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 09:44:44 95.849449 46.293853 BFGS: 1 09:44:44 89.262676 41.211339 BFGS: 2 09:44:44 84.340127 38.428745 BFGS: 3 09:44:44 79.495978 35.680834 BFGS: 4 09:44:44 75.052148 33.197331 BFGS: 5 09:44:44 70.969641 30.951135 BFGS: 6 09:44:44 67.180532 28.897902 BFGS: 7 09:44:44 63.649249 27.001277 BFGS: 8 09:44:44 60.347899 25.288458 BFGS: 9 09:44:44 57.240546 23.711513 BFGS: 10 09:44:44 54.317253 22.277988 BFGS: 11 09:44:44 51.562858 20.946179 BFGS: 12 09:44:44 48.967678 19.708530 BFGS: 13 09:44:44 46.519360 18.586219 BFGS: 14 09:44:44 44.201003 17.531352 BFGS: 15 09:44:44 42.004932 16.539222 BFGS: 16 09:44:44 39.923967 15.605085 BFGS: 17 09:44:44 37.948364 14.738161 BFGS: 18 09:44:44 36.077295 13.956724 BFGS: 19 09:44:44 34.308235 13.225885 BFGS: 20 09:44:44 32.633794 12.540263 BFGS: 21 09:44:44 31.047705 11.895525 BFGS: 22 09:44:44 29.543940 11.288034 BFGS: 23 09:44:44 28.117124 10.716883 BFGS: 24 09:44:44 26.762296 10.179112 BFGS: 25 09:44:44 25.474626 9.671174 BFGS: 26 09:44:44 24.250048 9.190234 BFGS: 27 09:44:44 23.085034 8.733942 BFGS: 28 09:44:44 21.976453 8.300297 BFGS: 29 09:44:44 20.921482 7.887562 BFGS: 30 09:44:44 19.917549 7.494204 BFGS: 31 09:44:44 18.962291 7.118856 BFGS: 32 09:44:44 18.053526 6.760287 BFGS: 33 09:44:44 17.189412 6.417456 BFGS: 34 09:44:44 16.370038 6.090142 BFGS: 35 09:44:44 15.592394 5.777346 BFGS: 36 09:44:44 14.855042 5.478284 BFGS: 37 09:44:44 14.156150 5.192278 BFGS: 38 09:44:44 13.492673 4.958240 BFGS: 39 09:44:44 12.858144 4.737002 BFGS: 40 09:44:44 12.251208 4.524640 BFGS: 41 09:44:44 11.670860 4.320637 BFGS: 42 09:44:44 11.116149 4.124518 BFGS: 43 09:44:44 10.586179 3.935844 BFGS: 44 09:44:44 10.080106 3.754210 BFGS: 45 09:44:44 9.597129 3.579240 BFGS: 46 09:44:44 9.136490 3.410587 BFGS: 47 09:44:44 8.697472 3.247925 BFGS: 48 09:44:44 8.279392 3.090954 BFGS: 49 09:44:44 7.881605 2.939389 BFGS: 50 09:44:44 7.503398 2.792970 BFGS: 51 09:44:44 7.143935 2.651769 BFGS: 52 09:44:44 6.803597 2.516057 BFGS: 53 09:44:44 6.481585 2.385534 BFGS: 54 09:44:44 6.177144 2.259924 BFGS: 55 09:44:44 5.889560 2.138971 BFGS: 56 09:44:44 5.618158 2.022439 BFGS: 57 09:44:44 5.362296 1.910109 BFGS: 58 09:44:44 5.119953 1.818776 BFGS: 59 09:44:44 4.887422 1.735931 BFGS: 60 09:44:44 4.664164 1.656325 BFGS: 61 09:44:44 4.449795 1.579756 BFGS: 62 09:44:44 4.243954 1.518348 BFGS: 63 09:44:44 4.046307 1.469448 BFGS: 64 09:44:44 3.856537 1.422219 BFGS: 65 09:44:44 3.674351 1.376571 BFGS: 66 09:44:44 3.499468 1.332420 BFGS: 67 09:44:44 3.331627 1.289687 BFGS: 68 09:44:44 3.170579 1.248298 BFGS: 69 09:44:44 3.016087 1.208187 BFGS: 70 09:44:44 2.867930 1.169290 BFGS: 71 09:44:44 2.725894 1.131548 BFGS: 72 09:44:44 2.589776 1.094906 BFGS: 73 09:44:44 2.459267 1.059312 BFGS: 74 09:44:44 2.333543 1.024652 BFGS: 75 09:44:44 2.212318 0.990840 BFGS: 76 09:44:44 2.095465 0.957840 BFGS: 77 09:44:44 1.982864 0.925620 BFGS: 78 09:44:44 1.874398 0.894150 BFGS: 79 09:44:44 1.769957 0.863402 BFGS: 80 09:44:44 1.669435 0.833348 BFGS: 81 09:44:44 1.572729 0.803963 BFGS: 82 09:44:45 1.479742 0.775224 BFGS: 83 09:44:45 1.390380 0.747106 BFGS: 84 09:44:45 1.304553 0.719590 BFGS: 85 09:44:45 1.222174 0.692655 BFGS: 86 09:44:45 1.143158 0.666281 BFGS: 87 09:44:45 1.067425 0.640450 BFGS: 88 09:44:45 0.994897 0.615145 BFGS: 89 09:44:45 0.925498 0.590350 BFGS: 90 09:44:45 0.859156 0.566049 BFGS: 91 09:44:45 0.795800 0.542227 BFGS: 92 09:44:45 0.735362 0.518869 BFGS: 93 09:44:45 0.677776 0.495963 BFGS: 94 09:44:45 0.622978 0.473496 BFGS: 95 09:44:45 0.570905 0.451455 BFGS: 96 09:44:45 0.521498 0.429828 BFGS: 97 09:44:45 0.474699 0.408604 BFGS: 98 09:44:45 0.430449 0.387773 BFGS: 99 09:44:45 0.388695 0.367324 BFGS: 100 09:44:45 0.349383 0.347247 BFGS: 101 09:44:45 0.312461 0.327533 BFGS: 102 09:44:45 0.277877 0.308173 BFGS: 103 09:44:45 0.245582 0.289158 BFGS: 104 09:44:45 0.215529 0.270479 BFGS: 105 09:44:45 0.187670 0.252128 BFGS: 106 09:44:45 0.161960 0.234098 BFGS: 107 09:44:45 0.138353 0.216381 BFGS: 108 09:44:45 0.116807 0.198970 BFGS: 109 09:44:45 0.097278 0.181858 BFGS: 110 09:44:45 0.079724 0.165037 BFGS: 111 09:44:45 0.064104 0.148503 BFGS: 112 09:44:45 0.050377 0.132247 BFGS: 113 09:44:45 0.038505 0.116264 BFGS: 114 09:44:45 0.028445 0.100549 BFGS: 115 09:44:45 0.020160 0.085095 BFGS: 116 09:44:45 0.013608 0.069896 BFGS: 117 09:44:45 0.008671 0.054947 BFGS: 118 09:44:45 0.004934 0.040243 BFGS: 119 09:44:45 0.002327 0.035149 BFGS: 120 09:44:45 0.000821 0.032591 BFGS: 121 09:44:45 0.000156 0.014214 BFGS: 122 09:44:45 0.000000 0.000178 BFGS: 123 09:44:45 0.000000 0.000001 BFGS: 124 09:44:45 -0.000000 0.000000 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.