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_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_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 16:08:49 -1.985382 17.062489 BFGS: 1 16:08:49 -7.182905 35.669594 BFGS: 2 16:08:49 -9.019667 5.852008 BFGS: 3 16:08:49 -9.073902 3.077257 BFGS: 4 16:08:49 -9.104816 3.007149 BFGS: 5 16:08:49 -8.940234 11.960914 BFGS: 6 16:08:49 -9.196239 3.087931 BFGS: 7 16:08:49 -9.239112 2.127461 BFGS: 8 16:08:49 -9.318085 2.932088 BFGS: 9 16:08:49 -9.397959 3.147097 BFGS: 10 16:08:49 -9.486274 2.928599 BFGS: 11 16:08:49 -9.604916 1.610043 BFGS: 12 16:08:50 -9.409245 11.558739 BFGS: 13 16:08:50 -9.618644 1.703605 BFGS: 14 16:08:50 -9.624661 1.742444 BFGS: 15 16:08:50 -9.668161 1.811436 BFGS: 16 16:08:50 -9.706746 2.016655 BFGS: 17 16:08:50 -9.715846 2.614821 BFGS: 18 16:08:50 -9.720808 1.972565 BFGS: 19 16:08:50 -9.725248 2.791845 BFGS: 20 16:08:50 -9.726183 1.243734 BFGS: 21 16:08:50 -9.728256 1.053843 BFGS: 22 16:08:50 -9.742851 1.467331 BFGS: 23 16:08:50 -9.751040 4.054907 BFGS: 24 16:08:50 -9.769635 3.671780 BFGS: 25 16:08:50 -9.798885 2.952722 BFGS: 26 16:08:50 -9.822517 1.628480 BFGS: 27 16:08:50 -9.892634 0.970527 BFGS: 28 16:08:50 -9.937240 0.476912 BFGS: 29 16:08:50 -9.979418 0.823389 BFGS: 30 16:08:50 -10.022604 1.134840 BFGS: 31 16:08:50 -10.069785 1.379818 BFGS: 32 16:08:50 -10.131296 1.556631 BFGS: 33 16:08:50 -10.205246 1.676622 BFGS: 34 16:08:50 -10.295321 1.737401 BFGS: 35 16:08:50 -10.394388 2.040595 BFGS: 36 16:08:50 -10.502977 2.336103 BFGS: 37 16:08:50 -10.621275 2.596958 BFGS: 38 16:08:50 -10.748899 2.810597 BFGS: 39 16:08:50 -10.884773 2.965662 BFGS: 40 16:08:50 -11.027155 3.053608 BFGS: 41 16:08:50 -11.173827 3.070022 BFGS: 42 16:08:50 -11.322371 3.015250 BFGS: 43 16:08:50 -11.471101 2.898123 BFGS: 44 16:08:50 -11.617889 2.725121 BFGS: 45 16:08:50 -11.760847 2.502715 BFGS: 46 16:08:50 -11.898278 2.235751 BFGS: 47 16:08:50 -12.028549 1.927648 BFGS: 48 16:08:50 -12.150016 1.583848 BFGS: 49 16:08:50 -12.260992 1.217442 BFGS: 50 16:08:50 -12.354606 0.873867 BFGS: 51 16:08:50 -12.428491 0.715170 BFGS: 52 16:08:50 -12.486112 0.692118 BFGS: 53 16:08:50 -12.529489 0.705398 BFGS: 54 16:08:50 -12.559436 0.723493 BFGS: 55 16:08:50 -12.576045 0.873153 BFGS: 56 16:08:50 -12.579866 0.963160 BFGS: 57 16:08:50 -12.580414 0.955760 BFGS: 58 16:08:50 -12.589694 0.814333 BFGS: 59 16:08:50 -12.596820 0.767856 BFGS: 60 16:08:50 -12.603345 0.571490 BFGS: 61 16:08:50 -12.604451 0.480276 BFGS: 62 16:08:50 -12.604980 0.431819 BFGS: 63 16:08:50 -12.605827 0.367874 BFGS: 64 16:08:50 -12.607667 0.247836 BFGS: 65 16:08:50 -12.610552 0.215914 BFGS: 66 16:08:50 -12.619181 0.499474 BFGS: 67 16:08:50 -12.613701 0.905398 BFGS: 68 16:08:50 -12.621946 0.401065 BFGS: 69 16:08:50 -12.623244 0.300352 BFGS: 70 16:08:50 -12.625367 0.045237 BFGS: 71 16:08:50 -12.625435 0.015763 BFGS: 72 16:08:50 -12.625448 0.001733 BFGS: 73 16:08:50 -12.625448 0.000664 BFGS: 74 16:08:50 -12.625448 0.000032 BFGS: 75 16:08:50 -12.625448 0.000002 BFGS: 76 16:08:50 -12.625448 0.000000 BFGS: 77 16:08:50 -12.625448 0.000000 Minimization converged after 77 steps. Maximum force component: 3.260283828796735e-10 eV/Angstrom Maximum stress component: 4.692454992973816e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P'] basis = [[0. 0.25 0.625] [0. 0.75 0.375] [0.5 0.75 0.125] [0.5 0.25 0.875]] cellpar = Cell([[3.7983254036712855, -1.3409826100929932e-35, 0.0], [5.464669927376154e-35, 3.798325403732239, 0.0], [0.0, 0.0, 5.3716433002213755]]) forces = [[ 4.68179753e-32 -1.65288868e-67 -3.26028383e-10] [ 0.00000000e+00 0.00000000e+00 3.26028383e-10] [ 2.34089876e-32 -8.26444340e-68 -3.26028383e-10] [ 0.00000000e+00 0.00000000e+00 3.26028383e-10]] stress = [-4.69245499e-11 -1.78981911e-11 -3.24005868e-11 0.00000000e+00 0.00000000e+00 -1.06793824e-34] energy per atom = -3.1563620222041497 =============================================== 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_cF8_227_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.