element(s): ['Ga'] AFLOW prototype label: A_hR22_166_ae3h Parameter names: ['a', 'c/a', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.197756', '1.8395528', '0.096066992', '0.61609773', '0.72021329', '0.020479527', '0.32195045', '0.62490148'] model name: Sim_LAMMPS_Polymorphic_NordAlbeErhart_2003_GaN__SM_333071728528_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0. ] [0.82665642 0.17334358 0.26941057] [0.23324459 0.76675541 0.4869687 ] [0.89901632 0.10098368 0.42293413]] spacegroup = 166 cell = [[9.1978, 0, 0], [-4.5989, 7.9655284589285, 0], [0, 0, 16.9198]] ========================================= Step Time Energy fmax BFGS: 0 16:00:52 -145.620625 8.258275 BFGS: 1 16:00:53 -155.058150 5.886610 BFGS: 2 16:00:54 -162.756444 4.242995 BFGS: 3 16:00:54 -164.982028 3.493435 BFGS: 4 16:00:55 -166.033062 3.323879 BFGS: 5 16:00:55 -166.957377 3.213377 BFGS: 6 16:00:56 -167.763607 3.087361 BFGS: 7 16:00:57 -168.474282 2.956767 BFGS: 8 16:00:57 -169.104319 2.818808 BFGS: 9 16:00:57 -169.667344 2.676269 BFGS: 10 16:00:57 -170.173096 2.530060 BFGS: 11 16:00:57 -170.628897 2.381779 BFGS: 12 16:00:57 -171.039926 2.231717 BFGS: 13 16:00:58 -171.409796 2.087745 BFGS: 14 16:00:58 -171.739634 1.944581 BFGS: 15 16:00:59 -172.032041 1.802479 BFGS: 16 16:01:00 -172.289320 1.661671 BFGS: 17 16:01:00 -172.513626 1.520328 BFGS: 18 16:01:01 -172.707208 1.386166 BFGS: 19 16:01:01 -172.872315 1.259603 BFGS: 20 16:01:02 -173.012121 1.145109 BFGS: 21 16:01:02 -173.129805 1.037423 BFGS: 22 16:01:02 -173.229656 0.948348 BFGS: 23 16:01:03 -173.324738 0.868223 BFGS: 24 16:01:03 -173.423812 0.794325 BFGS: 25 16:01:04 -173.503378 0.710419 BFGS: 26 16:01:05 -173.616996 0.659248 BFGS: 27 16:01:06 -174.540860 0.949537 BFGS: 28 16:01:06 -174.800719 1.177972 BFGS: 29 16:01:07 -174.927662 1.046255 BFGS: 30 16:01:07 -174.971199 0.986178 BFGS: 31 16:01:08 -175.056381 0.840797 BFGS: 32 16:01:08 -175.122760 0.759512 BFGS: 33 16:01:09 -175.203885 0.692678 BFGS: 34 16:01:09 -175.284674 0.656125 BFGS: 35 16:01:10 -175.359166 0.627590 BFGS: 36 16:01:10 -175.425865 0.596802 BFGS: 37 16:01:11 -175.486725 0.563723 BFGS: 38 16:01:11 -175.543534 0.528666 BFGS: 39 16:01:11 -175.597615 0.491783 BFGS: 40 16:01:12 -175.649851 0.453343 BFGS: 41 16:01:12 -175.700725 0.413578 BFGS: 42 16:01:13 -175.750419 0.372510 BFGS: 43 16:01:13 -175.798883 0.330165 BFGS: 44 16:01:14 -175.845965 0.296466 BFGS: 45 16:01:15 -175.891224 0.278033 BFGS: 46 16:01:15 -175.934515 0.253200 BFGS: 47 16:01:16 -175.975516 0.224165 BFGS: 48 16:01:16 -176.013950 0.195556 BFGS: 49 16:01:17 -176.049466 0.199064 BFGS: 50 16:01:17 -176.081784 0.195870 BFGS: 51 16:01:17 -176.110427 0.185886 BFGS: 52 16:01:18 -176.135099 0.169194 BFGS: 53 16:01:19 -176.155286 0.145125 BFGS: 54 16:01:19 -176.169969 0.111278 BFGS: 55 16:01:19 -176.178438 