element(s): ['H'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.7459', '2.7159561', '0.10828712'] Parameter values for parameter set 1: ['3.2905', '1.3015955', '0.1624874'] model name: Sim_LAMMPS_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.60828712]] spacegroup = 194 cell = [[3.7459, 0, 0], [-1.87295, 3.2440445600361, 0], [0, 0, 10.1737]] ========================================= Step Time Energy fmax BFGS: 0 15:28:15 -0.022301 0.0086 BFGS: 1 15:28:15 -0.022305 0.0086 BFGS: 2 15:28:15 -0.023676 0.0086 BFGS: 3 15:28:15 -0.024404 0.0076 BFGS: 4 15:28:15 -0.024358 0.0077 BFGS: 5 15:28:15 -0.024455 0.0065 BFGS: 6 15:28:15 -0.024458 0.0066 BFGS: 7 15:28:15 -0.024475 0.0069 BFGS: 8 15:28:15 -0.024515 0.0074 BFGS: 9 15:28:15 -0.024627 0.0083 BFGS: 10 15:28:16 -0.024959 0.0089 BFGS: 11 15:28:16 -0.025634 0.0098 BFGS: 12 15:28:16 -0.026252 0.0103 BFGS: 13 15:28:16 -0.026943 0.0108 BFGS: 14 15:28:16 -0.027614 0.0113 BFGS: 15 15:28:16 -0.028301 0.0117 BFGS: 16 15:28:16 -0.029047 0.0120 BFGS: 17 15:28:16 -0.029882 0.0123 BFGS: 18 15:28:16 -0.030811 0.0124 BFGS: 19 15:28:16 -0.031812 0.0124 BFGS: 20 15:28:16 -0.032856 0.0122 BFGS: 21 15:28:16 -0.033904 0.0117 BFGS: 22 15:28:16 -0.034922 0.0109 BFGS: 23 15:28:16 -0.035866 0.0098 BFGS: 24 15:28:16 -0.036684 0.0096 BFGS: 25 15:28:16 -0.036578 0.0103 BFGS: 26 15:28:16 -0.036827 0.0100 BFGS: 27 15:28:16 -0.036829 0.0100 BFGS: 28 15:28:16 -0.036835 0.0100 BFGS: 29 15:28:16 -0.036852 0.0100 BFGS: 30 15:28:16 -0.036896 0.0100 BFGS: 31 15:28:16 -0.037011 0.0099 BFGS: 32 15:28:16 -0.037304 0.0097 BFGS: 33 15:28:16 -0.037604 0.0095 BFGS: 34 15:28:16 -0.037897 0.0096 BFGS: 35 15:28:16 -0.038183 0.0099 BFGS: 36 15:28:16 -0.038461 0.0101 BFGS: 37 15:28:16 -0.038705 0.0096 BFGS: 38 15:28:16 -0.038943 0.0085 BFGS: 39 15:28:17 -0.039765 0.0089 BFGS: 40 15:28:17 -0.040346 0.0102 BFGS: 41 15:28:17 -0.040643 0.0071 BFGS: 42 15:28:17 -0.040758 0.0065 BFGS: 43 15:28:17 -0.040859 0.0078 BFGS: 44 15:28:17 -0.041697 0.0104 BFGS: 45 15:28:17 -0.042492 0.0113 BFGS: 46 15:28:17 -0.043292 0.0120 BFGS: 47 15:28:17 -0.044096 0.0127 BFGS: 48 15:28:17 -0.044906 0.0133 BFGS: 49 15:28:17 -0.045723 0.0139 BFGS: 50 15:28:17 -0.046548 0.0144 BFGS: 51 15:28:17 -0.098719 1.0960 BFGS: 52 15:28:17 -0.348780 2.7286 BFGS: 53 15:28:17 -0.691659 4.0253 BFGS: 54 15:28:17 -1.715765 6.1276 BFGS: 55 15:28:17 -1.900770 6.4583 BFGS: 56 15:28:17 -3.035397 7.2626 BFGS: 57 15:28:17 -4.345319 7.1621 BFGS: 58 15:28:17 -5.653876 6.1584 BFGS: 59 15:28:17 -6.767919 3.9104 BFGS: 60 15:28:17 -7.533457 3.1130 BFGS: 61 15:28:17 -8.170332 2.7709 BFGS: 62 15:28:17 -8.737119 1.9839 BFGS: 63 15:28:17 -9.046633 0.5539 BFGS: 64 15:28:17 -9.062642 0.2356 BFGS: 65 15:28:17 -9.065507 0.0318 BFGS: 66 15:28:18 -9.065573 0.0234 BFGS: 67 15:28:18 -9.065609 0.0206 BFGS: 68 15:28:18 -9.065616 0.0214 BFGS: 69 15:28:18 -9.065628 0.0230 BFGS: 70 15:28:18 -9.065637 0.0237 BFGS: 71 15:28:18 -9.065679 0.0258 BFGS: 72 15:28:18 -9.065770 0.0285 BFGS: 73 15:28:18 -9.066030 0.0326 BFGS: 74 15:28:18 -9.066642 0.0345 BFGS: 75 15:28:18 -9.067320 0.0307 BFGS: 76 15:28:18 -9.068050 0.0226 BFGS: 77 15:28:18 -9.068807 0.0214 BFGS: 78 15:28:18 -9.069572 0.0412 BFGS: 79 15:28:18 -9.070347 0.0640 BFGS: 80 15:28:18 -9.071169 0.0887 BFGS: 81 15:28:18 -9.072137 0.1133 BFGS: 82 15:28:18 -9.073423 0.1352 BFGS: 83 15:28:18 -9.075257 0.1510 BFGS: 84 15:28:18 -9.077774 0.1537 BFGS: 85 15:28:18 -9.079822 0.1379 BFGS: 86 15:28:18 -9.081436 0.1089 BFGS: 87 15:28:18 -9.082459 0.0712 BFGS: 88 15:28:18 -9.082805 0.0410 BFGS: 89 15:28:18 -9.083060 0.0241 BFGS: 90 15:28:18 -9.083506 0.0043 BFGS: 91 15:28:18 -9.083584 0.0037 BFGS: 92 15:28:19 -9.083590 0.0009 BFGS: 93 15:28:19 -9.083590 0.0011 BFGS: 94 15:28:19 -9.083590 0.0002 BFGS: 95 15:28:19 -9.083590 0.0000 BFGS: 96 15:28:19 -9.083590 0.0000 BFGS: 97 15:28:19 -9.083590 0.0000 BFGS: 98 15:28:19 -9.083590 0.0000 Minimization converged after 98 steps. Maximum force component: 7.145546121252076e-10 eV/Angstrom Maximum stress component: 2.4256357554525836e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.68437047] [0.66666666 0.33333334 0.18437047] [0.66666666 0.33333334 0.31562953] [0.33333333 0.66666667 0.81562953]] cellpar = Cell([[2.8605358283217104, -7.015256251757496e-17, 4.339950594849681e-28], [-1.4302679141608552, 2.477296695762161, 8.679901087127297e-28], [9.540679719862817e-28, 2.7541569671626223e-27, 5.680730554520089]]) forces = [[ 2.75339572e-34 -4.77456422e-34 -7.14554612e-10] [-8.26498749e-34 1.58690229e-34 -7.14554612e-10] [-2.75339572e-34 4.77456422e-34 7.14554612e-10] [ 9.19398682e-35 -1.58690229e-34 7.14554612e-10]] stress = [ 6.12090046e-15 6.12090046e-15 -2.42563576e-11 1.83674316e-35 4.16381381e-38 -2.20520162e-30] energy per atom = -2.2708975926061097 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H'] representative atom coordinates = [[0.33333333 0.66666667 0.6624874 ]] spacegroup = 194 cell = [[3.2905, 0, 0], [-1.64525, 2.8496565911527, 0], [0, 0, 4.2829]] ========================================= Step Time Energy fmax BFGS: 0 15:28:20 -9.053083 0.1745 BFGS: 1 15:28:20 -9.053980 0.0461 BFGS: 2 15:28:20 -9.054019 0.0473 BFGS: 3 15:28:20 -9.056179 0.1306 BFGS: 4 15:28:20 -9.057899 0.1926 BFGS: 5 15:28:20 -9.059607 0.2123 BFGS: 6 15:28:20 -9.061304 0.2030 BFGS: 7 15:28:20 -9.062879 0.1743 BFGS: 8 15:28:20 -9.064205 0.1361 BFGS: 9 15:28:20 -9.065211 0.0972 BFGS: 10 15:28:20 -9.065907 