element(s): ['P'] AFLOW prototype label: A_oI4_74_e Parameter names: ['a', 'b/a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0446', '0.67773461', '0.7362328', '0.20058005'] model name: Sim_LAMMPS_Vashishta_BranicioRinoGan_2009_InP__SM_090647175366_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['P'] representative atom coordinates = [[0. 0.25 0.54941995]] spacegroup = 74 cell = [[3.4189, 0, 0], [0, 5.0446, 0], [0, 0, 3.714]] ========================================= Step Time Energy fmax BFGS: 0 16:57:39 95.849449 46.2939 BFGS: 1 16:57:39 89.262676 41.2113 BFGS: 2 16:57:39 84.340127 38.4287 BFGS: 3 16:57:39 79.495978 35.6808 BFGS: 4 16:57:39 75.052148 33.1973 BFGS: 5 16:57:39 70.969641 30.9511 BFGS: 6 16:57:39 67.180532 28.8979 BFGS: 7 16:57:39 63.649249 27.0013 BFGS: 8 16:57:39 60.347899 25.2885 BFGS: 9 16:57:39 57.240546 23.7115 BFGS: 10 16:57:39 54.317253 22.2780 BFGS: 11 16:57:39 51.562858 20.9462 BFGS: 12 16:57:39 48.967678 19.7085 BFGS: 13 16:57:39 46.519360 18.5862 BFGS: 14 16:57:39 44.201003 17.5314 BFGS: 15 16:57:39 42.004932 16.5392 BFGS: 16 16:57:39 39.923967 15.6051 BFGS: 17 16:57:39 37.948364 14.7382 BFGS: 18 16:57:39 36.077295 13.9567 BFGS: 19 16:57:39 34.308235 13.2259 BFGS: 20 16:57:39 32.633794 12.5403 BFGS: 21 16:57:39 31.047705 11.8955 BFGS: 22 16:57:39 29.543940 11.2880 BFGS: 23 16:57:39 28.117124 10.7169 BFGS: 24 16:57:39 26.762296 10.1791 BFGS: 25 16:57:39 25.474626 9.6712 BFGS: 26 16:57:39 24.250048 9.1902 BFGS: 27 16:57:39 23.085034 8.7339 BFGS: 28 16:57:39 21.976453 8.3003 BFGS: 29 16:57:39 20.921482 7.8876 BFGS: 30 16:57:39 19.917549 7.4942 BFGS: 31 16:57:39 18.962291 7.1189 BFGS: 32 16:57:39 18.053526 6.7603 BFGS: 33 16:57:39 17.189412 6.4175 BFGS: 34 16:57:39 16.370038 6.0901 BFGS: 35 16:57:39 15.592394 5.7773 BFGS: 36 16:57:39 14.855042 5.4783 BFGS: 37 16:57:39 14.156150 5.1923 BFGS: 38 16:57:39 13.492673 4.9582 BFGS: 39 16:57:39 12.858144 4.7370 BFGS: 40 16:57:39 12.251208 4.5246 BFGS: 41 16:57:39 11.670860 4.3206 BFGS: 42 16:57:39 11.116149 4.1245 BFGS: 43 16:57:39 10.586179 3.9358 BFGS: 44 16:57:39 10.080106 3.7542 BFGS: 45 16:57:39 9.597129 3.5792 BFGS: 46 16:57:39 9.136490 3.4106 BFGS: 47 16:57:39 8.697472 3.2479 BFGS: 48 16:57:39 8.279392 3.0910 BFGS: 49 16:57:39 7.881605 2.9394 BFGS: 50 16:57:39 7.503398 2.7930 BFGS: 51 16:57:39 7.143935 2.6518 BFGS: 52 16:57:39 6.803597 2.5161 BFGS: 53 16:57:39 6.481585 2.3855 BFGS: 54 16:57:39 6.177144 2.2599 BFGS: 55 16:57:39 5.889560 2.1390 BFGS: 56 16:57:39 5.618158 2.0224 BFGS: 57 16:57:39 5.362296 1.9101 BFGS: 58 16:57:39 5.119953 1.8188 BFGS: 59 16:57:39 4.887422 1.7359 BFGS: 60 16:57:39 4.664164 1.6563 BFGS: 61 16:57:39 4.449795 1.5798 BFGS: 62 16:57:39 4.243954 1.5183 BFGS: 63 16:57:39 4.046307 1.4694 BFGS: 64 16:57:39 3.856537 1.4222 BFGS: 65 16:57:39 3.674351 1.3766 BFGS: 66 16:57:39 3.499468 1.3324 BFGS: 67 16:57:39 3.331627 1.2897 BFGS: 68 16:57:39 3.170579 1.2483 BFGS: 69 16:57:39 