19127324848235 0.52059110241028 39.098 > 9 13 K 0.29055356118799 0.30872675151765 0.27059110241028 39.098 > 13 14 K 0.79055356118799 0.30872675151765 0.27059110241028 39.098 > 13 15 K 0.29055356118799 0.30872675151765 0.77059110241028 39.098 > 13 16 K 0.79055356118799 0.30872675151765 0.77059110241028 39.098 > 13 17 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 17 18 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 17 19 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 17 20 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 17 21 K 0.20944643881201 0.69127324848236 0.22940889758972 39.098 > 21 22 K 0.70944643881201 0.69127324848236 0.22940889758972 39.098 > 21 23 K 0.20944643881201 0.69127324848236 0.72940889758972 39.098 > 21 24 K 0.70944643881201 0.69127324848236 0.72940889758972 39.098 > 21 25 Np 0.00000000000000 0.50000000000000 0.00000000000000 237.000 > 25 26 Np 0.50000000000000 0.50000000000000 0.00000000000000 237.000 > 25 27 Np 0.00000000000000 0.50000000000000 0.50000000000000 237.000 > 25 28 Np 0.50000000000000 0.50000000000000 0.50000000000000 237.000 > 25 29 Np 0.00000000000000 0.00000000000000 0.25000000000000 237.000 > 29 30 Np 0.50000000000000 0.00000000000000 0.25000000000000 237.000 > 29 31 Np 0.00000000000000 0.00000000000000 0.75000000000000 237.000 > 29 32 Np 0.50000000000000 0.00000000000000 0.75000000000000 237.000 > 29 33 H 0.41406178447051 0.78818482648009 0.08864457239578 1.008 > 33 34 H 0.91406178447051 0.78818482648009 0.08864457239578 1.008 > 33 35 H 0.41406178447051 0.78818482648009 0.58864457239578 1.008 > 33 36 H 0.91406178447051 0.78818482648009 0.58864457239578 1.008 > 33 37 H 0.32373848057668 0.96824943057071 0.33465076788231 1.008 > 37 38 H 0.82373848057668 0.96824943057071 0.33465076788231 1.008 > 37 39 H 0.32373848057668 0.96824943057071 0.83465076788231 1.008 > 37 40 H 0.82373848057668 0.96824943057071 0.83465076788231 1.008 > 37 41 H 0.08593821552949 0.28818482648008 0.16135542760422 1.008 > 41 42 H 0.58593821552949 0.28818482648008 0.16135542760422 1.008 > 41 43 H 0.08593821552949 0.28818482648008 0.66135542760422 1.008 > 41 44 H 0.58593821552949 0.28818482648008 0.66135542760422 1.008 > 41 45 H 0.08593821552949 0.21181517351991 0.41135542760422 1.008 > 45 46 H 0.58593821552949 0.21181517351991 0.41135542760422 1.008 > 45 47 H 0.08593821552949 0.21181517351991 0.91135542760422 1.008 > 45 48 H 0.58593821552949 0.21181517351991 0.91135542760422 1.008 > 45 49 H 0.32373848057668 0.53175056942929 0.08465076788231 1.008 > 49 50 H 0.82373848057668 0.53175056942929 0.08465076788231 1.008 > 49 51 H 0.32373848057668 0.53175056942929 0.58465076788231 1.008 > 49 52 H 0.82373848057668 0.53175056942929 0.58465076788231 1.008 > 49 53 H 0.21154040791332 0.02634593288136 0.31135273466538 1.008 > 53 54 H 0.71154040791332 0.02634593288136 0.31135273466538 1.008 > 53 55 H 0.21154040791332 0.02634593288136 0.81135273466538 1.008 > 53 56 H 0.71154040791332 0.02634593288136 0.81135273466538 1.008 > 53 57 H 0.17626151942332 0.46824943057071 0.41534923211769 1.008 > 57 58 H 0.67626151942332 0.46824943057071 0.41534923211769 1.008 > 57 59 H 0.17626151942332 0.46824943057071 0.91534923211769 1.008 > 57 60 H 0.67626151942332 0.46824943057071 0.91534923211769 1.008 > 57 61 H 0.41406178447051 0.71181517351991 0.33864457239578 1.008 > 61 62 H 0.91406178447051 0.71181517351991 0.33864457239578 1.008 > 61 63 H 0.41406178447051 0.71181517351991 0.83864457239578 1.008 > 61 64 H 0.91406178447051 0.71181517351991 0.83864457239578 1.008 > 61 65 H 0.17626151942332 0.03175056942929 0.16534923211769 1.008 > 65 66 H 0.67626151942332 0.03175056942929 0.16534923211769 1.008 > 65 67 H 0.17626151942332 0.03175056942929 0.66534923211769 1.008 > 65 68 H 0.67626151942332 0.03175056942929 0.66534923211769 1.008 > 65 69 H 0.28845959208668 0.52634593288136 0.43864726533462 