element(s): ['Ge'] AFLOW prototype label: A_hP8_194_ef Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0525', '3.2827144', '0.093193141', '0.65583867'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0. 0. 0.09319314] [0.33333333 0.66666667 0.15583867]] spacegroup = 194 cell = [[4.0525, 0, 0], [-2.02625, 3.5095679488364, 0], [0, 0, 13.3032]] ========================================= Step Time Energy fmax BFGS: 0 12:46:50 -58.659873 7.962505 BFGS: 1 12:46:51 -59.798297 7.743635 BFGS: 2 12:46:51 -60.900309 7.462614 BFGS: 3 12:46:51 -61.957338 7.112967 BFGS: 4 12:46:51 -62.959072 6.687300 BFGS: 5 12:46:51 -63.893476 6.176664 BFGS: 6 12:46:52 -64.748051 5.588714 BFGS: 7 12:46:52 -65.504399 4.882489 BFGS: 8 12:46:52 -66.147207 4.051506 BFGS: 9 12:46:52 -66.659404 3.092743 BFGS: 10 12:46:52 -67.024564 2.026541 BFGS: 11 12:46:53 -67.222544 0.784084 BFGS: 12 12:46:53 -67.249621 0.108818 BFGS: 13 12:46:53 -67.250087 0.088495 BFGS: 14 12:46:53 -67.250178 0.052885 BFGS: 15 12:46:53 -67.250458 0.064764 BFGS: 16 12:46:54 -67.253444 0.157696 BFGS: 17 12:46:54 -67.265203 0.315809 BFGS: 18 12:46:54 -67.305414 0.594794 BFGS: 19 12:46:54 -67.370368 0.883529 BFGS: 20 12:46:54 -67.459555 1.172054 BFGS: 21 12:46:55 -67.573281 1.470591 BFGS: 22 12:46:55 -67.711607 1.786044 BFGS: 23 12:46:55 -67.874481 2.090497 BFGS: 24 12:46:55 -68.062649 2.408943 BFGS: 25 12:46:55 -68.276688 2.723962 BFGS: 26 12:46:56 -68.520518 3.085480 BFGS: 27 12:46:56 -68.787327 3.428314 BFGS: 28 12:46:56 -69.081383 3.784662 BFGS: 29 12:46:56 -69.403446 4.181136 BFGS: 30 12:46:57 -69.754294 4.555310 BFGS: 31 12:46:57 -70.136301 4.948904 BFGS: 32 12:46:57 -70.548919 5.352913 BFGS: 33 12:46:57 -70.995300 5.824203 BFGS: 34 12:46:57 -71.473825 6.251675 BFGS: 35 12:46:58 -71.988646 6.691957 BFGS: 36 12:46:58 -72.539078 7.143783 BFGS: 37 12:46:58 -73.126178 7.604859 BFGS: 38 12:46:58 -73.750907 8.072495 BFGS: 39 12:46:59 -74.414454 8.567128 BFGS: 40 12:46:59 -75.115298 9.027246 BFGS: 41 12:46:59 -75.856154 9.485488 BFGS: 42 12:46:59 -76.634858 9.948781 BFGS: 43 12:46:59 -77.447948 10.353629 BFGS: 44 12:47:00 -78.296407 10.723390 BFGS: 45 12:47:00 -79.172390 11.028936 BFGS: 46 12:47:00 -80.071748 11.301273 BFGS: 47 12:47:00 -80.984209 11.421317 BFGS: 48 12:47:01 -81.898283 11.390213 BFGS: 49 12:47:01 -82.791937 11.342103 BFGS: 50 12:47:01 -83.701758 10.959092 BFGS: 51 12:47:01 -84.578070 10.421456 BFGS: 52 12:47:02 -85.430223 9.648825 BFGS: 53 12:47:02 -86.236371 8.598586 BFGS: 54 12:47:02 -86.993298 7.238074 BFGS: 55 12:47:03 -87.689252 5.513338 BFGS: 56 12:47:03 -88.325596 3.357821 BFGS: 57 12:47:03 -88.920832 