3.016087 1.2082 BFGS: 70 16:57:39 2.867930 1.1693 BFGS: 71 16:57:39 2.725894 1.1315 BFGS: 72 16:57:39 2.589776 1.0949 BFGS: 73 16:57:39 2.459267 1.0593 BFGS: 74 16:57:39 2.333543 1.0247 BFGS: 75 16:57:39 2.212318 0.9908 BFGS: 76 16:57:39 2.095465 0.9578 BFGS: 77 16:57:39 1.982864 0.9256 BFGS: 78 16:57:39 1.874398 0.8942 BFGS: 79 16:57:39 1.769957 0.8634 BFGS: 80 16:57:39 1.669435 0.8333 BFGS: 81 16:57:39 1.572729 0.8040 BFGS: 82 16:57:39 1.479742 0.7752 BFGS: 83 16:57:39 1.390380 0.7471 BFGS: 84 16:57:39 1.304553 0.7196 BFGS: 85 16:57:39 1.222174 0.6927 BFGS: 86 16:57:39 1.143158 0.6663 BFGS: 87 16:57:39 1.067425 0.6405 BFGS: 88 16:57:39 0.994897 0.6151 BFGS: 89 16:57:39 0.925498 0.5904 BFGS: 90 16:57:39 0.859156 0.5660 BFGS: 91 16:57:39 0.795800 0.5422 BFGS: 92 16:57:39 0.735362 0.5189 BFGS: 93 16:57:39 0.677776 0.4960 BFGS: 94 16:57:39 0.622978 0.4735 BFGS: 95 16:57:39 0.570905 0.4515 BFGS: 96 16:57:39 0.521498 0.4298 BFGS: 97 16:57:39 0.474699 0.4086 BFGS: 98 16:57:39 0.430449 0.3878 BFGS: 99 16:57:39 0.388695 0.3673 BFGS: 100 16:57:39 0.349383 0.3472 BFGS: 101 16:57:39 0.312461 0.3275 BFGS: 102 16:57:39 0.277877 0.3082 BFGS: 103 16:57:39 0.245582 0.2892 BFGS: 104 16:57:39 0.215529 0.2705 BFGS: 105 16:57:39 0.187670 0.2521 BFGS: 106 16:57:39 0.161960 0.2341 BFGS: 107 16:57:39 0.138353 0.2164 BFGS: 108 16:57:39 0.116807 0.1990 BFGS: 109 16:57:39 0.097278 0.1819 BFGS: 110 16:57:40 0.079724 0.1650 BFGS: 111 16:57:40 0.064104 0.1485 BFGS: 112 16:57:40 0.050377 0.1322 BFGS: 113 16:57:40 0.038505 0.1163 BFGS: 114 16:57:40 0.028445 0.1005 BFGS: 115 16:57:40 0.020160 0.0851 BFGS: 116 16:57:40 0.013608 0.0699 BFGS: 117 16:57:40 0.008671 0.0549 BFGS: 118 16:57:40 0.004934 0.0402 BFGS: 119 16:57:40 0.002327 0.0351 BFGS: 120 16:57:40 0.000821 0.0326 BFGS: 121 16:57:40 0.000156 0.0142 BFGS: 122 16:57:40 0.000000 0.0002 BFGS: 123 16:57:40 0.000000 0.0000 BFGS: 124 16:57:40 -0.000000 0.0000 Minimization converged after 124 steps. Maximum force component: 2.709130602358425e-11 eV/Angstrom Maximum stress component: 2.8838278530093915e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P'] basis = [[5.41833101e-35 2.50000000e-01 4.98479045e-01] [6.80846328e-35 7.50000000e-01 5.01520955e-01] [5.00000000e-01 7.50000000e-01 9.98479045e-01] [5.00000000e-01 2.50000000e-01 1.52095458e-03]] cellpar = Cell([[7.60301807475509, -1.07127361631148e-34, 0.0], [-4.461346055141122e-34, 12.280733743945888, 0.0], [0.0, 0.0, 9.340907018998754]]) forces = [[ 0.0000000e+00 0.0000000e+00 2.7091306e-11] [ 0.0000000e+00 0.0000000e+00 -2.7091306e-11] [ 0.0000000e+00 0.0000000e+00 2.7091306e-11] [ 0.0000000e+00 0.0000000e+00 -2.7091306e-11]] stress = [-1.93403245e-13 -5.10477900e-82 -2.88382785e-13 0.00000000e+00 0.00000000e+00 -7.02595483e-48] energy per atom = -1.1102230246251565e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oI4_74_e, while relaxed is A_mC2_12_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.