1.008 > 69 70 H 0.78845959208668 0.52634593288136 0.43864726533462 1.008 > 69 71 H 0.28845959208668 0.52634593288136 0.93864726533462 1.008 > 69 72 H 0.78845959208668 0.52634593288136 0.93864726533462 1.008 > 69 73 H 0.28845959208668 0.97365406711864 0.18864726533462 1.008 > 73 74 H 0.78845959208668 0.97365406711864 0.18864726533462 1.008 > 73 75 H 0.28845959208668 0.97365406711864 0.68864726533462 1.008 > 73 76 H 0.78845959208668 0.97365406711864 0.68864726533462 1.008 > 73 77 H 0.21154040791332 0.47365406711864 0.06135273466538 1.008 > 77 78 H 0.71154040791332 0.47365406711864 0.06135273466538 1.008 > 77 79 H 0.21154040791332 0.47365406711864 0.56135273466538 1.008 > 77 80 H 0.71154040791332 0.47365406711864 0.56135273466538 1.008 > 77 81 O 0.09383245230959 0.40364276988201 0.14646023013360 15.999 > 81 82 O 0.59383245230959 0.40364276988201 0.14646023013360 15.999 > 81 83 O 0.09383245230959 0.40364276988201 0.64646023013360 15.999 > 81 84 O 0.59383245230959 0.40364276988201 0.64646023013360 15.999 > 81 85 O 0.40616754769041 0.59635723011799 0.35353976986640 15.999 > 85 86 O 0.90616754769041 0.59635723011799 0.35353976986640 15.999 > 85 87 O 0.40616754769041 0.59635723011799 0.85353976986640 15.999 > 85 88 O 0.90616754769041 0.59635723011799 0.85353976986640 15.999 > 85 89 O 0.39892662835912 0.58192953566563 0.04150277026997 15.999 > 89 90 O 0.89892662835912 0.58192953566563 0.04150277026997 15.999 > 89 91 O 0.39892662835912 0.58192953566563 0.54150277026997 15.999 > 89 92 O 0.89892662835912 0.58192953566563 0.54150277026997 15.999 > 89 93 O 0.42991289371617 0.30508326809295 0.46172446170220 15.999 > 93 94 O 0.92991289371617 0.30508326809295 0.46172446170220 15.999 > 93 95 O 0.42991289371617 0.30508326809295 0.96172446170220 15.999 > 93 96 O 0.92991289371617 0.30508326809295 0.96172446170220 15.999 > 93 97 O 0.40616754769041 0.90364276988201 0.10353976986640 15.999 > 97 98 O 0.90616754769041 0.90364276988201 0.10353976986640 15.999 > 97 99 O 0.40616754769041 0.90364276988201 0.60353976986640 15.999 > 97 100 O 0.90616754769041 0.90364276988201 0.60353976986640 15.999 > 97 101 O 0.10107337164088 0.41807046433437 0.45849722973003 15.999 > 101 102 O 0.60107337164088 0.41807046433437 0.45849722973003 15.999 > 101 103 O 0.10107337164088 0.41807046433437 0.95849722973003 15.999 > 101 104 O 0.60107337164088 0.41807046433437 0.95849722973003 15.999 > 101 105 O 0.22159960897430 0.49708795717846 0.38504707359134 15.999 > 105 106 O 0.72159960897429 0.49708795717846 0.38504707359134 15.999 > 105 107 O 0.22159960897430 0.49708795717846 0.88504707359134 15.999 > 105 108 O 0.72159960897429 0.49708795717846 0.88504707359134 15.999 > 105 109 O 0.39892662835912 0.91807046433437 0.29150277026997 15.999 > 109 110 O 0.89892662835912 0.91807046433437 0.29150277026997 15.999 > 109 111 O 0.39892662835912 0.91807046433437 0.79150277026997 15.999 > 109 112 O 0.89892662835912 0.91807046433437 0.79150277026997 15.999 > 109 113 O 0.07008710628383 0.80508326809295 0.28827553829780 15.999 > 113 114 O 0.57008710628383 0.80508326809295 0.28827553829780 15.999 > 113 115 O 0.07008710628383 0.80508326809295 0.78827553829780 15.999 > 113 116 O 0.57008710628383 0.80508326809295 0.78827553829780 15.999 > 113 117 O 0.10107337164088 0.08192953566563 0.20849722973003 15.999 > 117 118 O 0.60107337164088 0.08192953566563 0.20849722973003 15.999 > 117 119 O 0.10107337164088 0.08192953566563 0.70849722973003 15.999 > 117 120 O 0.60107337164088 0.08192953566563 0.70849722973003 15.999 > 117 121 O 0.09383245230959 0.09635723011799 0.39646023013360 15.999 > 121 122 O 0.59383245230959 0.09635723011799 0.39646023013360 15.999 > 121 123 O 0.09383245230959 0.09635723011799 0.89646023013360 15.999 > 121 124 O 0.59383245230959 0.09635723011799 0.89646023013360 15.999 > 121 125 O 0.07008710628383 0.69491673190705 0.03827553829780 