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: MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002 ==== 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 16:42:33 -18.909894 1.4722 BFGS: 1 16:42:33 -19.085430 1.2555 BFGS: 2 16:42:33 -19.636531 1.2325 BFGS: 3 16:42:33 -20.060308 0.8483 BFGS: 4 16:42:33 -20.325312 0.9799 BFGS: 5 16:42:33 -20.503238 1.3225 BFGS: 6 16:42:33 -20.656210 1.5780 BFGS: 7 16:42:33 -20.812519 1.7534 BFGS: 8 16:42:33 -20.958254 1.8534 BFGS: 9 16:42:33 -21.066131 2.3826 BFGS: 10 16:42:33 -21.182091 2.4855 BFGS: 11 16:42:33 -21.304410 2.5211 BFGS: 12 16:42:33 -21.428798 2.5277 BFGS: 13 16:42:33 -21.554498 2.5126 BFGS: 14 16:42:33 -21.681328 2.4781 BFGS: 15 16:42:33 -21.809383 2.4243 BFGS: 16 16:42:33 -21.939377 2.3492 BFGS: 17 16:42:33 -22.073507 2.2463 BFGS: 18 16:42:33 -22.216879 2.1015 BFGS: 19 16:42:33 -22.372813 1.9012 BFGS: 20 16:42:33 -22.499447 1.7069 BFGS: 21 16:42:33 -22.625088 1.5712 BFGS: 22 16:42:33 -22.748421 1.5954 BFGS: 23 16:42:33 -22.869318 1.6044 BFGS: 24 16:42:33 -22.987589 1.5972 BFGS: 25 16:42:33 -23.102968 1.5723 BFGS: 26 16:42:33 -23.215103 1.5276 BFGS: 27 16:42:33 -23.323557 1.4597 BFGS: 28 16:42:33 -23.422514 1.3687 BFGS: 29 16:42:33 -23.508817 1.2792 BFGS: 30 16:42:33 -23.584676 1.2438 BFGS: 31 16:42:33 -23.652299 1.2044 BFGS: 32 16:42:33 -23.713874 1.1611 BFGS: 33 16:42:33 -23.771902 1.1144 BFGS: 34 16:42:33 -23.829488 1.0647 BFGS: 35 16:42:33 -23.885933 1.0166 BFGS: 36 16:42:33 -23.937835 0.9780 BFGS: 37 16:42:33 -23.987905 0.9485 BFGS: 38 16:42:33 -24.037081 0.9258 BFGS: 39 16:42:33 -24.085499 0.9068 BFGS: 40 16:42:33 -24.133079 0.8882 BFGS: 41 16:42:33 -24.179749 0.9541 BFGS: 42 16:42:33 -24.225480 1.0098 BFGS: 43 16:42:33 -24.270329 1.0426 BFGS: 44 16:42:33 -24.314535 1.0537 BFGS: 45 16:42:33 -24.358751 1.0416 BFGS: 46 16:42:33 -24.404746 1.0002 BFGS: 47 16:42:33 -24.458544 0.9641 BFGS: 48 16:42:33 -24.533091 0.8833 BFGS: 49 16:42:33 -24.600005 0.7709 BFGS: 50 16:42:33 -24.652432 0.6333 BFGS: 51 16:42:33 -24.694095 0.4654 BFGS: 52 16:42:33 -24.726623 0.3143 BFGS: 53 16:42:33 -24.750660 0.2450 BFGS: 54 16:42:33 -24.767498 0.2144 BFGS: 55 16:42:33 -24.779255 0.3366 BFGS: 56 16:42:33 -24.786460 0.3894 BFGS: 57 16:42:33 -24.793229 0.3616 BFGS: 58 16:42:33 -24.799706 0.2987 BFGS: 59 16:42:33 -24.807523 0.2163 BFGS: 60 16:42:33 -24.813215 0.1674 BFGS: 61 16:42:33 -24.817300 0.1621 BFGS: 62 16:42:33 -24.820041 0.1617 BFGS: 63 16:42:33 -24.821604 0.1073 BFGS: 64 16:42:33 -24.822064 0.0577 BFGS: 65 16:42:33 -24.822196 0.0379 BFGS: 66 16:42:33 -24.822272 0.0362 BFGS: 67 16:42:33 -24.822298 0.0347 BFGS: 68 16:42:33 -24.822540 0.0060 BFGS: 69 16:42:33 -24.822550 0.0021 BFGS: 70 16:42:33 -24.822551 0.0001 BFGS: 71 16:42:33 -24.822551 0.0000 BFGS: 72 16:42:33 -24.822551 0.0000 BFGS: 73 16:42:33 -24.822551 0.0000 BFGS: 74 16:42:33 -24.822551 0.0000 BFGS: 75 16:42:33 -24.822551 0.0000 Minimization converged after 75 steps. Maximum force component: 1.2858915502496004e-09 eV/Angstrom Maximum stress component: 5.596731384907295e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[9.62979666e-35 8.65780998e-01 9.73324232e-01] [7.13711038e-35 6.34219002e-01 4.73324232e-01] [0.00000000e+00 3.65780998e-01 5.26675768e-01] [0.00000000e+00 1.34219002e-01 2.66757681e-02] [5.00000000e-01 3.65780998e-01 9.73324232e-01] [5.00000000e-01 1.34219002e-01 4.73324232e-01] [5.00000000e-01 8.65780998e-01 5.26675768e-01] [5.00000000e-01 6.34219002e-01 2.66757681e-02]] cellpar = Cell([[2.9673542579391907, 1.2055527980738943e-36, 0.0], [-4.444719919392641e-37, 9.267784668080383, 0.0], [0.0, 0.0, 4.161207567200845]]) forces = [[-9.14386627e-33 1.28589155e-09 -1.26662181e-09] [-2.74315988e-32 -1.28589155e-09 -1.26662181e-09] [ 2.28596657e-33 1.28589155e-09 1.26662181e-09] [-9.14386627e-33 -1.28589155e-09 1.26662181e-09] [-4.57193314e-33 1.28589155e-09 -1.26662181e-09] [ 1.82877325e-32 -1.28589155e-09 -1.26662181e-09] [ 2.85745821e-33 1.28589155e-09 1.26662181e-09] [-9.14386627e-33 -1.28589155e-09 1.26662181e-09]] stress = [-8.50183607e-12 -5.59673138e-11 4.69050956e-11 0.00000000e+00 0.00000000e+00 2.57750568e-47] energy per atom = -3.1028189180734316 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0