element(s): ['P'] AFLOW prototype label: A_oC8_64_f Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.3066', '3.400502', '1.377185', '0.90570471', '0.086509741'] model name: EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['P'] representative atom coordinates = [[0. 0.90570471 0.08650974]] spacegroup = 64 cell = [[3.3066, 0, 0], [0, 11.2441, 0], [0, 0, 4.5538]] ========================================= Step Time Energy fmax BFGS: 0 09:41:44 12.501906 8.858516 BFGS: 1 09:41:44 8.359410 8.243389 BFGS: 2 09:41:44 4.615210 7.572626 BFGS: 3 09:41:44 1.258544 6.803498 BFGS: 4 09:41:44 -1.704486 5.969521 BFGS: 5 09:41:44 -4.281464 5.116533 BFGS: 6 09:41:44 -6.486451 4.255416 BFGS: 7 09:41:44 -8.148320 3.756539 BFGS: 8 09:41:44 -9.378853 3.463553 BFGS: 9 09:41:44 -10.288273 3.207345 BFGS: 10 09:41:44 -10.964668 2.979707 BFGS: 11 09:41:44 -11.474131 2.772912 BFGS: 12 09:41:44 -11.864250 2.581005 BFGS: 13 09:41:44 -12.168445 2.399598 BFGS: 14 09:41:44 -12.409893 2.225694 BFGS: 15 09:41:44 -12.604812 2.059057 BFGS: 16 09:41:44 -12.764828 1.898640 BFGS: 17 09:41:44 -12.898064 1.743249 BFGS: 18 09:41:44 -13.010206 1.592070 BFGS: 19 09:41:44 -13.105280 1.444562 BFGS: 20 09:41:44 -13.186178 1.300378 BFGS: 21 09:41:44 -13.255018 1.159319 BFGS: 22 09:41:44 -13.313381 1.021288 BFGS: 23 09:41:44 -13.362478 0.886274 BFGS: 24 09:41:44 -13.403267 0.754331 BFGS: 25 09:41:44 -13.436538 0.625565 BFGS: 26 09:41:44 -13.462979 0.500139 BFGS: 27 09:41:45 -13.483247 0.378268 BFGS: 28 09:41:45 -13.498061 0.260240 BFGS: 29 09:41:45 -13.508414 0.183030 BFGS: 30 09:41:45 -13.515216 0.249078 BFGS: 31 09:41:45 -13.521804 0.291429 BFGS: 32 09:41:45 -13.529840 0.311220 BFGS: 33 09:41:45 -13.534886 0.290048 BFGS: 34 09:41:45 -13.539467 0.249808 BFGS: 35 09:41:45 -13.546151 0.193363 BFGS: 36 09:41:45 -13.556327 0.186598 BFGS: 37 09:41:45 -13.567023 0.156776 BFGS: 38 09:41:45 -13.573748 0.168515 BFGS: 39 09:41:45 -13.578190 0.186102 BFGS: 40 09:41:45 -13.580435 0.185717 BFGS: 41 09:41:45 -13.581908 0.177762 BFGS: 42 09:41:45 -13.585443 0.154860 BFGS: 43 09:41:45 -13.588950 0.130360 BFGS: 44 09:41:45 -13.591953 0.107377 BFGS: 45 09:41:45 -13.593972 0.090089 BFGS: 46 09:41:45 -13.595773 0.069993 BFGS: 47 09:41:45 -13.597460 0.055718 BFGS: 48 09:41:45 -13.598494 0.026764 BFGS: 49 09:41:45 -13.598723 0.004968 BFGS: 50 09:41:45 -13.598738 0.001013 BFGS: 51 09:41:45 -13.598738 0.000079 BFGS: 52 09:41:45 -13.598738 0.000008 BFGS: 53 09:41:45 -13.598738 0.000002 BFGS: 54 09:41:45 -13.598738 0.000000 BFGS: 55 09:41:45 -13.598738 0.000000 Minimization converged after 55 steps. Maximum force component: 7.855677759437466e-09 eV/Angstrom Maximum stress component: 3.092277386235468e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[2.10178390e-35 8.66632038e-01 1.00000000e+00] [0.00000000e+00 6.33367962e-01 5.00000000e-01] [0.00000000e+00 3.66632038e-01 5.00000000e-01] [0.00000000e+00 1.33367962e-01 7.44708739e-11] [5.00000000e-01 3.66632038e-01 1.00000000e+00] [5.00000000e-01 1.33367962e-01 5.00000000e-01] [5.00000000e-01 8.66632038e-01 5.00000000e-01] [5.00000000e-01 6.33367962e-01 7.44708739e-11]] cellpar = Cell([[3.3787662075300986, 1.0449381819383399e-36, 0.0], [1.9645890778344717e-35, 11.767902205215341, 0.0], [0.0, 0.0, 5.519864078688658]]) forces = [[ 8.45944712e-33 7.85567776e-09 3.48257604e-09] [ 5.20581361e-33 -7.85567776e-09 3.48257604e-09] [ 6.18190366e-33 7.85567776e-09 -3.48257604e-09] [ 5.20581361e-33 -7.85567776e-09 -3.48257604e-09] [ 1.04116272e-32 7.85567776e-09 3.48257604e-09] [ 5.20581361e-33 -7.85567776e-09 3.48257604e-09] [ 3.90436021e-33 7.85567776e-09 -3.48257604e-09] [ 5.20581361e-33 -7.85567776e-09 -3.48257604e-09]] stress = [-3.09227739e-10 -1.12507251e-10 -1.82522323e-10 0.00000000e+00 0.00000000e+00 -1.55000561e-34] energy per atom = -1.6998422819233003 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_64_f, while relaxed is A_oF8_69_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.