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: MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_002 ==== 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 15:52:56 -191.684015 0.3062 BFGS: 1 15:52:56 -191.720472 0.2901 BFGS: 2 15:52:56 -192.014873 0.1721 BFGS: 3 15:52:56 -192.089282 0.1204 BFGS: 4 15:52:56 -192.090318 0.1202 BFGS: 5 15:52:56 -192.103930 0.1156 BFGS: 6 15:52:56 -192.104658 0.1152 BFGS: 7 15:52:56 -192.115162 0.1079 BFGS: 8 15:52:56 -192.123249 0.0999 BFGS: 9 15:52:56 -192.128904 0.0918 BFGS: 10 15:52:56 -192.132513 0.0837 BFGS: 11 15:52:56 -192.134848 0.0755 BFGS: 12 15:52:56 -192.137017 0.0683 BFGS: 13 15:52:56 -192.140322 0.0600 BFGS: 14 15:52:56 -192.144596 0.0516 BFGS: 15 15:52:57 -192.149323 0.0428 BFGS: 16 15:52:57 -192.151014 0.0420 BFGS: 17 15:52:57 -192.151636 0.0447 BFGS: 18 15:52:57 -192.152195 0.0478 BFGS: 19 15:52:57 -192.153201 0.0513 BFGS: 20 15:52:57 -192.155466 0.0552 BFGS: 21 15:52:57 -192.159301 0.0556 BFGS: 22 15:52:57 -192.161873 0.0518 BFGS: 23 15:52:57 -192.163788 0.0466 BFGS: 24 15:52:57 -192.165103 0.0406 BFGS: 25 15:52:57 -192.165769 0.0342 BFGS: 26 15:52:57 -192.165917 0.0320 BFGS: 27 15:52:57 -192.166165 0.0338 BFGS: 28 15:52:57 -192.166697 0.0376 BFGS: 29 15:52:57 -192.167513 0.0400 BFGS: 30 15:52:57 -192.168376 0.0385 BFGS: 31 15:52:57 -192.168933 0.0340 BFGS: 32 15:52:57 -192.169301 0.0301 BFGS: 33 15:52:57 -192.169838 0.0328 BFGS: 34 15:52:57 -192.171080 0.0363 BFGS: 35 15:52:57 -192.173532 0.0391 BFGS: 36 15:52:57 -192.175534 0.0389 BFGS: 37 15:52:57 -192.177448 0.0376 BFGS: 38 15:52:57 -192.179285 0.0356 BFGS: 39 15:52:57 -192.181013 0.0333 BFGS: 40 15:52:57 -192.182602 0.0307 BFGS: 41 15:52:57 -192.184030 0.0279 BFGS: 42 15:52:58 -192.185287 0.0250 BFGS: 43 15:52:58 -192.186375 0.0221 BFGS: 44 15:52:58 -192.187308 0.0236 BFGS: 45 15:52:58 -192.188113 0.0259 BFGS: 46 15:52:58 -192.188830 0.0281 BFGS: 47 15:52:58 -192.189513 0.0301 BFGS: 48 15:52:58 -192.190220 0.0320 BFGS: 49 15:52:58 -192.191003 0.0336 BFGS: 50 15:52:58 -192.191900 0.0350 BFGS: 51 15:52:58 -192.192930 0.0362 BFGS: 52 15:52:58 -192.194099 0.0371 BFGS: 53 15:52:58 -192.195407 0.0377 BFGS: 54 15:52:58 -192.196847 0.0382 BFGS: 55 15:52:58 -192.198411 0.0384 BFGS: 56 15:52:58 -192.200091 0.0385 BFGS: 57 15:52:58 -192.201877 0.0383 BFGS: 58 15:52:58 -192.203757 0.0380 BFGS: 59 15:52:58 -192.205721 0.0375 BFGS: 60 15:52:58 -192.207757 0.0369 BFGS: 61 15:52:58 -192.209850 0.0361 BFGS: 62 15:52:58 -192.211988 0.0351 BFGS: 63 15:52:58 -192.214154 0.0340 BFGS: 64 15:52:58 -192.216332 0.0328 