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 16:48:22 -145.620625 8.258275 BFGS: 1 16:48:22 -155.058150 5.886610 BFGS: 2 16:48:22 -162.756444 4.242995 BFGS: 3 16:48:22 -164.982028 3.493435 BFGS: 4 16:48:23 -166.033062 3.323879 BFGS: 5 16:48:23 -166.957377 3.213377 BFGS: 6 16:48:23 -167.763607 3.087361 BFGS: 7 16:48:23 -168.474282 2.956767 BFGS: 8 16:48:24 -169.104319 2.818808 BFGS: 9 16:48:24 -169.667344 2.676269 BFGS: 10 16:48:24 -170.173096 2.530060 BFGS: 11 16:48:25 -170.628897 2.381779 BFGS: 12 16:48:25 -171.039926 2.231717 BFGS: 13 16:48:26 -171.409796 2.087745 BFGS: 14 16:48:26 -171.739634 1.944581 BFGS: 15 16:48:26 -172.032041 1.802479 BFGS: 16 16:48:26 -172.289320 1.661671 BFGS: 17 16:48:26 -172.513626 1.520328 BFGS: 18 16:48:27 -172.707208 1.386166 BFGS: 19 16:48:27 -172.872315 1.259603 BFGS: 20 16:48:27 -173.012121 1.145109 BFGS: 21 16:48:27 -173.129805 1.037423 BFGS: 22 16:48:27 -173.229656 0.948348 BFGS: 23 16:48:27 -173.324738 0.868223 BFGS: 24 16:48:27 -173.423812 0.794325 BFGS: 25 16:48:27 -173.503378 0.710419 BFGS: 26 16:48:28 -173.616996 0.659248 BFGS: 27 16:48:28 -174.540860 0.949537 BFGS: 28 16:48:28 -174.800719 1.177972 BFGS: 29 16:48:28 -174.927662 1.046255 BFGS: 30 16:48:28 -174.971199 0.986178 BFGS: 31 16:48:28 -175.056381 0.840797 BFGS: 32 16:48:29 -175.122760 0.759512 BFGS: 33 16:48:29 -175.203885 0.692678 BFGS: 34 16:48:29 -175.284674 0.656125 BFGS: 35 16:48:29 -175.359166 0.627590 BFGS: 36 16:48:29 -175.425864 0.596803 BFGS: 37 16:48:29 -175.486725 0.563723 BFGS: 38 16:48:29 -175.543534 0.528667 BFGS: 39 16:48:30 -175.597615 0.491783 BFGS: 40 16:48:30 -175.649851 0.453343 BFGS: 41 16:48:30 -175.700725 0.413579 BFGS: 42 16:48:30 -175.750419 0.372510 BFGS: 43 16:48:31 -175.798882 0.330166 BFGS: 44 16:48:31 -175.845964 0.296466 BFGS: 45 16:48:31 -175.891224 0.278033 BFGS: 46 16:48:31 -175.934514 0.253200 BFGS: 47 16:48:31 -175.975516 0.224164 BFGS: 48 16:48:31 -176.013950 0.195556 BFGS: 49 16:48:31 -176.049466 0.199064 BFGS: 50 16:48:31 -176.081784 0.195870 BFGS: 51 16:48:31 -176.110427 0.185887 BFGS: 52 16:48:31 -176.135099 0.169194 BFGS: 53 16:48:32 -176.155285 0.145125 BFGS: 54 16:48:32 -176.169969 0.111278 BFGS: 55 16:48:32 -176.178438 0.084397 BFGS: 56 16:48:32 -176.181404 0.084700 BFGS: 57 16:48:32 -176.189096 0.076272 BFGS: 58 16:48:32 -176.193097 0.064414 BFGS: 59 16:48:32 -176.196302 0.051838 BFGS: 60 16:48:32 -176.198229 0.043895 BFGS: 61 16:48:32 -176.200056 0.052144 BFGS: 62 16:48:32 -176.201035 0.056391 BFGS: 63 16:48:32 -176.201690 0.056207 BFGS: 64 16:48:33 -176.202365 0.056353 BFGS: 65 16:48:33 -176.203195 0.051099 BFGS: 66 16:48:33 -176.204093 0.040092 BFGS: 67 16:48:33 -176.204954 0.034373 