15.999 > 125 126 O 0.57008710628383 0.69491673190705 0.03827553829780 15.999 > 125 127 O 0.07008710628383 0.69491673190705 0.53827553829780 15.999 > 125 128 O 0.57008710628383 0.69491673190705 0.53827553829780 15.999 > 125 129 O 0.27840039102571 0.50291204282154 0.11495292640866 15.999 > 129 130 O 0.77840039102571 0.50291204282154 0.11495292640866 15.999 > 129 131 O 0.27840039102571 0.50291204282154 0.61495292640866 15.999 > 129 132 O 0.77840039102571 0.50291204282154 0.61495292640866 15.999 > 129 133 O 0.42991289371617 0.19491673190705 0.21172446170220 15.999 > 133 134 O 0.92991289371617 0.19491673190705 0.21172446170220 15.999 > 133 135 O 0.42991289371617 0.19491673190705 0.71172446170220 15.999 > 133 136 O 0.92991289371617 0.19491673190705 0.71172446170220 15.999 > 133 137 O 0.27840039102571 0.99708795717846 0.36495292640866 15.999 > 137 138 O 0.77840039102571 0.99708795717846 0.36495292640866 15.999 > 137 139 O 0.27840039102571 0.99708795717846 0.86495292640866 15.999 > 137 140 O 0.77840039102571 0.99708795717846 0.86495292640866 15.999 > 137 141 O 0.22159960897430 0.00291204282154 0.13504707359134 15.999 > 141 142 O 0.72159960897429 0.00291204282154 0.13504707359134 15.999 > 141 143 O 0.22159960897430 0.00291204282154 0.63504707359134 15.999 > 141 144 O 0.72159960897429 0.00291204282154 0.63504707359134 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3375594 0.0000000 -0.1422882 0.0000000 2.9971355 0.0000000 -0.1422869 0.0000000 2.9662108 -------------------------- Born effective charges -------------------------- 1 K 1.0132189 0.0166398 -0.2551003 -0.1043030 1.3793841 -0.1450382 -0.2163697 -0.0415902 1.3601905 2 K 1.3637520 0.0084972 0.1216881 0.0894895 1.2015421 -0.1826191 0.1336370 -0.0498609 1.3051379 3 K 1.3637520 0.0084972 0.1216881 0.0894895 1.2015421 -0.1826191 0.1336370 -0.0498609 1.3051379 4 K 1.3637520 -0.0084972 0.1216881 -0.0894895 1.2015421 0.1826191 0.1336370 0.0498609 1.3051379 5 K 1.0132189 -0.0166398 -0.2551003 0.1043030 1.3793841 0.1450382 -0.2163697 0.0415902 1.3601905 6 K 1.3637520 -0.0084972 0.1216881 -0.0894895 1.2015421 0.1826191 0.1336370 0.0498609 1.3051379 7 Np 5.0092715 -0.1924792 -0.5769406 -0.3926972 4.3402991 0.0125263 -0.4445212 0.3048109 3.9148164 8 Np 5.0092715 0.1924792 -0.5769406 0.3926972 4.3402991 -0.0125263 -0.4445212 -0.3048109 3.9148164 9 H 0.2996771 -0.3543179 -0.1735235 -0.1292985 1.2099823 0.3772825 -0.1403233 0.7298817 0.4527331 10 H 1.7346370 -0.3962564 -0.5316941 -0.0745196 0.3381247 0.0399642 -0.4060440 0.1124494 0.4151620 11 H 0.2996771 0.3543179 -0.1735235 0.1292985 1.2099823 -0.3772825 -0.1403233 -0.7298817 0.4527331 12 H 0.2996771 -0.3543179 -0.1735235 -0.1292985 1.2099823 0.3772825 -0.1403233 0.7298817 0.4527331 13 H 1.7346370 0.3962564 -0.5316941 0.0745196 0.3381247 -0.0399642 -0.4060440 -0.1124494 0.4151620 14 H 1.0069100 -0.2354151 0.8062314 -0.0345559 0.2520080 0.0011288 0.3640825 -0.0998506 0.5340552 15 H 1.7346370 0.3962564 -0.5316941 0.0745196 0.3381247 -0.0399642 -0.4060440 -0.1124494 0.4151620 16 H 0.2996771 0.3543179 -0.1735235 0.1292985 1.2099823 -0.3772825 -0.1403233 -0.7298817 0.4527331 17 H 1.7346370 -0.3962564 -0.5316941 -0.0745196 0.3381247 0.0399642 -0.4060440 0.1124494 0.4151620 18 H 1.0069100 0.2354151 0.8062314 0.0345559 0.2520080 -0.0011288 0.3640825 0.0998506 0.5340552 19 H 1.0069100 -0.2354151 0.8062314 -0.0345559 0.2520080 0.0011288 0.3640825 -0.0998506 0.5340552 20 H 1.0069100 0.2354151 0.8062314 0.0345559 0.2520080 -0.0011288 0.3640825 0.0998506 0.5340552 21 O -0.8967096 -0.1985548 -0.0030287 0.0570110 -1.4828730 0.7981358 -0.1294982 0.8554684 -2.1751515 22 O -0.8967096 -0.1985548 -0.0030287 0.0570110 -1.4828730 0.7981358 -0.1294982 0.8554684 -2.1751515 23 O -3.2822693 0.5601125 0.5629685 0.6985845 -1.2717170 -0.3612665 0.6941439 -0.5153676 -1.2478869 24 O -1.0321314 -0.6623629 -0.2114978 -0.6696543 -2.1828743 -0.4525202 -0.1898121 -0.4708890 -0.8293794 25 O -0.8967096 0.1985548 -0.0030287 -0.0570110 -1.4828730 -0.7981358 -0.1294982 -0.8554684 -2.1751515 26 O -3.2822693 0.5601125 0.5629685 0.6985845 -1.2717170 -0.3612665 0.6941439 -0.5153676 -1.2478869 27 O -2.2051110 -0.3244126 -0.1551234 0.0193189 -0.9240345 0.0492388 0.0042596 0.0383961 -1.0921738 28 O -3.2822693 -0.5601125 0.5629685 -0.6985845 -1.2717170 0.3612665 0.6941439 0.5153676 -1.2478869 29 O -1.0321314 0.6623629 -0.2114978 0.6696543 -2.1828743 0.4525202 -0.1898121 0.4708890 -0.8293794 30 O -3.2822693 -0.5601125 0.5629685 -0.6985845 -1.2717170 0.3612665 0.6941439 0.5153676 -1.2478869 31 O -0.8967096 0.1985548 -0.0030287 -0.0570110 -1.4828730 -0.7981358 -0.1294982 -0.8554684 -2.1751515 32 O -1.0321314 -0.6623629 -0.2114978 -0.6696543 -2.1828743 -0.4525202 -0.1898121 -0.4708890 -0.8293794 33 O -2.2051110 -0.3244126 -0.1551234 0.0193189 -0.9240345 0.0492388 0.0042596 0.0383961 -1.0921738 34 O -1.0321314 0.6623629 -0.2114978 0.6696543 -2.1828743 0.4525202 -0.1898121 0.4708890 -0.8293794 35 O -2.2051110 0.3244126 -0.1551234 -0.0193189 -0.9240345 -0.0492388 0.0042596 -0.0383961 -1.0921738 36 O -2.2051110 0.3244126 -0.1551234 -0.0193189 -0.9240345 -0.0492388 0.0042596 -0.0383961 -1.0921738 ---------------------------------------------------------------------------- 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] [-0.0045 0.0000 0.0089] [ 0.0045 0.0000 -0.0089] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0045 0.0000 0.0089] [ 0.0045 0.0000 -0.0089] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0045 0.0000 0.0089] [ 0.0045 0.0000 -0.0089] 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] [-0.0045 0.0000 0.0089] [ 0.0045 0.0000 -0.0089] Computing fc3[ 37, 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] [-0.0045 0.0000 0.0089] [ 0.0045 0.0000 -0.0089] Computing fc3[ 53, 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] [-0.0045 0.0000 0.0089] [ 0.0045 0.0000 -0.0089] Computing fc3[ 81, 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] [-0.0045 0.0000 0.0089] [ 0.0045 0.0000 -0.0089] Computing fc3[ 89, 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] [-0.0045 0.0000 0.0089] [ 0.0045 0.0000 -0.0089] Computing fc3[ 93, 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] [-0.0045 0.0000 0.0089] [ 0.0045 0.0000 -0.0089] Computing fc3[ 105, 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] [-0.0045 0.0000 0.0089] [ 0.0045 0.0000 -0.0089] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000552 (yyy) -0.00000552 (yyy) -0.00000552 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000572 (zx) 0.00000572 (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 13:39:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 13:39:54]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.513766920288026 0.000000000000000 0.000000000000000 b 0.000000000000000 8.254120260000001 0.000000000000000 c -3.515735205571081 0.000000000000000 6.939820163789338 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 2 K 0.41889287762402 0.80872675151764 0.95881779517944 39.098 3 K 0.58110712237598 0.19127324848235 0.04118220482056 39.098 4 K 0.58110712237598 0.30872675151765 0.54118220482056 39.098 5 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 6 K 0.41889287762402 0.69127324848236 0.45881779517944 39.098 7 Np 0.00000000000000 0.50000000000000 0.00000000000000 237.000 8 Np 0.00000000000000 0.00000000000000 0.50000000000000 237.000 9 H 0.82812356894103 0.78818482648009 0.17728914479156 1.008 10 H 0.64747696115337 0.96824943057071 0.66930153576463 1.008 11 H 0.17187643105897 0.28818482648008 0.32271085520844 1.008 12 H 0.17187643105897 0.21181517351991 0.82271085520844 1.008 13 H 0.64747696115337 0.53175056942929 0.16930153576463 1.008 14 H 0.42308081582664 0.02634593288136 