element(s): ['Ta'] AFLOW prototype label: A_tP30_113_c3e2f Parameter names: ['a', 'c/a', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3528', '0.51983038', '0.75590665', '0.81918076', '0.0019325101', '0.60433572', '0.7425695', '0.18110722', '0.50064399', '0.034732876', '0.12881391', '0.25592648', '0.7613723', '0.067468763', '0.24430815'] model name: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0.5 0.75590665] [0.81918076 0.31918076 0.00193251] [0.60433572 0.10433572 0.7425695 ] [0.18110722 0.68110722 0.50064399] [0.03473288 0.12881391 0.25592648] [0.7613723 0.06746876 0.24430815]] spacegroup = 113 cell = [[10.3528, 0, 0], [0, 10.3528, 0], [0, 0, 5.3817]] ========================================= Step Time Energy fmax BFGS: 0 17:42:47 -230.003589 7.4108 BFGS: 1 17:42:47 -231.274757 9.7403 BFGS: 2 17:42:47 -233.523979 3.7494 BFGS: 3 17:42:47 -232.391645 11.6028 BFGS: 4 17:42:47 -233.918384 1.4839 BFGS: 5 17:42:47 -233.932870 3.8389 BFGS: 6 17:42:47 -234.126629 0.7604 BFGS: 7 17:42:47 -234.152335 0.9801 BFGS: 8 17:42:47 -234.206813 0.5869 BFGS: 9 17:42:47 -234.531549 2.8331 BFGS: 10 17:42:47 -234.971094 2.6915 BFGS: 11 17:42:47 -235.151988 4.8318 BFGS: 12 17:42:47 -234.921553 6.9760 BFGS: 13 17:42:47 -235.440704 1.4127 BFGS: 14 17:42:47 -235.511571 2.0121 BFGS: 15 17:42:47 -235.600320 0.5790 BFGS: 16 17:42:47 -235.670305 0.4860 BFGS: 17 17:42:47 -235.730439 0.4632 BFGS: 18 17:42:47 -235.774323 0.5078 BFGS: 19 17:42:47 -235.801802 0.2909 BFGS: 20 17:42:47 -235.812962 0.3437 BFGS: 21 17:42:47 -235.823167 0.2859 BFGS: 22 17:42:47 -235.832083 0.2658 BFGS: 23 17:42:47 -235.837534 0.1530 BFGS: 24 17:42:47 -235.839565 0.1262 BFGS: 25 17:42:47 -235.841131 0.1598 BFGS: 26 17:42:47 -235.842882 0.1253 BFGS: 27 17:42:47 -235.844056 0.0758 BFGS: 28 17:42:47 -235.844457 0.0341 BFGS: 29 17:42:47 -235.844579 0.0373 BFGS: 30 17:42:47 -235.844673 0.0324 BFGS: 31 17:42:47 -235.844761 0.0277 BFGS: 32 17:42:47 -235.844827 0.0277 BFGS: 33 17:42:47 -235.844887 0.0278 BFGS: 34 17:42:47 -235.844972 0.0310 BFGS: 35 17:42:47 -235.845088 0.0361 BFGS: 36 17:42:47 -235.845199 0.0294 BFGS: 37 17:42:47 -235.845262 0.0160 BFGS: 38 17:42:47 -235.845292 0.0155 BFGS: 39 17:42:47 -235.845314 0.0115 BFGS: 40 17:42:47 -235.845338 0.0105 BFGS: 41 17:42:47 -235.845358 0.0117 BFGS: 42 17:42:47 -235.845370 0.0099 BFGS: 43 17:42:47 -235.845375 0.0053 BFGS: 44 17:42:47 -235.845376 0.0016 BFGS: 45 17:42:47 -235.845376 0.0005 BFGS: 46 17:42:47 -235.845376 0.0001 BFGS: 47 17:42:47 -235.845376 0.0000 BFGS: 48 17:42:47 -235.845376 0.0000 BFGS: 49 17:42:47 -235.845376 0.0000 BFGS: 50 17:42:47 -235.845376 0.0000 Minimization converged after 50 steps. Maximum force component: 5.125573090524611e-09 eV/Angstrom Maximum stress component: 2.360456359958195e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0. 0.5 0.75428684] [0.5 0. 