BFGS: 68 16:48:33 -176.205705 0.031704 BFGS: 69 16:48:33 -176.206232 0.021438 BFGS: 70 16:48:33 -176.206462 0.016953 BFGS: 71 16:48:33 -176.206512 0.013167 BFGS: 72 16:48:33 -176.206525 0.011725 BFGS: 73 16:48:33 -176.206539 0.011925 BFGS: 74 16:48:33 -176.206557 0.012521 BFGS: 75 16:48:33 -176.206570 0.012498 BFGS: 76 16:48:33 -176.206575 0.012118 BFGS: 77 16:48:33 -176.206577 0.011778 BFGS: 78 16:48:34 -176.206578 0.011809 BFGS: 79 16:48:34 -176.206578 0.011991 BFGS: 80 16:48:34 -176.206578 0.012303 BFGS: 81 16:48:34 -176.206579 0.012423 BFGS: 82 16:48:34 -176.206580 0.012858 BFGS: 83 16:48:34 -176.206582 0.013405 BFGS: 84 16:48:34 -176.206589 0.014363 BFGS: 85 16:48:34 -176.206606 0.015798 BFGS: 86 16:48:34 -176.206650 0.017976 BFGS: 87 16:48:34 -176.206760 0.020919 BFGS: 88 16:48:34 -176.207013 0.024038 BFGS: 89 16:48:34 -176.207497 0.026013 BFGS: 90 16:48:34 -176.208133 0.023012 BFGS: 91 16:48:34 -176.208546 0.010470 BFGS: 92 16:48:34 -176.208642 0.001525 BFGS: 93 16:48:34 -176.208649 0.000113 BFGS: 94 16:48:34 -176.208649 0.000018 BFGS: 95 16:48:34 -176.208649 0.000002 BFGS: 96 16:48:35 -176.208649 0.000000 BFGS: 97 16:48:35 -176.208649 0.000000 BFGS: 98 16:48:35 -176.208649 0.000000 BFGS: 99 16:48:35 -176.208649 0.000000 Minimization converged after 99 steps. Maximum force component: 1.9319015077746912e-09 eV/Angstrom Maximum stress component: 3.036061261530654e-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 0.00000000e+00 8.11458483e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [5.00000000e-01 0.00000000e+00 8.11458483e-32] [1.00000000e+00 5.00000000e-01 8.11458483e-32] [5.00000000e-01 5.00000000e-01 8.11458483e-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([[8.850425332424429, -5.589412639675374e-18, -2.325909093767386e-32], [-4.425212666212214, 7.664693172176906, -3.2379079574642707e-32], [-4.2804322822890126e-32, 6.622646109559827e-31, 16.503080618461865]]) forces = [[ 1.62686672e-24 -2.81781582e-24 7.58390463e-25] [-4.88060017e-24 1.40890791e-24 -7.58390463e-25] [ 1.62686672e-24 -2.81781582e-24 7.58390463e-25] [-4.88060017e-24 2.81781582e-24 -1.51678093e-24] [ 1.62686672e-24 -1.02743417e-42 -1.51678093e-24] [ 1.62686672e-24 -2.81781582e-24 -1.51678093e-24] [-6.50746689e-24 4.10973669e-42 -7.58390463e-25] [-4.88060017e-24 2.81781582e-24 1.51678093e-24] [-6.50746689e-24 5.63563164e-24 1.51678093e-24] [-4.88060017e-24 2.81781582e-24 -1.51678093e-24] [ 1.62686672e-24 -1.02743417e-42 -1.51678093e-24] [ 1.62686672e-24 -2.81781582e-24 -1.51678093e-24] [ 1.19181298e-09 -6.88093546e-10 -6.11807111e-10] [-6.98343797e-24 1.37618709e-09 -6.11807111e-10] [-1.19181298e-09 -6.88093546e-10 -6.11807111e-10] [-1.19181298e-09 