0.62270546933076 1.008 15 H 0.35252303884663 0.46824943057071 0.83069846423537 1.008 16 H 0.82812356894103 0.71181517351991 0.67728914479156 1.008 17 H 0.35252303884663 0.03175056942929 0.33069846423537 1.008 18 H 0.57691918417336 0.52634593288136 0.87729453066924 1.008 19 H 0.57691918417336 0.97365406711864 0.37729453066924 1.008 20 H 0.42308081582664 0.47365406711864 0.12270546933076 1.008 21 O 0.18766490461918 0.40364276988201 0.29292046026721 15.999 22 O 0.81233509538082 0.59635723011799 0.70707953973279 15.999 23 O 0.79785325671824 0.58192953566563 0.08300554053994 15.999 24 O 0.85982578743235 0.30508326809295 0.92344892340440 15.999 25 O 0.81233509538082 0.90364276988201 0.20707953973279 15.999 26 O 0.20214674328176 0.41807046433437 0.91699445946006 15.999 27 O 0.44319921794859 0.49708795717846 0.77009414718269 15.999 28 O 0.79785325671824 0.91807046433437 0.58300554053994 15.999 29 O 0.14017421256765 0.80508326809295 0.57655107659560 15.999 30 O 0.20214674328176 0.08192953566563 0.41699445946006 15.999 31 O 0.18766490461918 0.09635723011799 0.79292046026721 15.999 32 O 0.14017421256765 0.69491673190705 0.07655107659559 15.999 33 O 0.55680078205141 0.50291204282154 0.22990585281731 15.999 34 O 0.85982578743235 0.19491673190705 0.42344892340440 15.999 35 O 0.55680078205141 0.99708795717846 0.72990585281731 15.999 36 O 0.44319921794859 0.00291204282154 0.27009414718269 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.027533840576051 0.000000000000000 0.000000000000000 b 0.000000000000000 8.254120260000001 0.000000000000000 c -7.031470411142162 0.000000000000000 13.879640327578675 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 4 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 1 5 K 0.20944643881201 0.80872675151764 0.47940889758972 39.098 > 5 6 K 0.70944643881201 0.80872675151764 0.47940889758972 39.098 > 5 7 K 0.20944643881201 0.80872675151764 0.97940889758972 39.098 > 5 8 K 0.70944643881201 0.80872675151764 0.97940889758972 39.098 > 5 9 K 0.29055356118799 0.19127324848235 0.02059110241028 39.098 > 9 10 K 0.79055356118799 0.19127324848235 0.02059110241028 39.098 > 9 11 K 0.29055356118799 0.19127324848235 0.52059110241028 39.098 > 9 12 K 0.79055356118799 0.19127324848235 0.52059110241028 39.098 > 9 13 K 0.29055356118799 0.30872675151765 0.27059110241028 39.098 > 13 14 K 0.79055356118799 0.30872675151765 0.27059110241028 39.098 > 13 15 K 0.29055356118799 0.30872675151765 0.77059110241028 39.098 > 13 16 K 0.79055356118799 0.30872675151765 0.77059110241028 39.098 > 13 17 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 17 18 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 17 19 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 17 20 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 17 21 K 0.20944643881201 0.69127324848236 0.22940889758972 39.098 > 21 22 K 0.70944643881201 0.69127324848236 0.22940889758972 39.098 > 21 23 K 0.20944643881201 0.69127324848236 0.72940889758972 39.098 > 21 24 K 0.70944643881201 0.69127324848236 0.72940889758972 39.098 > 21 25 Np 0.00000000000000 0.50000000000000 0.00000000000000 237.000 > 25 26 Np 0.50000000000000 0.50000000000000 0.00000000000000 237.000 > 25 27 Np 0.00000000000000 0.50000000000000 0.50000000000000 237.000 > 25 28 Np 0.50000000000000 0.50000000000000 0.50000000000000 237.000 > 25 29 Np 0.00000000000000 0.00000000000000 0.25000000000000 237.000 > 29 30 Np 0.50000000000000 0.00000000000000 0.25000000000000 237.000 > 29 31 Np 0.00000000000000 0.00000000000000 0.75000000000000 237.000 > 29 32 Np 0.50000000000000 0.00000000000000 0.75000000000000 237.000 > 29 33 H 0.41406178447051 0.78818482648009 0.08864457239578 1.008 > 33 34 H 0.91406178447051 0.78818482648009 0.08864457239578 1.008 > 33 35 H 0.41406178447051 0.78818482648009 0.58864457239578 1.008 > 33 36 H 0.91406178447051 0.78818482648009 