0.084397 BFGS: 56 16:01:19 -176.181404 0.084699 BFGS: 57 16:01:19 -176.189096 0.076272 BFGS: 58 16:01:19 -176.193097 0.064413 BFGS: 59 16:01:19 -176.196302 0.051837 BFGS: 60 16:01:19 -176.198229 0.043895 BFGS: 61 16:01:19 -176.200056 0.052144 BFGS: 62 16:01:19 -176.201035 0.056391 BFGS: 63 16:01:19 -176.201690 0.056207 BFGS: 64 16:01:19 -176.202365 0.056353 BFGS: 65 16:01:19 -176.203195 0.051099 BFGS: 66 16:01:20 -176.204093 0.040092 BFGS: 67 16:01:20 -176.204954 0.034373 BFGS: 68 16:01:20 -176.205705 0.031704 BFGS: 69 16:01:20 -176.206232 0.021438 BFGS: 70 16:01:20 -176.206462 0.016953 BFGS: 71 16:01:20 -176.206512 0.013167 BFGS: 72 16:01:20 -176.206525 0.011725 BFGS: 73 16:01:20 -176.206539 0.011925 BFGS: 74 16:01:21 -176.206557 0.012521 BFGS: 75 16:01:21 -176.206570 0.012498 BFGS: 76 16:01:21 -176.206575 0.012118 BFGS: 77 16:01:22 -176.206577 0.011778 BFGS: 78 16:01:22 -176.206578 0.011809 BFGS: 79 16:01:22 -176.206578 0.011991 BFGS: 80 16:01:23 -176.206578 0.012303 BFGS: 81 16:01:23 -176.206579 0.012423 BFGS: 82 16:01:23 -176.206580 0.012858 BFGS: 83 16:01:24 -176.206582 0.013405 BFGS: 84 16:01:24 -176.206589 0.014363 BFGS: 85 16:01:24 -176.206606 0.015798 BFGS: 86 16:01:24 -176.206650 0.017976 BFGS: 87 16:01:24 -176.206760 0.020919 BFGS: 88 16:01:24 -176.207013 0.024038 BFGS: 89 16:01:25 -176.207497 0.026012 BFGS: 90 16:01:25 -176.208133 0.023011 BFGS: 91 16:01:25 -176.208546 0.010469 BFGS: 92 16:01:25 -176.208642 0.001525 BFGS: 93 16:01:25 -176.208649 0.000113 BFGS: 94 16:01:25 -176.208649 0.000018 BFGS: 95 16:01:25 -176.208649 0.000002 BFGS: 96 16:01:26 -176.208649 0.000000 BFGS: 97 16:01:26 -176.208649 0.000000 BFGS: 98 16:01:26 -176.208649 0.000000 BFGS: 99 16:01:26 -176.208649 0.000000 Minimization converged after 99 steps. Maximum force component: 1.8899096441862157e-09 eV/Angstrom Maximum stress component: 3.214973670111642e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[0.00000000e+00 1.43802769e-32 3.42387546e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [5.00000000e-01 3.11075893e-32 3.21844293e-32] [1.00354320e-16 5.00000000e-01 3.28692044e-32] [5.00000000e-01 5.00000000e-01 3.21844293e-32] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33825233e-01 1.66174767e-01 2.78003929e-01] [8.33825233e-01 6.67650466e-01 2.78003929e-01] [3.32349534e-01 1.66174767e-01 2.78003929e-01] [1.66174767e-01 8.33825233e-01 7.21996071e-01] [6.67650466e-01 8.33825233e-01 7.21996071e-01] [1.66174767e-01 3.32349534e-01 7.21996071e-01] [5.00491899e-01 4.99508101e-01 6.11337263e-01] [5.00491899e-01 9.83798997e-04 6.11337263e-01] [9.99016201e-01 4.99508101e-01 6.11337263e-01] [8.32841434e-01 1.67158566e-01 5.53294041e-02] [3.34317132e-01 1.67158566e-01 5.53294041e-02] [8.32841434e-01 6.65682868e-01 5.53294041e-02] [1.67158566e-01 8.32841434e-01 