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 15:00:46 -191.684015 0.306235 BFGS: 1 15:00:46 -191.720472 0.290110 BFGS: 2 15:00:46 -192.014873 0.172135 BFGS: 3 15:00:46 -192.089282 0.120352 BFGS: 4 15:00:46 -192.090318 0.120172 BFGS: 5 15:00:46 -192.103930 0.115583 BFGS: 6 15:00:46 -192.104658 0.115216 BFGS: 7 15:00:46 -192.115162 0.107866 BFGS: 8 15:00:46 -192.123249 0.099924 BFGS: 9 15:00:46 -192.128904 0.091811 BFGS: 10 15:00:46 -192.132513 0.083654 BFGS: 11 15:00:46 -192.134848 0.075498 BFGS: 12 15:00:46 -192.137017 0.068266 BFGS: 13 15:00:46 -192.140322 0.060047 BFGS: 14 15:00:46 -192.144596 0.051639 BFGS: 15 15:00:46 -192.149323 0.042772 BFGS: 16 15:00:46 -192.151014 0.041981 BFGS: 17 15:00:46 -192.151636 0.044696 BFGS: 18 15:00:46 -192.152195 0.047805 BFGS: 19 15:00:46 -192.153201 0.051350 BFGS: 20 15:00:46 -192.155466 0.055161 BFGS: 21 15:00:46 -192.159301 0.055551 BFGS: 22 15:00:46 -192.161873 0.051795 BFGS: 23 15:00:46 -192.163788 0.046601 BFGS: 24 15:00:46 -192.165103 0.040637 BFGS: 25 15:00:46 -192.165769 0.034170 BFGS: 26 15:00:46 -192.165917 0.031959 BFGS: 27 15:00:46 -192.166165 0.033763 BFGS: 28 15:00:46 -192.166697 0.037603 BFGS: 29 15:00:46 -192.167513 0.040032 BFGS: 30 15:00:46 -192.168376 0.038522 BFGS: 31 15:00:46 -192.168933 0.034006 BFGS: 32 15:00:46 -192.169301 0.030088 BFGS: 33 15:00:46 -192.169838 0.032845 BFGS: 34 15:00:46 -192.171080 0.036330 BFGS: 35 15:00:46 -192.173532 0.039057 BFGS: 36 15:00:46 -192.175534 0.038900 BFGS: 37 15:00:46 -192.177448 0.037587 BFGS: 38 15:00:46 -192.179285 0.035635 BFGS: 39 15:00:46 -192.181013 0.033284 BFGS: 40 15:00:46 -192.182602 0.030674 BFGS: 41 15:00:47 -192.184030 0.027897 BFGS: 42 15:00:47 -192.185287 0.025015 BFGS: 43 15:00:47 -192.186375 0.022088 BFGS: 44 15:00:47 -192.187308 0.023567 BFGS: 45 15:00:47 -192.188113 0.025857 BFGS: 46 15:00:47 -192.188830 0.028059 BFGS: 47 15:00:47 -192.189513 0.030120 BFGS: 48 15:00:47 -192.190220 0.031990 BFGS: 49 15:00:47 -192.191003 0.033630 BFGS: 50 15:00:47 -192.191900 0.035021 BFGS: 51 15:00:47 -192.192930 0.036161 BFGS: 52 15:00:47 -192.194099 0.037058 BFGS: 53 15:00:47 -192.195407 0.037725 BFGS: 54 15:00:47 -192.196847 0.038176 BFGS: 55 15:00:47 -192.198411 0.038422 BFGS: 56 15:00:47 -192.200091 0.038473 BFGS: 57 15:00:47 -192.201877 0.038340 BFGS: 58 15:00:47 -192.203757 0.038028 BFGS: 59 15:00:47 -192.205721 0.037545 BFGS: 60 15:00:47 -192.207757 0.036896 BFGS: 61 15:00:47 -192.209850 0.036086 BFGS: 62 15:00:47 -192.211988 0.035122 BFGS: 63 15:00:47 -192.214154 0.034008 BFGS: 64 15:00:47 -192.216332 0.032751 BFGS: 65 15:00:47 -192.218505 0.031356 BFGS: 66 15:00:47 -192.220654 0.029831 BFGS: 67 15:00:47 -192.222759 0.028183 BFGS: 68 15:00:47 -192.224802 0.026422 BFGS: 69 15:00:47 -192.226763 0.024555 BFGS: 70 15:00:47 -192.228623 0.022594 BFGS: 71 15:00:47 -192.230363 0.020548 BFGS: 72 15:00:47 -192.231966 0.018429 BFGS: 73 15:00:47 -192.233417 0.016250 BFGS: 74 15:00:47 -192.234701 0.014023 BFGS: 75 15:00:47 -192.235807 0.011762 BFGS: 76 15:00:47 -192.236726 0.009482 BFGS: 77 15:00:47 -192.237453 0.007198 BFGS: 78 15:00:47 -192.237985 0.004928 BFGS: 79 15:00:47 -192.238323 0.002693 BFGS: 80 15:00:47 -192.238474 0.000528 BFGS: 81 15:00:47 -192.238486 0.000336 BFGS: 82 15:00:47 -192.238486 0.000311 BFGS: 83 15:00:47 -192.238488 0.000106 BFGS: 84 15:00:47 -192.238488 0.000031 BFGS: 85 15:00:47 -192.238488 0.000013 BFGS: 86 15:00:47 -192.238488 0.000005 BFGS: 87 15:00:47 -192.238488 0.000001 BFGS: 88 15:00:47 -192.238488 0.000000 BFGS: 89 15:00:48 -192.238488 0.000000 BFGS: 90 15:00:48 -192.238488 0.000000 BFGS: 91 15:00:48 -192.238488 0.000000 Minimization converged after 91 steps. Maximum force component: 1.5939725593948558e-09 eV/Angstrom Maximum stress component: 4.001923277675979e-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 