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 09:22:16 -0.022301 0.008576 BFGS: 1 09:22:16 -0.022305 0.008577 BFGS: 2 09:22:16 -0.023676 0.008563 BFGS: 3 09:22:17 -0.024404 0.007619 BFGS: 4 09:22:17 -0.024358 0.007708 BFGS: 5 09:22:18 -0.024455 0.006520 BFGS: 6 09:22:18 -0.024458 0.006608 BFGS: 7 09:22:18 -0.024475 0.006936 BFGS: 8 09:22:19 -0.024515 0.007404 BFGS: 9 09:22:19 -0.024627 0.008278 BFGS: 10 09:22:19 -0.024959 0.008904 BFGS: 11 09:22:20 -0.025634 0.009762 BFGS: 12 09:22:20 -0.026252 0.010318 BFGS: 13 09:22:20 -0.026943 0.010800 BFGS: 14 09:22:21 -0.027614 0.011260 BFGS: 15 09:22:21 -0.028301 0.011679 BFGS: 16 09:22:21 -0.029047 0.012028 BFGS: 17 09:22:21 -0.029882 0.012275 BFGS: 18 09:22:22 -0.030811 0.012411 BFGS: 19 09:22:22 -0.031812 0.012389 BFGS: 20 09:22:22 -0.032856 0.012169 BFGS: 21 09:22:23 -0.033904 0.011705 BFGS: 22 09:22:23 -0.034922 0.010937 BFGS: 23 09:22:23 -0.035866 0.009789 BFGS: 24 09:22:24 -0.036684 0.009623 BFGS: 25 09:22:24 -0.036578 0.010283 BFGS: 26 09:22:24 -0.036827 0.010040 BFGS: 27 09:22:25 -0.036829 0.010041 BFGS: 28 09:22:25 -0.036835 0.010034 BFGS: 29 09:22:26 -0.036852 0.010031 BFGS: 30 09:22:26 -0.036896 0.010017 BFGS: 31 09:22:26 -0.037011 0.009923 BFGS: 32 09:22:27 -0.037304 0.009717 BFGS: 33 09:22:27 -0.037604 0.009471 BFGS: 34 09:22:27 -0.037897 0.009612 BFGS: 35 09:22:28 -0.038183 0.009901 BFGS: 36 09:22:28 -0.038461 0.010120 BFGS: 37 09:22:28 -0.038705 0.009600 BFGS: 38 09:22:29 -0.038943 0.008499 BFGS: 39 09:22:29 -0.039765 0.008896 BFGS: 40 09:22:29 -0.040346 0.010176 BFGS: 41 09:22:30 -0.040643 0.007114 BFGS: 42 09:22:30 -0.040758 0.006520 BFGS: 43 09:22:31 -0.040859 0.007823 BFGS: 44 09:22:31 -0.041697 0.010403 BFGS: 45 09:22:31 -0.042492 0.011282 BFGS: 46 09:22:32 -0.043292 0.012040 BFGS: 47 09:22:32 -0.044096 0.012709 BFGS: 48 09:22:33 -0.044906 0.013310 BFGS: 49 09:22:33 -0.045723 0.013861 BFGS: 50 09:22:33 -0.046548 0.014377 BFGS: 51 09:22:34 -0.098719 1.096022 BFGS: 52 09:22:34 -0.348780 2.728613 BFGS: 53 09:22:35 -0.691659 4.025268 BFGS: 54 09:22:35 -1.715765 6.127566 BFGS: 55 09:22:35 -1.900770 6.458347 BFGS: 56 09:22:35 -3.035397 7.262646 BFGS: 57 09:22:36 -4.345319 7.162122 BFGS: 58 09:22:36 -5.653876 6.158398 BFGS: 59 09:22:36 -6.767919 3.910430 BFGS: 60 09:22:37 -7.533457 3.113045 BFGS: 61 09:22:37 -8.170332 2.770895 BFGS: 62 09:22:37 -8.737119 1.983865 BFGS: 63 09:22:38 -9.046633 0.553893 BFGS: 64 09:22:38 -9.062642 0.235607 BFGS: 65 09:22:38 -9.065507 0.031784 BFGS: 66 09:22:39 -9.065573 0.023428 BFGS: 67 09:22:39 -9.065609 0.020593 BFGS: 68 09:22:39 -9.065616 0.021374 BFGS: 69 09:22:40 -9.065628 0.022956 BFGS: 70 09:22:40 -9.065637 0.023694 BFGS: 71 09:22:40 -9.065679 0.025772 BFGS: 72 09:22:41 -9.065770 0.028489 BFGS: 73 09:22:41 -9.066030 0.032584 BFGS: 74 09:22:41 -9.066642 0.034453 BFGS: 75 09:22:41 -9.067320 0.030661 BFGS: 76 09:22:42 -9.068050 0.022634 BFGS: 77 09:22:42 -9.068807 0.021435 BFGS: 78 09:22:43 -9.069572 0.041194 BFGS: 79 09:22:43 -9.070347 0.064019 BFGS: 80 