2.419995 BFGS: 58 12:47:03 -89.393836 2.439302 BFGS: 59 12:47:04 -89.835259 3.858850 BFGS: 60 12:47:04 -90.292220 6.077670 BFGS: 61 12:47:04 -90.861951 7.448922 BFGS: 62 12:47:04 -91.581535 7.923977 BFGS: 63 12:47:05 -92.141952 9.251300 BFGS: 64 12:47:05 -93.262883 9.194421 BFGS: 65 12:47:05 -94.440564 8.919828 BFGS: 66 12:47:06 -95.734823 8.650699 BFGS: 67 12:47:06 -97.104749 8.402545 BFGS: 68 12:47:06 -98.538572 8.197175 BFGS: 69 12:47:06 -100.009156 8.135158 BFGS: 70 12:47:06 -101.481912 8.149401 BFGS: 71 12:47:07 -102.926590 8.202865 BFGS: 72 12:47:07 -104.309701 8.170782 BFGS: 73 12:47:07 -105.595352 7.934648 BFGS: 74 12:47:08 -106.741284 7.556463 BFGS: 75 12:47:08 -107.703081 6.790588 BFGS: 76 12:47:08 -108.449473 5.676307 BFGS: 77 12:47:09 -108.948029 4.101873 BFGS: 78 12:47:09 -109.177652 1.978882 BFGS: 79 12:47:09 -109.196035 1.083516 BFGS: 80 12:47:09 -109.203881 0.659494 BFGS: 81 12:47:10 -109.212733 0.122091 BFGS: 82 12:47:10 -109.214489 0.054635 BFGS: 83 12:47:10 -109.214635 0.027719 BFGS: 84 12:47:10 -109.214642 0.000639 BFGS: 85 12:47:11 -109.214642 0.000023 BFGS: 86 12:47:11 -109.214642 0.000005 BFGS: 87 12:47:11 -109.214642 0.000000 BFGS: 88 12:47:11 -109.214642 0.000000 Minimization converged after 88 steps. Maximum force component: 2.2024450571823824e-09 eV/Angstrom Maximum stress component: 1.0958246961063677e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[3.18919700e-34 0.00000000e+00 1.24983804e-01] [5.61315762e-35 0.00000000e+00 6.24983804e-01] [2.34878474e-36 0.00000000e+00 8.75016196e-01] [1.38733703e-34 0.00000000e+00 3.75016196e-01] [3.33333333e-01 6.66666667e-01 3.33000612e-02] [6.66666667e-01 3.33333333e-01 5.33300061e-01] [6.66666667e-01 3.33333333e-01 9.66699939e-01] [3.33333333e-01 6.66666667e-01 4.66699939e-01]] cellpar = Cell([[3.7707674799353934, -1.8899651260197073e-17, 2.153736003902616e-28], [-1.8853837399676967, 3.2655804293882804, 4.3074720341248525e-28], [4.579633707320679e-28, 1.3220263286823579e-27, 9.124143517971193]]) forces = [[ 3.96614795e-30 -3.43478530e-30 -2.20244506e-09] [-6.75484603e-30 2.46875138e-30 -2.20244506e-09] [-3.09855306e-30 2.36141499e-30 2.20244506e-09] [ 3.47037967e-30 8.58696564e-31 2.20244506e-09] [-4.70980087e-30 8.15761419e-30 -9.38902478e-10] [ 2.47884253e-29 -8.58696258e-30 -9.38902478e-10] [ 2.08222774e-29 -8.58696231e-30 9.38902478e-10] [-2.47884253e-29 8.58696258e-30 9.38902478e-10]] stress = [-1.09582470e-10 -1.09582470e-10 2.04824877e-11 -4.41269508e-33 -2.54387539e-38 -2.65167252e-27] energy per atom = -13.651830279784386 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0