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_001 ==== 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 09:41:57 -18.909894 1.472183 BFGS: 1 09:41:57 -19.085430 1.255460 BFGS: 2 09:41:57 -19.636531 1.232457 BFGS: 3 09:41:57 -20.060308 0.848319 BFGS: 4 09:41:57 -20.325312 0.979902 BFGS: 5 09:41:57 -20.503238 1.322503 BFGS: 6 09:41:57 -20.656210 1.578011 BFGS: 7 09:41:57 -20.812519 1.753449 BFGS: 8 09:41:57 -20.958254 1.853420 BFGS: 9 09:41:57 -21.066131 2.382632 BFGS: 10 09:41:57 -21.182091 2.485486 BFGS: 11 09:41:57 -21.304410 2.521110 BFGS: 12 09:41:57 -21.428798 2.527674 BFGS: 13 09:41:57 -21.554498 2.512561 BFGS: 14 09:41:57 -21.681328 2.478070 BFGS: 15 09:41:57 -21.809383 2.424326 BFGS: 16 09:41:58 -21.939377 2.349160 BFGS: 17 09:41:58 -22.073507 2.246283 BFGS: 18 09:41:58 -22.216879 2.101461 BFGS: 19 09:41:58 -22.372813 1.901203 BFGS: 20 09:41:58 -22.499447 1.706909 BFGS: 21 09:41:58 -22.625088 1.571242 BFGS: 22 09:41:58 -22.748421 1.595387 BFGS: 23 09:41:58 -22.869318 1.604412 BFGS: 24 09:41:58 -22.987589 1.597220 BFGS: 25 09:41:58 -23.102968 1.572344 BFGS: 26 09:41:58 -23.215103 1.527640 BFGS: 27 09:41:58 -23.323557 1.459745 BFGS: 28 09:41:58 -23.422514 1.368705 BFGS: 29 09:41:58 -23.508817 1.279243 BFGS: 30 09:41:58 -23.584676 1.243820 BFGS: 31 09:41:58 -23.652299 1.204357 BFGS: 32 09:41:58 -23.713874 1.161072 BFGS: 33 09:41:58 -23.771902 1.114391 BFGS: 34 09:41:58 -23.829488 1.064651 BFGS: 35 09:41:58 -23.885933 1.016583 BFGS: 36 09:41:58 -23.937835 0.978028 BFGS: 37 09:41:58 -23.987905 0.948542 BFGS: 38 09:41:58 -24.037081 0.925848 BFGS: 39 09:41:58 -24.085499 0.906774 BFGS: 40 09:41:58 -24.133079 0.888208 BFGS: 41 09:41:58 -24.179749 0.954118 BFGS: 42 09:41:58 -24.225480 1.009757 BFGS: 43 09:41:58 -24.270329 1.042633 BFGS: 44 09:41:58 -24.314535 1.053747 BFGS: 45 09:41:58 -24.358751 1.041612 BFGS: 46 09:41:58 -24.404746 1.000200 BFGS: 47 09:41:58 -24.458544 0.964105 BFGS: 48 09:41:58 -24.533091 0.883340 BFGS: 49 09:41:58 -24.600005 0.770882 BFGS: 50 09:41:58 -24.652432 0.633301 BFGS: 51 09:41:58 -24.694095 0.465357 BFGS: 52 09:41:58 -24.726623 0.314312 BFGS: 53 09:41:58 -24.750660 0.245049 BFGS: 54 09:41:58 -24.767498 0.214385 BFGS: 55 09:41:58 -24.779255 0.336630 BFGS: 56 09:41:58 -24.786460 0.389421 BFGS: 57 09:41:58 -24.793229 0.361636 BFGS: 58 09:41:58 -24.799706 0.298744 BFGS: 59 09:41:58 -24.807523 0.216254 BFGS: 60 09:41:58 -24.813215 0.167395 BFGS: 61 09:41:58 -24.817300 0.162072 BFGS: 62 09:41:58 -24.820041 0.161706 BFGS: 63 09:41:58 -24.821604 0.107279 BFGS: 64 09:41:58 -24.822064 0.057651 BFGS: 65 09:41:58 -24.822196 0.037949 BFGS: 66 09:41:58 -24.822272 0.036171 BFGS: 67 09:41:58 -24.822298 0.034682 BFGS: 68 09:41:58 -24.822540 0.005958 BFGS: 69 09:41:58 -24.822550 0.002141 BFGS: 70 09:41:58 -24.822551 0.000129 BFGS: 71 09:41:58 -24.822551 0.000033 BFGS: 72 09:41:58 -24.822551 0.000006 BFGS: 73 09:41:58 -24.822551 0.000001 BFGS: 74 09:41:58 -24.822551 0.000000 BFGS: 75 09:41:59 -24.822551 0.000000 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