9.44670596e-01] [1.67158566e-01 3.34317132e-01 9.44670596e-01] [6.65682868e-01 8.32841434e-01 9.44670596e-01] [4.99508101e-01 5.00491899e-01 3.88662737e-01] [9.83798997e-04 5.00491899e-01 3.88662737e-01] [4.99508101e-01 9.99016201e-01 3.88662737e-01] [2.34914755e-01 7.65085245e-01 4.80068334e-01] [2.34914755e-01 4.69829509e-01 4.80068334e-01] [5.30170491e-01 7.65085245e-01 4.80068334e-01] [7.65085245e-01 2.34914755e-01 5.19931666e-01] [4.69829509e-01 2.34914755e-01 5.19931666e-01] [7.65085245e-01 5.30170491e-01 5.19931666e-01] [9.01581421e-01 9.84185788e-02 8.13401667e-01] [9.01581421e-01 8.03162842e-01 8.13401667e-01] [1.96837158e-01 9.84185788e-02 8.13401667e-01] [4.31751912e-01 5.68248088e-01 8.53264999e-01] [1.36496176e-01 5.68248088e-01 8.53264999e-01] [4.31751912e-01 8.63503824e-01 8.53264999e-01] [5.68248088e-01 4.31751912e-01 1.46735001e-01] [5.68248088e-01 1.36496176e-01 1.46735001e-01] [8.63503824e-01 4.31751912e-01 1.46735001e-01] [9.84185788e-02 9.01581421e-01 1.86598333e-01] [8.03162842e-01 9.01581421e-01 1.86598333e-01] [9.84185788e-02 1.96837158e-01 1.86598333e-01] [8.99104099e-01 1.00895901e-01 4.29269249e-01] [8.99104099e-01 7.98208199e-01 4.29269249e-01] [2.01791801e-01 1.00895901e-01 4.29269249e-01] [1.00895901e-01 8.99104099e-01 5.70730751e-01] [7.98208199e-01 8.99104099e-01 5.70730751e-01] [1.00895901e-01 2.01791801e-01 5.70730751e-01] [5.65770766e-01 4.34229234e-01 7.62602583e-01] [5.65770766e-01 1.31541532e-01 7.62602583e-01] [8.68458468e-01 4.34229234e-01 7.62602583e-01] [7.67562567e-01 2.32437433e-01 9.04064084e-01] [4.64874865e-01 2.32437433e-01 9.04064084e-01] [7.67562567e-01 5.35125135e-01 9.04064084e-01] [2.32437433e-01 7.67562567e-01 9.59359160e-02] [2.32437433e-01 4.64874865e-01 9.59359160e-02] [5.35125135e-01 7.67562567e-01 9.59359160e-02] [4.34229234e-01 5.65770766e-01 2.37397417e-01] [1.31541532e-01 5.65770766e-01 2.37397417e-01] [4.34229234e-01 8.68458468e-01 2.37397417e-01]] cellpar = Cell([[8.850425332424928, 3.47147630532912e-18, -2.3259344597048086e-32], [-4.425212666212464, 7.664693172177327, -3.237992231570504e-32], [-4.2808516879539813e-32, 6.622602459578105e-31, 16.50308061844185]]) forces = [[-3.25373344e-24 5.63563164e-24 -3.03356185e-24] [ 2.44030008e-24 7.04453955e-24 -1.51678093e-23] [-3.25373344e-24 5.63563164e-24 -3.03356185e-24] [-2.03358340e-24 7.04453955e-25 2.27517139e-24] [ 3.45709178e-24 -3.87449675e-24 7.58390463e-24] [-1.62686672e-24 2.81781582e-24 -1.21342474e-23] [ 5.28731685e-24 -7.04453955e-25 -9.10068556e-24] [ 3.25373344e-24 -7.04453955e-24 3.03356185e-23] [ 1.22015004e-24 -2.11336186e-24 8.92801466e-57] [-7.86897227e-57 1.21735297e-55 3.03356185e-24] [ 1.62686672e-24 -2.81781582e-24 9.10068556e-24] [-1.62686672e-24 2.81781582e-24 -1.21342474e-23] [ 1.19337111e-09 -6.88993131e-10 -6.01054913e-10] [-8.88315256e-24 1.37798626e-09 -6.01054913e-10] [-1.19337111e-09 -6.88993131e-10 -6.01054913e-10] [-1.19337111e-09 6.88993131e-10 6.01054913e-10] [ 1.19337111e-09 6.88993131e-10 6.01054913e-10] [-3.24695050e-24 -1.37798626e-09 6.01054913e-10] [ 1.19337111e-09 -6.88993131e-10 -6.01054913e-10] [-6.52290497e-24 1.37798626e-09 -6.01054913e-10] [-1.19337111e-09 -6.88993131e-10 -6.01054913e-10] [-1.19337111e-09 6.88993131e-10 6.01054913e-10] [ 1.19337111e-09 6.88993131e-10 6.01054913e-10] [-2.44379602e-24 -1.37798626e-09 6.01054913e-10] [ 1.19337111e-09 -6.88993131e-10 -6.01054913e-10] [-9.96148215e-24 1.37798626e-09 -6.01054913e-10] [-1.19337111e-09 -6.88993131e-10 -6.01054913e-10] [-1.19337111e-09 6.88993131e-10 6.01054913e-10] [ 1.19337111e-09 6.88993131e-10 6.01054913e-10] [-7.89434798e-25 -1.37798626e-09 6.01054913e-10] [ 1.63670976e-09 -9.44954822e-10 4.49124706e-10] [-8.48844005e-25 1.88990964e-09 4.49124706e-10] [-1.63670976e-09 -9.44954822e-10 4.49124706e-10] [-1.63670976e-09 9.44954822e-10 -4.49124706e-10] [ 1.63670976e-09 9.44954822e-10 -4.49124706e-10] [-2.09025410e-24 -1.88990964e-09 -4.49124706e-10] [ 1.63670976e-09 -9.44954822e-10 4.49124706e-10] [ 8.64175006e-24 1.88990964e-09 4.49124706e-10] [-1.63670976e-09 -9.44954822e-10 4.49124706e-10] [-1.63670976e-09 9.44954822e-10 -4.49124706e-10] [ 1.63670976e-09 9.44954822e-10 -4.49124706e-10] [-2.42894713e-24 -1.88990964e-09 -4.49124706e-10] [ 1.63670976e-09 -9.44954822e-10 4.49124706e-10] [-2.16633926e-26 1.88990964e-09 4.49124706e-10] [-1.63670976e-09 -9.44954822e-10 4.49124706e-10] [-1.63670976e-09 9.44954822e-10 -4.49124706e-10] [ 1.63670976e-09 9.44954822e-10 -4.49124706e-10] [-5.11728412e-24 -1.88990964e-09 -4.49124706e-10] [ 4.93625087e-10 -2.84994577e-10 -8.46286647e-10] [-2.46679468e-24 5.69989153e-10 -8.46286647e-10] [-4.93625087e-10 -2.84994577e-10 -8.46286647e-10] [-4.93625087e-10 2.84994577e-10 8.46286647e-10] [ 4.93625087e-10 2.84994577e-10 8.46286647e-10] [ 1.04944866e-26 -5.69989153e-10 8.46286647e-10] [ 4.93625087e-10 -2.84994577e-10 -8.46286647e-10] [-1.66607122e-24 5.69989153e-10 -8.46286647e-10] [-4.93625087e-10 -2.84994577e-10 -8.46286647e-10] [-4.93625087e-10 2.84994577e-10 8.46286647e-10] [ 4.93625087e-10 2.84994577e-10 8.46286647e-10] [-3.24959390e-24 -5.69989153e-10 8.46286647e-10] [ 4.93625087e-10 -2.84994577e-10 -8.46286647e-10] [ 7.90228978e-25 5.69989153e-10 -8.46286647e-10] [-4.93625087e-10 -2.84994577e-10 -8.46286647e-10] [-4.93625087e-10 2.84994577e-10 8.46286647e-10] [ 4.93625087e-10 2.84994577e-10 8.46286647e-10] [ 2.46679468e-24 -5.69989153e-10 8.46286647e-10]] stress = [-2.08085587e-12 -2.08085587e-12 -3.21497367e-11 -2.90641772e-27 -5.03406317e-27 4.92786322e-26] energy per atom = -2.6698280178830713 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0