0.58864457239578 1.008 > 33 37 H 0.32373848057668 0.96824943057071 0.33465076788231 1.008 > 37 38 H 0.82373848057668 0.96824943057071 0.33465076788231 1.008 > 37 39 H 0.32373848057668 0.96824943057071 0.83465076788231 1.008 > 37 40 H 0.82373848057668 0.96824943057071 0.83465076788231 1.008 > 37 41 H 0.08593821552949 0.28818482648008 0.16135542760422 1.008 > 41 42 H 0.58593821552949 0.28818482648008 0.16135542760422 1.008 > 41 43 H 0.08593821552949 0.28818482648008 0.66135542760422 1.008 > 41 44 H 0.58593821552949 0.28818482648008 0.66135542760422 1.008 > 41 45 H 0.08593821552949 0.21181517351991 0.41135542760422 1.008 > 45 46 H 0.58593821552949 0.21181517351991 0.41135542760422 1.008 > 45 47 H 0.08593821552949 0.21181517351991 0.91135542760422 1.008 > 45 48 H 0.58593821552949 0.21181517351991 0.91135542760422 1.008 > 45 49 H 0.32373848057668 0.53175056942929 0.08465076788231 1.008 > 49 50 H 0.82373848057668 0.53175056942929 0.08465076788231 1.008 > 49 51 H 0.32373848057668 0.53175056942929 0.58465076788231 1.008 > 49 52 H 0.82373848057668 0.53175056942929 0.58465076788231 1.008 > 49 53 H 0.21154040791332 0.02634593288136 0.31135273466538 1.008 > 53 54 H 0.71154040791332 0.02634593288136 0.31135273466538 1.008 > 53 55 H 0.21154040791332 0.02634593288136 0.81135273466538 1.008 > 53 56 H 0.71154040791332 0.02634593288136 0.81135273466538 1.008 > 53 57 H 0.17626151942332 0.46824943057071 0.41534923211769 1.008 > 57 58 H 0.67626151942332 0.46824943057071 0.41534923211769 1.008 > 57 59 H 0.17626151942332 0.46824943057071 0.91534923211769 1.008 > 57 60 H 0.67626151942332 0.46824943057071 0.91534923211769 1.008 > 57 61 H 0.41406178447051 0.71181517351991 0.33864457239578 1.008 > 61 62 H 0.91406178447051 0.71181517351991 0.33864457239578 1.008 > 61 63 H 0.41406178447051 0.71181517351991 0.83864457239578 1.008 > 61 64 H 0.91406178447051 0.71181517351991 0.83864457239578 1.008 > 61 65 H 0.17626151942332 0.03175056942929 0.16534923211769 1.008 > 65 66 H 0.67626151942332 0.03175056942929 0.16534923211769 1.008 > 65 67 H 0.17626151942332 0.03175056942929 0.66534923211769 1.008 > 65 68 H 0.67626151942332 0.03175056942929 0.66534923211769 1.008 > 65 69 H 0.28845959208668 0.52634593288136 0.43864726533462 1.008 > 69 70 H 0.78845959208668 0.52634593288136 0.43864726533462 1.008 > 69 71 H 0.28845959208668 0.52634593288136 0.93864726533462 1.008 > 69 72 H 0.78845959208668 0.52634593288136 0.93864726533462 1.008 > 69 73 H 0.28845959208668 0.97365406711864 0.18864726533462 1.008 > 73 74 H 0.78845959208668 0.97365406711864 0.18864726533462 1.008 > 73 75 H 0.28845959208668 0.97365406711864 0.68864726533462 1.008 > 73 76 H 0.78845959208668 0.97365406711864 0.68864726533462 1.008 > 73 77 H 0.21154040791332 0.47365406711864 0.06135273466538 1.008 > 77 78 H 0.71154040791332 0.47365406711864 0.06135273466538 1.008 > 77 79 H 0.21154040791332 0.47365406711864 0.56135273466538 1.008 > 77 80 H 0.71154040791332 0.47365406711864 0.56135273466538 1.008 > 77 81 O 0.09383245230959 0.40364276988201 0.14646023013360 15.999 > 81 82 O 0.59383245230959 0.40364276988201 0.14646023013360 15.999 > 81 83 O 0.09383245230959 0.40364276988201 0.64646023013360 15.999 > 81 84 O 0.59383245230959 0.40364276988201 0.64646023013360 15.999 > 81 85 O 0.40616754769041 0.59635723011799 0.35353976986640 15.999 > 85 86 O 0.90616754769041 0.59635723011799 0.35353976986640 15.999 > 85 87 O 0.40616754769041 0.59635723011799 0.85353976986640 15.999 > 85 88 O 0.90616754769041 0.59635723011799 0.85353976986640 15.999 > 85 89 O 0.39892662835912 0.58192953566563 0.04150277026997 15.999 > 89 90 O 0.89892662835912 0.58192953566563 0.04150277026997 15.999 > 89 91 O 0.39892662835912 0.58192953566563 0.54150277026997 15.999 > 89 92 O 0.89892662835912 0.58192953566563 0.54150277026997 15.999 > 89 93 O 0.42991289371617 0.30508326809295 0.46172446170220 15.999 > 93 94 O 0.92991289371617 0.30508326809295 0.46172446170220 15.999 > 93 95 O 0.42991289371617 0.30508326809295 0.96172446170220 15.999 > 93 96 O 0.92991289371617 0.30508326809295 0.96172446170220 15.999 > 93 97 O 0.40616754769041 0.90364276988201 0.10353976986640 15.999 > 97 98 O 0.90616754769041 0.90364276988201 0.10353976986640 15.999 > 97 99 O 0.40616754769041 0.90364276988201 0.60353976986640 15.999 > 97 100 O 0.90616754769041 0.90364276988201 0.60353976986640 15.999 > 97 101 O 0.10107337164088 0.41807046433437 0.45849722973003 15.999 > 101 102 O 0.60107337164088 0.41807046433437 0.45849722973003 15.999 > 101 103 O 0.10107337164088 0.41807046433437 0.95849722973003 15.999 > 101 104 O 0.60107337164088 0.41807046433437 0.95849722973003 15.999 > 101 105 O 0.22159960897430 0.49708795717846 0.38504707359134 15.999 > 105 106 O 0.72159960897429 0.49708795717846 0.38504707359134 15.999 > 105 107 O 0.22159960897430 0.49708795717846 0.88504707359134 15.999 > 105 108 O 0.72159960897429 0.49708795717846 0.88504707359134 15.999 > 105 109 O 0.39892662835912 0.91807046433437 0.29150277026997 15.999 > 109 110 O 0.89892662835912 0.91807046433437 0.29150277026997 15.999 > 109 111 O 0.39892662835912 0.91807046433437 0.79150277026997 15.999 > 109 112 O 0.89892662835912 0.91807046433437 0.79150277026997 15.999 > 109 113 O 0.07008710628383 0.80508326809295 0.28827553829780 15.999 > 113 114 O 0.57008710628383 0.80508326809295 0.28827553829780 15.999 > 113 115 O 0.07008710628383 0.80508326809295 0.78827553829780 15.999 > 113 116 O 0.57008710628383 0.80508326809295 0.78827553829780 15.999 > 113 117 O 0.10107337164088 0.08192953566563 0.20849722973003 15.999 > 117 118 O 0.60107337164088 0.08192953566563 0.20849722973003 15.999 > 117 119 O 0.10107337164088 0.08192953566563 0.70849722973003 15.999 > 117 120 O 0.60107337164088 0.08192953566563 0.70849722973003 15.999 > 117 121 O 0.09383245230959 0.09635723011799 0.39646023013360 15.999 > 121 122 O 0.59383245230959 0.09635723011799 0.39646023013360 15.999 > 121 123 O 0.09383245230959 0.09635723011799 0.89646023013360 15.999 > 121 124 O 0.59383245230959 0.09635723011799 0.89646023013360 15.999 > 121 125 O 0.07008710628383 0.69491673190705 0.03827553829780 15.999 > 125 126 O 0.57008710628383 0.69491673190705 0.03827553829780 15.999 > 125 127 O 0.07008710628383 0.69491673190705 0.53827553829780 15.999 > 125 128 O 0.57008710628383 0.69491673190705 0.53827553829780 15.999 > 125 129 O 0.27840039102571 0.50291204282154 0.11495292640866 15.999 > 129 130 O 0.77840039102571 0.50291204282154 0.11495292640866 15.999 > 129 131 O 0.27840039102571 0.50291204282154 0.61495292640866 15.999 > 129 132 O 0.77840039102571 0.50291204282154 0.61495292640866 15.999 > 129 133 O 0.42991289371617 0.19491673190705 0.21172446170220 15.999 > 133 134 O 0.92991289371617 0.19491673190705 0.21172446170220 15.999 > 133 135 O 0.42991289371617 0.19491673190705 0.71172446170220 15.999 > 133 136 O 0.92991289371617 0.19491673190705 0.71172446170220 15.999 > 133 137 O 0.27840039102571 0.99708795717846 0.36495292640866 15.999 > 137 138 O 0.77840039102571 0.99708795717846 0.36495292640866 15.999 > 137 139 O 0.27840039102571 0.99708795717846 0.86495292640866 15.999 > 137 140 O 0.77840039102571 0.99708795717846 0.86495292640866 15.999 > 137 141 O 0.22159960897430 0.00291204282154 0.13504707359134 15.999 > 141 142 O 0.72159960897429 0.00291204282154 0.13504707359134 15.999 > 141 143 O 0.22159960897430 0.00291204282154 0.63504707359134 15.999 > 141 144 O 0.72159960897429 0.00291204282154 0.63504707359134 15.999 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3375594 0.0000000 -0.1422882 0.0000000 2.9971355 0.0000000 -0.1422869 0.0000000 2.9662108 -------------------------- Born effective charges -------------------------- 1 K 1.0132189 0.0166398 -0.2551003 -0.1043030 1.3793841 -0.1450382 -0.2163697 -0.0415902 1.3601905 2 K 1.3637520 0.0084972 0.1216881 0.0894895 1.2015421 -0.1826191 0.1336370 -0.0498609 1.3051379 3 K 1.3637520 0.0084972 0.1216881 0.0894895 1.2015421 -0.1826191 0.1336370 -0.0498609 1.3051379 4 K 1.3637520 -0.0084972 0.1216881 -0.0894895 1.2015421 0.1826191 0.1336370 0.0498609 1.3051379 5 K 1.0132189 -0.0166398 -0.2551003 0.1043030 1.3793841 0.1450382 -0.2163697 0.0415902 1.3601905 6 K 1.3637520 -0.0084972 0.1216881 -0.0894895 1.2015421 0.1826191 0.1336370 0.0498609 1.3051379 7 Np 5.0092715 -0.1924792 -0.5769406 -0.3926972 4.3402991 0.0125263 -0.4445212 0.3048109 3.9148164 8 Np 5.0092715 0.1924792 -0.5769406 0.3926972 4.3402991 -0.0125263 -0.4445212 -0.3048109 3.9148164 9 H 0.2996771 -0.3543179 -0.1735235 -0.1292985 1.2099823 0.3772825 -0.1403233 0.7298817 0.4527331 10 H 1.7346370 -0.3962564 -0.5316941 -0.0745196 0.3381247 0.0399642 -0.4060440 0.1124494 0.4151620 11 H 0.2996771 0.3543179 -0.1735235 0.1292985 1.2099823 -0.3772825 -0.1403233 -0.7298817 0.4527331 12 H 0.2996771 -0.3543179 -0.1735235 -0.1292985 1.2099823 0.3772825 -0.1403233 0.7298817 0.4527331 13 H 1.7346370 0.3962564 -0.5316941 0.0745196 0.3381247 -0.0399642 -0.4060440 -0.1124494 0.4151620 14 H 1.0069100 -0.2354151 0.8062314 -0.0345559 0.2520080 0.0011288 0.3640825 -0.0998506 0.5340552 15 H 1.7346370 0.3962564 -0.5316941 0.0745196 0.3381247 -0.0399642 -0.4060440 -0.1124494 0.4151620 16 H 0.2996771 0.3543179 -0.1735235 0.1292985 1.2099823 -0.3772825 -0.1403233 -0.7298817 0.4527331 17 H 1.7346370 -0.3962564 -0.5316941 -0.0745196 0.3381247 0.0399642 -0.4060440 0.1124494 0.4151620 18 H 1.0069100 0.2354151 0.8062314 0.0345559 0.2520080 -0.0011288 0.3640825 0.0998506 0.5340552 19 H 1.0069100 -0.2354151 0.8062314 -0.0345559 0.2520080 0.0011288 0.3640825 -0.0998506 0.5340552 20 H 1.0069100 0.2354151 0.8062314 0.0345559 0.2520080 -0.0011288 0.3640825 0.0998506 0.5340552 21 O -0.8967096 -0.1985548 -0.0030287 0.0570110 -1.4828730 0.7981358 -0.1294982 0.8554684 -2.1751515 22 O -0.8967096 -0.1985548 -0.0030287 0.0570110 -1.4828730 0.7981358 -0.1294982 0.8554684 -2.1751515 23 O -3.2822693 0.5601125 0.5629685 0.6985845 -1.2717170 -0.3612665 0.6941439 -0.5153676 -1.2478869 24 O -1.0321314 -0.6623629 -0.2114978 -0.6696543 -2.1828743 -0.4525202 -0.1898121 -0.4708890 -0.8293794 25 O -0.8967096 0.1985548 -0.0030287 -0.0570110 -1.4828730 -0.7981358 -0.1294982 -0.8554684 -2.1751515 26 O -3.2822693 0.5601125 0.5629685 0.6985845 -1.2717170 -0.3612665 0.6941439 -0.5153676 -1.2478869 27 O -2.2051110 -0.3244126 -0.1551234 0.0193189 -0.9240345 0.0492388 0.0042596 0.0383961 -1.0921738 28 O -3.2822693 -0.5601125 0.5629685 -0.6985845 -1.2717170 0.3612665 0.6941439 0.5153676 -1.2478869 29 O -1.0321314 0.6623629 -0.2114978 0.6696543 -2.1828743 0.4525202 -0.1898121 0.4708890 -0.8293794 30 O -3.2822693 -0.5601125 0.5629685 -0.6985845 -1.2717170 0.3612665 0.6941439 0.5153676 -1.2478869 31 O -0.8967096 0.1985548 -0.0030287 -0.0570110 -1.4828730 -0.7981358 -0.1294982 -0.8554684 -2.1751515 32 O -1.0321314 -0.6623629 -0.2114978 -0.6696543 -2.1828743 -0.4525202 -0.1898121 -0.4708890 -0.8293794 33 O -2.2051110 -0.3244126 -0.1551234 0.0193189 -0.9240345 0.0492388 0.0042596 0.0383961 -1.0921738 34 O -1.0321314 0.6623629 -0.2114978 0.6696543 -2.1828743 0.4525202 -0.1898121 0.4708890 -0.8293794 35 O -2.2051110 0.3244126 -0.1551234 -0.0193189 -0.9240345 -0.0492388 0.0042596 -0.0383961 -1.0921738 36 O -2.2051110 0.3244126 -0.1551234 -0.0193189 -0.9240345 -0.0492388 0.0042596 -0.0383961 -1.0921738 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000552 (yyy) -0.00000552 (yyy) -0.00000552 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Np is not in the list of isotope databese (not implemented). Use --mass_variances option. -------------------------[time 2026-01-08 13:39:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|