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 15:52:23 -145.620625 8.2583 BFGS: 1 15:52:23 -155.058150 5.8866 BFGS: 2 15:52:23 -162.756444 4.2430 BFGS: 3 15:52:23 -164.982028 3.4934 BFGS: 4 15:52:23 -166.033062 3.3239 BFGS: 5 15:52:23 -166.957377 3.2134 BFGS: 6 15:52:23 -167.763607 3.0874 BFGS: 7 15:52:23 -168.474282 2.9568 BFGS: 8 15:52:23 -169.104319 2.8188 BFGS: 9 15:52:23 -169.667344 2.6763 BFGS: 10 15:52:23 -170.173096 2.5301 BFGS: 11 15:52:23 -170.628897 2.3818 BFGS: 12 15:52:23 -171.039926 2.2317 BFGS: 13 15:52:23 -171.409796 2.0877 BFGS: 14 15:52:23 -171.739634 1.9446 BFGS: 15 15:52:24 -172.032041 1.8025 BFGS: 16 15:52:24 -172.289320 1.6617 BFGS: 17 15:52:24 -172.513626 1.5203 BFGS: 18 15:52:24 -172.707208 1.3862 BFGS: 19 15:52:24 -172.872315 1.2596 BFGS: 20 15:52:24 -173.012121 1.1451 BFGS: 21 15:52:24 -173.129805 1.0374 BFGS: 22 15:52:24 -173.229656 0.9483 BFGS: 23 15:52:24 -173.324738 0.8682 BFGS: 24 15:52:24 -173.423812 0.7943 BFGS: 25 15:52:24 -173.503378 0.7104 BFGS: 26 15:52:24 -173.616996 0.6592 BFGS: 27 15:52:24 -174.540860 0.9495 BFGS: 28 15:52:24 -174.800719 1.1780 BFGS: 29 15:52:24 -174.927662 1.0463 BFGS: 30 15:52:24 -174.971199 0.9862 BFGS: 31 15:52:24 -175.056381 0.8408 BFGS: 32 15:52:24 -175.122760 0.7595 BFGS: 33 15:52:24 -175.203885 0.6927 BFGS: 34 15:52:24 -175.284674 0.6561 BFGS: 35 15:52:24 -175.359166 0.6276 BFGS: 36 15:52:24 -175.425864 0.5968 BFGS: 37 15:52:24 -175.486725 0.5637 BFGS: 38 15:52:24 -175.543534 0.5287 BFGS: 39 15:52:24 -175.597615 0.4918 BFGS: 40 15:52:25 -175.649851 0.4533 BFGS: 41 15:52:25 -175.700725 0.4136 BFGS: 42 15:52:25 -175.750419 0.3725 BFGS: 43 15:52:25 -175.798882 0.3302 BFGS: 44 15:52:25 -175.845964 0.2965 BFGS: 45 15:52:25 -175.891224 0.2780 BFGS: 46 15:52:25 -175.934514 0.2532 BFGS: 47 15:52:26 -175.975516 0.2242 BFGS: 48 15:52:26 -176.013950 0.1956 BFGS: 49 15:52:26 -176.049466 0.1991 BFGS: 50 15:52:26 -176.081784 0.1959 BFGS: 51 15:52:26 -176.110427 0.1859 BFGS: 52 15:52:26 -176.135099 0.1692 BFGS: 53 15:52:26 -176.155285 0.1451 BFGS: 54 15:52:26 -176.169969 0.1113 BFGS: 55 15:52:26 -176.178438 0.0844 BFGS: 56 15:52:26 -176.181404 0.0847 BFGS: 57 15:52:26 -176.189096 0.0763 BFGS: 58 15:52:26 -176.193097 0.0644 BFGS: 59 15:52:26 -176.196302 0.0518 BFGS: 60 15:52:26 -176.198229 0.0439 BFGS: 61 15:52:27 -176.200056 0.0521 BFGS: 62 15:52:27 -176.201035 0.0564 BFGS: 63 15:52:27 -176.201690 0.0562 BFGS: 64 15:52:27 -176.202365 0.0564 BFGS: 65 15:52:27 -176.203195 0.0511 BFGS: 66 15:52:27 -176.204093 0.0401 BFGS: 67 15:52:27 -176.204954 0.0344 BFGS: 68 15:52:27 -176.205705 0.0317 BFGS: 69 15:52:28 -176.206232 0.0214 BFGS: 70 15:52:28 -176.206462 0.0170 BFGS: 71 15:52:28 -176.206512 0.0132 BFGS: 72 15:52:28 -176.206525 0.0117 BFGS: 73 15:52:28 -176.206539 0.0119 BFGS: 74 15:52:28 -176.206557 0.0125 BFGS: 75 15:52:28 -176.206570 0.0125 BFGS: 76 15:52:28 -176.206575 0.0121 BFGS: 77 15:52:28 -176.206577 0.0118 BFGS: 78 15:52:28 -176.206578 0.0118 BFGS: 79 15:52:28 -176.206578 0.0120 BFGS: 80 15:52:28 -176.206578 0.0123 BFGS: 81 15:52:29 -176.206579 0.0124 BFGS: 82 15:52:29 -176.206580 0.0129 BFGS: 83 15:52:29 -176.206582 0.0134 BFGS: 84 15:52:29 -176.206589 0.0144 BFGS: 85 15:52:29 -176.206606 0.0158 BFGS: 86 15:52:29 -176.206650 0.0180 BFGS: 87 15:52:29 -176.206760 0.0209 BFGS: 88 15:52:29 -176.207013 0.0240 BFGS: 89 15:52:29 -176.207497 0.0260 BFGS: 90 15:52:29 -176.208133 0.0230 BFGS: 91 15:52:29 -176.208546 0.0105 BFGS: 92 15:52:29 -176.208642 0.0015 BFGS: 93 15:52:29 -176.208649 0.0001 BFGS: 94 15:52:29 -176.208649 0.0000 BFGS: 95 15:52:29 -176.208649 0.0000 BFGS: 96 15:52:29 -176.208649 0.0000 BFGS: 97 15:52:29 -176.208649 0.0000 BFGS: 98 15:52:29 -176.208649 0.0000 BFGS: 99 15:52:29 -176.208649 0.0000 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