BFGS: 65 15:52:58 -192.218505 0.0314 BFGS: 66 15:52:58 -192.220654 0.0298 BFGS: 67 15:52:58 -192.222759 0.0282 BFGS: 68 15:52:58 -192.224802 0.0264 BFGS: 69 15:52:58 -192.226763 0.0246 BFGS: 70 15:52:59 -192.228623 0.0226 BFGS: 71 15:52:59 -192.230363 0.0205 BFGS: 72 15:52:59 -192.231966 0.0184 BFGS: 73 15:52:59 -192.233417 0.0162 BFGS: 74 15:52:59 -192.234701 0.0140 BFGS: 75 15:52:59 -192.235807 0.0118 BFGS: 76 15:52:59 -192.236726 0.0095 BFGS: 77 15:52:59 -192.237453 0.0072 BFGS: 78 15:52:59 -192.237985 0.0049 BFGS: 79 15:52:59 -192.238323 0.0027 BFGS: 80 15:52:59 -192.238474 0.0005 BFGS: 81 15:52:59 -192.238486 0.0003 BFGS: 82 15:52:59 -192.238486 0.0003 BFGS: 83 15:52:59 -192.238488 0.0001 BFGS: 84 15:52:59 -192.238488 0.0000 BFGS: 85 15:52:59 -192.238488 0.0000 BFGS: 86 15:52:59 -192.238488 0.0000 BFGS: 87 15:52:59 -192.238488 0.0000 BFGS: 88 15:52:59 -192.238488 0.0000 BFGS: 89 15:52:59 -192.238488 0.0000 BFGS: 90 15:52:59 -192.238488 0.0000 BFGS: 91 15:52:59 -192.238488 0.0000 Minimization converged after 91 steps. Maximum force component: 1.5939739757405565e-09 eV/Angstrom Maximum stress component: 4.0019631184557276e-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 = [[5.99178205e-33 0.00000000e+00 3.80050176e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [5.00000000e-01 4.78555852e-32 1.06140139e-32] [1.00000000e+00 5.00000000e-01 2.15704154e-32] [5.00000000e-01 5.00000000e-01 1.06140139e-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] [8.30010425e-01 1.69989575e-01 2.69816425e-01] [8.30010425e-01 6.60020849e-01 2.69816425e-01] [3.39979151e-01 1.69989575e-01 2.69816425e-01] [1.69989575e-01 8.30010425e-01 7.30183575e-01] [6.60020849e-01 8.30010425e-01 7.30183575e-01] [1.69989575e-01 3.39979151e-01 7.30183575e-01] [4.96677091e-01 5.03322909e-01 6.03149758e-01] [4.96677091e-01 9.93354183e-01 6.03149758e-01] [6.64581750e-03 5.03322909e-01 6.03149758e-01] [8.36656242e-01 1.63343758e-01 6.35169083e-02] [3.26687516e-01 1.63343758e-01 6.35169083e-02] [8.36656242e-01 6.73312484e-01 6.35169083e-02] [1.63343758e-01 8.36656242e-01 9.36483092e-01] [1.63343758e-01 3.26687516e-01 9.36483092e-01] [6.73312484e-01 8.36656242e-01 9.36483092e-01] [5.03322909e-01 4.96677091e-01 3.96850242e-01] [9.93354183e-01 4.96677091e-01 3.96850242e-01] [5.03322909e-01 6.64581750e-03 3.96850242e-01] [2.32367589e-01 7.67632411e-01 4.86316235e-01] [2.32367589e-01 4.64735179e-01 4.86316235e-01] [5.35264821e-01 7.67632411e-01 4.86316235e-01] [7.67632411e-01 2.32367589e-01 5.13683765e-01] [4.64735179e-01 2.32367589e-01 