0.0630 BFGS: 11 15:28:20 -9.066337 0.0354 BFGS: 12 15:28:20 -9.066552 0.0139 BFGS: 13 15:28:20 -9.066596 0.0097 BFGS: 14 15:28:20 -9.066601 0.0098 BFGS: 15 15:28:20 -9.066611 0.0100 BFGS: 16 15:28:20 -9.066636 0.0128 BFGS: 17 15:28:20 -9.066700 0.0231 BFGS: 18 15:28:20 -9.066867 0.0370 BFGS: 19 15:28:20 -9.067103 0.0457 BFGS: 20 15:28:20 -9.067409 0.0510 BFGS: 21 15:28:20 -9.067773 0.0537 BFGS: 22 15:28:21 -9.068183 0.0543 BFGS: 23 15:28:21 -9.068628 0.0529 BFGS: 24 15:28:21 -9.069097 0.0491 BFGS: 25 15:28:21 -9.069580 0.0427 BFGS: 26 15:28:21 -9.070073 0.0338 BFGS: 27 15:28:21 -9.070572 0.0225 BFGS: 28 15:28:21 -9.071078 0.0169 BFGS: 29 15:28:21 -9.071589 0.0171 BFGS: 30 15:28:21 -9.072108 0.0229 BFGS: 31 15:28:21 -9.072637 0.0412 BFGS: 32 15:28:21 -9.073182 0.0606 BFGS: 33 15:28:21 -9.073750 0.0806 BFGS: 34 15:28:21 -9.074349 0.1006 BFGS: 35 15:28:21 -9.074991 0.1197 BFGS: 36 15:28:21 -9.075689 0.1368 BFGS: 37 15:28:21 -9.076460 0.1505 BFGS: 38 15:28:21 -9.077323 0.1580 BFGS: 39 15:28:21 -9.078284 0.1548 BFGS: 40 15:28:21 -9.079201 0.1344 BFGS: 41 15:28:21 -9.080047 0.0895 BFGS: 42 15:28:21 -9.080763 0.0091 BFGS: 43 15:28:21 -9.081205 0.0896 BFGS: 44 15:28:21 -9.081517 0.1347 BFGS: 45 15:28:21 -9.081831 0.1562 BFGS: 46 15:28:21 -9.082152 0.1645 BFGS: 47 15:28:21 -9.082471 0.1634 BFGS: 48 15:28:22 -9.082776 0.1547 BFGS: 49 15:28:22 -9.083052 0.1392 BFGS: 50 15:28:22 -9.083284 0.1167 BFGS: 51 15:28:22 -9.083453 0.0858 BFGS: 52 15:28:22 -9.083532 0.0408 BFGS: 53 15:28:22 -9.083551 0.0341 BFGS: 54 15:28:22 -9.083590 0.0021 BFGS: 55 15:28:22 -9.083590 0.0002 BFGS: 56 15:28:22 -9.083590 0.0000 BFGS: 57 15:28:22 -9.083590 0.0000 BFGS: 58 15:28:22 -9.083590 0.0000 BFGS: 59 15:28:22 -9.083590 0.0000 Minimization converged after 59 steps. Maximum force component: 3.424367864768784e-10 eV/Angstrom Maximum stress component: 1.0493433712705315e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H'] basis = [[0.33333333 0.66666667 0.68437047] [0.66666666 0.33333334 0.18437047] [0.66666666 0.33333334 0.31562953] [0.33333333 0.66666667 0.81562953]] cellpar = Cell([[2.8605358284020475, 3.3500314582857435e-17, -4.139185545719939e-36], [-1.4302679142010237, 2.477296695831738, -1.2233675510449507e-37], [-1.5369455422983284e-35, -1.4672717159227396e-35, 5.680730554477272]]) forces = [[ 9.18198601e-35 4.77109989e-34 -3.42436786e-10] [-9.18198601e-35 1.59036663e-34 -3.42436786e-10] [-4.59099301e-34 1.59036663e-34 3.42436786e-10] [-8.14901259e-34 4.57230406e-34 3.42436786e-10]] stress = [ 7.48339478e-13 7.48339478e-13 -1.04934337e-11 -5.70226019e-36 -9.87660437e-36 -1.89850223e-28] energy per atom = -2.2708975926061266 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0