0.24571316] [0.81869782 0.31869782 0.9772604 ] [0.18130218 0.68130218 0.9772604 ] [0.31869782 0.18130218 0.0227396 ] [0.68130218 0.81869782 0.0227396 ] [0.60211032 0.10211032 0.75267355] [0.39788968 0.89788968 0.75267355] [0.10211032 0.39788968 0.24732645] [0.89788968 0.60211032 0.24732645] [0.19030819 0.69030819 0.47754678] [0.80969181 0.30969181 0.47754678] [0.69030819 0.80969181 0.52245322] [0.30969181 0.19030819 0.52245322] [0.03187671 0.13173178 0.24848509] [0.96812329 0.86826822 0.24848509] [0.13173178 0.96812329 0.75151491] [0.86826822 0.03187671 0.75151491] [0.46812329 0.63173178 0.75151491] [0.53187671 0.36826822 0.75151491] [0.36826822 0.46812329 0.24848509] [0.63173178 0.53187671 0.24848509] [0.76880916 0.0611711 0.24994763] [0.23119084 0.9388289 0.24994763] [0.0611711 0.23119084 0.75005237] [0.9388289 0.76880916 0.75005237] [0.73119084 0.5611711 0.75005237] [0.26880916 0.4388289 0.75005237] [0.4388289 0.73119084 0.24994763] [0.5611711 0.26880916 0.24994763]] cellpar = Cell([[10.17149112097692, -9.201972194600619e-35, 8.882983218023538e-36], [6.490720551882248e-35, 10.171491120976922, -3.97437284556927e-18], [-2.5933826148245086e-38, -2.0492472864963227e-18, 5.337969122288966]]) forces = [[-4.01194585e-30 -5.00291145e-28 1.31363079e-09] [-4.01194585e-30 5.00291145e-28 -1.31363079e-09] [ 3.89055228e-09 3.89055228e-09 1.58357823e-09] [-3.89055228e-09 -3.89055228e-09 1.58357823e-09] [ 3.89055228e-09 -3.89055228e-09 -1.58357823e-09] [-3.89055228e-09 3.89055228e-09 -1.58357823e-09] [-4.28624125e-09 -4.28624125e-09 3.48325909e-09] [ 4.28624125e-09 4.28624125e-09 3.48325909e-09] [-4.28624125e-09 4.28624125e-09 -3.48325909e-09] [ 4.28624125e-09 -4.28624125e-09 -3.48325909e-09] [-2.20868626e-09 -2.20868626e-09 -1.80806849e-09] [ 2.20868626e-09 2.20868626e-09 -1.80806849e-09] [-2.20868626e-09 2.20868626e-09 1.80806849e-09] [ 2.20868626e-09 -2.20868626e-09 1.80806849e-09] [-1.48929247e-09 1.59556389e-09 5.12557309e-09] [ 1.48929247e-09 -1.59556389e-09 5.12557309e-09] [ 1.59556389e-09 1.48929247e-09 -5.12557309e-09] [-1.59556389e-09 -1.48929247e-09 -5.12557309e-09] [ 1.48929247e-09 1.59556389e-09 -5.12557309e-09] [-1.48929247e-09 -1.59556389e-09 -5.12557309e-09] [-1.59556389e-09 1.48929247e-09 5.12557309e-09] [ 1.59556389e-09 -1.48929247e-09 5.12557309e-09] [-4.22701204e-10 -3.45915671e-10 4.95022894e-09] [ 4.22701204e-10 3.45915671e-10 4.95022894e-09] [-3.45915671e-10 4.22701204e-10 -4.95022894e-09] [ 3.45915671e-10 -4.22701204e-10 -4.95022894e-09] [ 4.22701204e-10 -3.45915671e-10 -4.95022894e-09] [-4.22701204e-10 3.45915671e-10 -4.95022894e-09] [ 3.45915671e-10 4.22701204e-10 4.95022894e-09] [-3.45915671e-10 -4.22701204e-10 4.95022894e-09]] stress = [-2.36045636e-11 -2.36045636e-11 -1.37310762e-11 3.00284783e-28 -9.63067795e-50 2.39808132e-62] energy per atom = -7.861512528791182 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0