09:22:43 -9.071169 0.088682 BFGS: 81 09:22:44 -9.072137 0.113269 BFGS: 82 09:22:44 -9.073423 0.135186 BFGS: 83 09:22:45 -9.075257 0.150976 BFGS: 84 09:22:45 -9.077774 0.153675 BFGS: 85 09:22:45 -9.079822 0.137856 BFGS: 86 09:22:46 -9.081436 0.108947 BFGS: 87 09:22:46 -9.082459 0.071235 BFGS: 88 09:22:46 -9.082805 0.041025 BFGS: 89 09:22:47 -9.083060 0.024104 BFGS: 90 09:22:47 -9.083506 0.004283 BFGS: 91 09:22:48 -9.083584 0.003747 BFGS: 92 09:22:48 -9.083590 0.000880 BFGS: 93 09:22:48 -9.083590 0.001068 BFGS: 94 09:22:49 -9.083590 0.000182 BFGS: 95 09:22:49 -9.083590 0.000008 BFGS: 96 09:22:49 -9.083590 0.000001 BFGS: 97 09:22:50 -9.083590 0.000000 BFGS: 98 09:22:50 -9.083590 0.000000 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 09:22:59 -9.053083 0.174509 BFGS: 1 09:22:59 -9.053980 0.046111 BFGS: 2 09:22:59 -9.054019 0.047332 BFGS: 3 09:23:00 -9.056179 0.130644 BFGS: 4 09:23:00 -9.057899 0.192645 BFGS: 5 09:23:00 -9.059607 0.212314 BFGS: 6 09:23:01 -9.061304 0.203018 BFGS: 7 09:23:01 -9.062879 0.174315 BFGS: 8 09:23:01 -9.064205 0.136087 BFGS: 9 09:23:02 -9.065211 0.097217 BFGS: 10 09:23:02 -9.065907 0.063026 BFGS: 11 09:23:02 -9.066337 0.035431 BFGS: 12 09:23:03 -9.066552 0.013871 BFGS: 13 09:23:03 -9.066596 0.009684 BFGS: 14 09:23:03 -9.066601 0.009826 BFGS: 15 09:23:04 -9.066611 0.010003 BFGS: 16 09:23:04 -9.066636 0.012790 BFGS: 17 09:23:04 -9.066700 0.023102 BFGS: 18 09:23:05 -9.066867 0.037046 BFGS: 19 09:23:05 -9.067103 0.045746 BFGS: 20 09:23:05 -9.067409 0.050991 BFGS: 21 09:23:06 -9.067773 0.053678 BFGS: 22 09:23:06 -9.068183 0.054326 BFGS: 23 09:23:07 -9.068628 0.052941 BFGS: 24 09:23:07 -9.069097 0.049116 BFGS: 25 09:23:07 -9.069580 0.042676 BFGS: 26 09:23:08 -9.070073 0.033763 BFGS: 27 09:23:08 -9.070572 0.022548 BFGS: 28 09:23:08 -9.071078 0.016851 BFGS: 29 09:23:09 -9.071589 0.017123 BFGS: 30 09:23:09 -9.072108 0.022909 BFGS: 31 09:23:09 -9.072637 0.041235 BFGS: 32 09:23:10 -9.073182 0.060622 BFGS: 33 09:23:10 -9.073750 0.080601 BFGS: 34 09:23:10 -9.074349 0.100553 BFGS: 35 09:23:11 -9.074991 0.119669 BFGS: 36 09:23:11 -9.075689 0.136847 BFGS: 37 09:23:12 -9.076460 0.150487 BFGS: 38 09:23:12 -9.077323 0.158032 BFGS: 39 09:23:12 -9.078284 0.154759 BFGS: 40 09:23:13 -9.079201 0.134440 BFGS: 41 09:23:13 -9.080047 0.089499 BFGS: 42 09:23:14 -9.080763 0.009093 BFGS: 43 09:23:14 -9.081205 0.089564 BFGS: 44 09:23:14 -9.081517 0.134738 BFGS: 45 09:23:15 -9.081831 0.156191 BFGS: 46 09:23:15 -9.082152 0.164485 BFGS: 47 09:23:16 -9.082471 0.163418 BFGS: 48 09:23:16 -9.082776 0.154747 BFGS: 49 09:23:17 -9.083052 0.139202 BFGS: 50 09:23:17 -9.083284 0.116669 BFGS: 51 09:23:17 -9.083453 0.085794 BFGS: 52 09:23:18 -9.083532 0.040796 BFGS: 53 09:23:18 -9.083551 0.034098 BFGS: 54 09:23:19 -9.083590 0.002098 BFGS: 55 09:23:19 -9.083590 0.000214 BFGS: 56 09:23:19 -9.083590 0.000016 BFGS: 57 09:23:20 -9.083590 0.000000 BFGS: 58 09:23:20 -9.083590 0.000000 BFGS: 59 09:23:20 -9.083590 0.000000 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