5.13683765e-01] [7.67632411e-01 5.35264821e-01 5.13683765e-01] [8.99034256e-01 1.00965744e-01 8.19649568e-01] [8.99034256e-01 7.98068512e-01 8.19649568e-01] [2.01931488e-01 1.00965744e-01 8.19649568e-01] [4.34299077e-01 5.65700923e-01 8.47017098e-01] [1.31401846e-01 5.65700923e-01 8.47017098e-01] [4.34299077e-01 8.68598154e-01 8.47017098e-01] [5.65700923e-01 4.34299077e-01 1.52982902e-01] [5.65700923e-01 1.31401846e-01 1.52982902e-01] [8.68598154e-01 4.34299077e-01 1.52982902e-01] [1.00965744e-01 8.99034256e-01 1.80350432e-01] [7.98068512e-01 8.99034256e-01 1.80350432e-01] [1.00965744e-01 2.01931488e-01 1.80350432e-01] [8.96548305e-01 1.03451695e-01 4.21153048e-01] [8.96548305e-01 7.93096610e-01 4.21153048e-01] [2.06903390e-01 1.03451695e-01 4.21153048e-01] [1.03451695e-01 8.96548305e-01 5.78846952e-01] [7.93096610e-01 8.96548305e-01 5.78846952e-01] [1.03451695e-01 2.06903390e-01 5.78846952e-01] [5.63214972e-01 4.36785028e-01 7.54486381e-01] [5.63214972e-01 1.26429944e-01 7.54486381e-01] [8.73570056e-01 4.36785028e-01 7.54486381e-01] [7.70118362e-01 2.29881638e-01 9.12180286e-01] [4.59763277e-01 2.29881638e-01 9.12180286e-01] [7.70118362e-01 5.40236723e-01 9.12180286e-01] [2.29881638e-01 7.70118362e-01 8.78197144e-02] [2.29881638e-01 4.59763277e-01 8.78197144e-02] [5.40236723e-01 7.70118362e-01 8.78197144e-02] [4.36785028e-01 5.63214972e-01 2.45513619e-01] [1.26429944e-01 5.63214972e-01 2.45513619e-01] [4.36785028e-01 8.73570056e-01 2.45513619e-01]] cellpar = Cell([[9.317332620436115, -2.8980941767750578e-18, -4.4255329556996933e-32], [-4.658666310218058, 8.069046744807107, -9.353864083865618e-32], [-8.222909876540524e-32, 5.480529194330912e-31, 16.09749868896667]]) forces = [[-3.19013865e-32 1.10509644e-32 -6.88607329e-66] [ 4.46619411e-32 -3.31528933e-32 2.63097799e-64] [-2.55211092e-32 7.93817082e-51 1.21219789e-64] [ 2.55211092e-32 -2.21019289e-31 -7.05482633e-31] [-1.91408319e-32 -5.52548222e-32 3.30694984e-32] [ 3.82816638e-32 -1.10509644e-31 1.10231661e-31] [ 1.27605546e-32 1.98917360e-31 -2.64555987e-31] [ 2.33229043e-31 -5.52548222e-32 1.76370658e-31] [ 2.55211092e-32 -7.93817082e-51 -1.21219789e-64] [ 2.55211092e-32 -2.21019289e-31 -7.05482633e-31] [ 8.15802448e-49 -8.84077155e-32 8.81853291e-32] [ 5.10422184e-32 -8.84077155e-32 8.81853291e-32] [-1.79323196e-10 1.03532295e-10 6.93659166e-10] [ 1.52270888e-26 -2.07064591e-10 6.93659166e-10] [ 1.79323196e-10 1.03532295e-10 6.93659166e-10] [ 1.79323196e-10 -1.03532295e-10 -6.93659166e-10] [-1.79323196e-10 -1.03532295e-10 -6.93659166e-10] [-4.43065740e-27 2.07064591e-10 -6.93659166e-10] [-1.79323196e-10 1.03532295e-10 6.93659166e-10] [-1.06223053e-26 -2.07064591e-10 6.93659166e-10] [ 1.79323196e-10 1.03532295e-10 6.93659166e-10] [ 1.79323196e-10 -1.03532295e-10 -6.93659166e-10] [-1.79323196e-10 -1.03532295e-10 -6.93659166e-10] [-2.60235203e-26 2.07064591e-10 -6.93659166e-10] [-1.79323196e-10 1.03532295e-10 6.93659166e-10] [-4.08240513e-27 -2.07064591e-10 6.93659166e-10] [ 1.79323196e-10 1.03532295e-10 6.93659166e-10] [ 1.79323196e-10 -1.03532295e-10 -6.93659166e-10] [-1.79323196e-10 -1.03532295e-10 -6.93659166e-10] [-1.09705576e-26 2.07064591e-10 -6.93659166e-10] [ 1.38042196e-09 -7.96986988e-10 -4.82085170e-10] [-9.61461919e-26 1.59397398e-09 -4.82085170e-10] [-1.38042196e-09 -7.96986988e-10 -4.82085170e-10] [-1.38042196e-09 7.96986988e-10 4.82085170e-10] [ 1.38042196e-09 7.96986988e-10 4.82085170e-10] [ 9.77474036e-27 -1.59397398e-09 4.82085170e-10] [ 1.38042196e-09 -7.96986988e-10 -4.82085170e-10] [-2.16569894e-25 1.59397398e-09 -4.82085170e-10] [-1.38042196e-09 -7.96986988e-10 -4.82085170e-10] [-1.38042196e-09 7.96986988e-10 4.82085170e-10] [ 1.38042196e-09 7.96986988e-10 4.82085170e-10] [-1.27675086e-25 -1.59397398e-09 4.82085170e-10] [ 1.38042196e-09 -7.96986988e-10 -4.82085170e-10] [-9.77474036e-27 1.59397398e-09 -4.82085170e-10] [-1.38042196e-09 -7.96986988e-10 -4.82085170e-10] [-1.38042196e-09 7.96986988e-10 4.82085170e-10] [ 1.38042196e-09 7.96986988e-10 4.82085170e-10] [ 3.19967470e-25 -1.59397398e-09 4.82085170e-10] [ 2.19897856e-10 -1.26958086e-10 -1.30880759e-09] [-7.07365242e-27 2.53916173e-10 -1.30880759e-09] [-2.19897856e-10 -1.26958086e-10 -1.30880759e-09] [-2.19897856e-10 1.26958086e-10 1.30880759e-09] [ 2.19897856e-10 1.26958086e-10 1.30880759e-09] [-1.87757417e-26 -2.53916173e-10 1.30880759e-09] [ 2.19897856e-10 -1.26958086e-10 -1.30880759e-09] [ 1.87757417e-26 2.53916173e-10 -1.30880759e-09] [-2.19897856e-10 -1.26958086e-10 -1.30880759e-09] [-2.19897856e-10 1.26958086e-10 1.30880759e-09] [ 2.19897856e-10 1.26958086e-10 1.30880759e-09] [-2.30322730e-26 -2.53916173e-10 1.30880759e-09] [ 2.19897856e-10 -1.26958086e-10 -1.30880759e-09] [-3.29230466e-26 2.53916173e-10 -1.30880759e-09] [-2.19897856e-10 -1.26958086e-10 -1.30880759e-09] [-2.19897856e-10 1.26958086e-10 1.30880759e-09] [ 2.19897856e-10 1.26958086e-10 1.30880759e-09] [ 3.29230466e-26 -2.53916173e-10 1.30880759e-09]] stress = [ 4.00196312e-11 4.00196312e-11 9.46969412e-12 -8.43504298e-35 -1.46099231e-34 -2.94560021e-27] energy per atom = -2.912704358303265 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0