6.88093546e-10 6.11807111e-10] [ 1.19181298e-09 6.88093546e-10 6.11807111e-10] [ 6.47296741e-24 -1.37618709e-09 6.11807111e-10] [ 1.19181298e-09 -6.88093546e-10 -6.11807111e-10] [-1.54771170e-23 1.37618709e-09 -6.11807111e-10] [-1.19181298e-09 -6.88093546e-10 -6.11807111e-10] [-1.19181298e-09 6.88093546e-10 6.11807111e-10] [ 1.19181298e-09 6.88093546e-10 6.11807111e-10] [ 5.26760197e-24 -1.37618709e-09 6.11807111e-10] [ 1.19181298e-09 -6.88093546e-10 -6.11807111e-10] [-7.27612189e-24 1.37618709e-09 -6.11807111e-10] [-1.19181298e-09 -6.88093546e-10 -6.11807111e-10] [-1.19181298e-09 6.88093546e-10 6.11807111e-10] [ 1.19181298e-09 6.88093546e-10 6.11807111e-10] [ 1.61923396e-23 -1.37618709e-09 6.11807111e-10] [ 1.67307578e-09 -9.65950754e-10 4.32936551e-10] [-5.67043328e-24 1.93190151e-09 4.32936551e-10] [-1.67307578e-09 -9.65950754e-10 4.32936551e-10] [-1.67307578e-09 9.65950754e-10 -4.32936551e-10] [ 1.67307578e-09 9.65950754e-10 -4.32936551e-10] [ 4.12598695e-24 -1.93190151e-09 -4.32936551e-10] [ 1.67307578e-09 -9.65950754e-10 4.32936551e-10] [-1.32773506e-24 1.93190151e-09 4.32936551e-10] [-1.67307578e-09 -9.65950754e-10 4.32936551e-10] [-1.67307578e-09 9.65950754e-10 -4.32936551e-10] [ 1.67307578e-09 9.65950754e-10 -4.32936551e-10] [-7.40216471e-25 -1.93190151e-09 -4.32936551e-10] [ 1.67307578e-09 -9.65950754e-10 4.32936551e-10] [ 2.18778254e-24 1.93190151e-09 4.32936551e-10] [-1.67307578e-09 -9.65950754e-10 4.32936551e-10] [-1.67307578e-09 9.65950754e-10 -4.32936551e-10] [ 1.67307578e-09 9.65950754e-10 -4.32936551e-10] [-2.02495335e-24 -1.93190151e-09 -4.32936551e-10] [ 5.16024973e-10 -2.97927157e-10 -8.41621434e-10] [ 1.60194995e-24 5.95854314e-10 -8.41621434e-10] [-5.16024973e-10 -2.97927157e-10 -8.41621434e-10] [-5.16024973e-10 2.97927157e-10 8.41621434e-10] [ 5.16024973e-10 2.97927157e-10 8.41621434e-10] [-3.24308261e-24 -5.95854314e-10 8.41621434e-10] [ 5.16024973e-10 -2.97927157e-10 -8.41621434e-10] [-8.13449014e-25 5.95854314e-10 -8.41621434e-10] [-5.16024973e-10 -2.97927157e-10 -8.41621434e-10] [-5.16024973e-10 2.97927157e-10 8.41621434e-10] [ 5.16024973e-10 2.97927157e-10 8.41621434e-10] [-1.22177104e-23 -5.95854314e-10 8.41621434e-10] [ 5.16024973e-10 -2.97927157e-10 -8.41621434e-10] [ 3.24308261e-24 5.95854314e-10 -8.41621434e-10] [-5.16024973e-10 -2.97927157e-10 -8.41621434e-10] [-5.16024973e-10 2.97927157e-10 8.41621434e-10] [ 5.16024973e-10 2.97927157e-10 8.41621434e-10] [-3.24308261e-24 -5.95854314e-10 8.41621434e-10]] stress = [-4.70853904e-13 -4.70853904e-13 -3.03606126e-11 -1.01838770e-41 -3.55496642e-42 -2.16374137e-26] energy per atom = -2.6698280178932734 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0