3.25268168e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [5.00000000e-01 2.08607389e-31 0.00000000e+00] [1.00000000e+00 5.00000000e-01 7.87491355e-33] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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([[9.317332620436112, -4.6522869883596244e-18, -4.425461496124368e-32], [-4.658666310218056, 8.069046744807107, -9.35376463316718e-32], [-8.222669021182832e-32, 5.4805555913819925e-31, 16.09749868896666]]) forces = [[-2.55211092e-32 -4.42038578e-32 8.81853291e-32] [-2.55211092e-32 -4.42038578e-32 -8.81853291e-32] [-2.55211092e-32 -4.42038578e-32 7.54853666e-64] [ 7.65633276e-32 2.21019289e-31 -1.32277994e-31] [-1.81837903e-31 4.97293400e-32 2.64555987e-31] [-1.05274575e-31 1.10509644e-32 1.76370658e-31] [-1.02084437e-31 -1.76815431e-31 -2.86602320e-31] [ 3.22204003e-31 -1.82340913e-31 1.08337269e-63] [ 1.85028042e-31 1.65764467e-31 6.61389968e-32] [ 7.65633276e-32 2.21019289e-31 -1.32277994e-31] [-1.78647764e-31 4.42038578e-32 2.64555987e-31] [-1.02084437e-31 5.09723240e-50 1.76370658e-31] [-1.79324739e-10 1.03533186e-10 6.93659405e-10] [ 6.72552860e-26 -2.07066373e-10 6.93659405e-10] [ 1.79324739e-10 1.03533186e-10 6.93659405e-10] [ 1.79324739e-10 -1.03533186e-10 -6.93659405e-10] [-1.79324739e-10 -1.03533186e-10 -6.93659405e-10] [-2.63529292e-26 2.07066373e-10 -6.93659405e-10] [-1.79324739e-10 1.03533186e-10 6.93659405e-10] [ 2.63529292e-26 -2.07066373e-10 6.93659405e-10] [ 1.79324739e-10 1.03533186e-10 6.93659405e-10] [ 1.79324739e-10 -1.03533186e-10 -6.93659405e-10] [-1.79324739e-10 -1.03533186e-10 -6.93659405e-10] [-4.14058919e-26 2.07066373e-10 -6.93659405e-10] [-1.79324739e-10 1.03533186e-10 6.93659405e-10] [ 5.22023233e-26 -2.07066373e-10 6.93659405e-10] [ 1.79324739e-10 1.03533186e-10 6.93659405e-10] [ 1.79324739e-10 -1.03533186e-10 -6.93659405e-10] [-1.79324739e-10 -1.03533186e-10 -6.93659405e-10] [-2.20963979e-26 2.07066373e-10 -6.93659405e-10] [ 1.38042073e-09 -7.96986280e-10 -4.82087596e-10] [-8.24886454e-26 1.59397256e-09 -4.82087596e-10] [-1.38042073e-09 -7.96986280e-10 -4.82087596e-10] [-1.38042073e-09 7.96986280e-10 4.82087596e-10] [ 1.38042073e-09 7.96986280e-10 4.82087596e-10] [ 1.68860097e-25 -1.59397256e-09 4.82087596e-10] [ 1.38042073e-09 -7.96986280e-10 -4.82087596e-10] [ 2.78782460e-25 1.59397256e-09 -4.82087596e-10] [-1.38042073e-09 -7.96986280e-10 -4.82087596e-10] [-1.38042073e-09 7.96986280e-10 4.82087596e-10] [ 1.38042073e-09 7.96986280e-10 4.82087596e-10] [-2.09089312e-26 -1.59397256e-09 4.82087596e-10] [ 1.38042073e-09 -7.96986280e-10 -4.82087596e-10] [ 3.79350563e-26 1.59397256e-09 -4.82087596e-10] [-1.38042073e-09 -7.96986280e-10 -4.82087596e-10] [-1.38042073e-09 7.96986280e-10 4.82087596e-10] [ 1.38042073e-09 7.96986280e-10 4.82087596e-10] [-7.19873064e-26 -1.59397256e-09 4.82087596e-10] [ 2.19899435e-10 -1.26958998e-10 -1.30880938e-09] [ 4.82873883e-26 2.53917996e-10 -1.30880938e-09] [-2.19899435e-10 -1.26958998e-10 -1.30880938e-09] [-2.19899435e-10 1.26958998e-10 1.30880938e-09] [ 2.19899435e-10 1.26958998e-10 1.30880938e-09] [-8.45131267e-28 -2.53917996e-10 1.30880938e-09] [ 2.19899435e-10 -1.26958998e-10 -1.30880938e-09] [ 8.45131267e-28 2.53917996e-10 -1.30880938e-09] [-2.19899435e-10 -1.26958998e-10 -1.30880938e-09] [-2.19899435e-10 1.26958998e-10 1.30880938e-09] [ 2.19899435e-10 1.26958998e-10 1.30880938e-09] [-1.81814629e-26 -2.53917996e-10 1.30880938e-09] [ 2.19899435e-10 -1.26958998e-10 -1.30880938e-09] [-5.93667195e-26 2.53917996e-10 -1.30880938e-09] [-2.19899435e-10 -1.26958998e-10 -1.30880938e-09] [-2.19899435e-10 1.26958998e-10 1.30880938e-09] [ 2.19899435e-10 1.26958998e-10 1.30880938e-09] [ 5.93667195e-26 -2.53917996e-10 1.30880938e-09]] stress = [ 4.00192328e-11 4.00192328e-11 9.46929342e-12 -8.43504298e-35 -1.46099231e-34 1.26933985e-26] 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