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 15:44:00 -58.659873 7.9625 BFGS: 1 15:44:01 -59.798297 7.7436 BFGS: 2 15:44:01 -60.900309 7.4626 BFGS: 3 15:44:01 -61.957338 7.1130 BFGS: 4 15:44:01 -62.959072 6.6873 BFGS: 5 15:44:01 -63.893476 6.1767 BFGS: 6 15:44:01 -64.748051 5.5887 BFGS: 7 15:44:01 -65.504399 4.8825 BFGS: 8 15:44:01 -66.147207 4.0515 BFGS: 9 15:44:01 -66.659404 3.0927 BFGS: 10 15:44:01 -67.024564 2.0265 BFGS: 11 15:44:01 -67.222544 0.7841 BFGS: 12 15:44:01 -67.249621 0.1088 BFGS: 13 15:44:01 -67.250087 0.0885 BFGS: 14 15:44:01 -67.250178 0.0529 BFGS: 15 15:44:01 -67.250458 0.0648 BFGS: 16 15:44:01 -67.253444 0.1577 BFGS: 17 15:44:01 -67.265203 0.3158 BFGS: 18 15:44:01 -67.305414 0.5948 BFGS: 19 15:44:01 -67.370368 0.8835 BFGS: 20 15:44:01 -67.459555 1.1721 BFGS: 21 15:44:01 -67.573281 1.4706 BFGS: 22 15:44:01 -67.711607 1.7860 BFGS: 23 15:44:01 -67.874481 2.0905 BFGS: 24 15:44:01 -68.062649 2.4089 BFGS: 25 15:44:01 -68.276688 2.7240 BFGS: 26 15:44:01 -68.520518 3.0855 BFGS: 27 15:44:01 -68.787327 3.4283 BFGS: 28 15:44:01 -69.081383 3.7847 BFGS: 29 15:44:01 -69.403446 4.1811 BFGS: 30 15:44:01 -69.754294 4.5553 BFGS: 31 15:44:01 -70.136301 4.9489 BFGS: 32 15:44:01 -70.548919 5.3529 BFGS: 33 15:44:01 -70.995300 5.8242 BFGS: 34 15:44:01 -71.473825 6.2517 BFGS: 35 15:44:01 -71.988646 6.6920 BFGS: 36 15:44:01 -72.539078 7.1438 BFGS: 37 15:44:01 -73.126178 7.6049 BFGS: 38 15:44:01 -73.750907 8.0725 BFGS: 39 15:44:01 -74.414454 8.5671 BFGS: 40 15:44:01 -75.115298 9.0272 BFGS: 41 15:44:01 -75.856154 9.4855 BFGS: 42 15:44:01 -76.634858 9.9488 BFGS: 43 15:44:01 -77.447948 10.3536 BFGS: 44 15:44:01 -78.296407 10.7234 BFGS: 45 15:44:01 -79.172390 11.0289 BFGS: 46 15:44:01 -80.071748 11.3013 BFGS: 47 15:44:01 -80.984209 11.4213 BFGS: 48 15:44:01 -81.898283 11.3902 BFGS: 49 15:44:01 -82.791937 11.3421 BFGS: 50 15:44:01 -83.701758 10.9591 BFGS: 51 15:44:01 -84.578070 10.4215 BFGS: 52 15:44:01 -85.430223 9.6488 BFGS: 53 15:44:01 -86.236371 8.5986 BFGS: 54 15:44:01 -86.993298 7.2381 BFGS: 55 15:44:01 -87.689252 5.5133 BFGS: 56 15:44:01 -88.325596 3.3578 BFGS: 57 15:44:02 -88.920832 2.4200 BFGS: 58 15:44:02 -89.393836 2.4393 BFGS: 59 15:44:02 -89.835259 3.8588 BFGS: 60 15:44:02 -90.292220 6.0777 BFGS: 61 15:44:02 -90.861951 7.4489 BFGS: 62 15:44:02 -91.581535 7.9240 BFGS: 63 15:44:02 -92.141952 9.2513 BFGS: 64 15:44:02 -93.262883 9.1944 BFGS: 65 15:44:02 -94.440564 8.9198 BFGS: 66 15:44:02 -95.734823 8.6507 BFGS: 67 15:44:02 -97.104749 8.4025 BFGS: 68 15:44:02 -98.538572 8.1972 BFGS: 69 15:44:02 -100.009156 8.1352 BFGS: 70 15:44:02 -101.481912 8.1494 BFGS: 71 15:44:02 -102.926590 8.2029 BFGS: 72 15:44:02 -104.309701 8.1708 BFGS: 73 15:44:02 -105.595352 7.9346 BFGS: 74 15:44:02 -106.741284 7.5565 BFGS: 75 15:44:02 -107.703081 6.7906 BFGS: 76 15:44:02 -108.449473 5.6763 BFGS: 77 15:44:02 -108.948029 4.1019 BFGS: 78 15:44:02 -109.177652 1.9789 BFGS: 79 15:44:02 -109.196035 1.0835 BFGS: 80 15:44:02 -109.203881 0.6595 BFGS: 81 15:44:02 -109.212733 0.1221 BFGS: 82 15:44:02 -109.214489 0.0546 BFGS: 83 15:44:02 -109.214635 0.0277 BFGS: 84 15:44:02 -109.214642 0.0006 BFGS: 85 15:44:02 -109.214642 0.0000 BFGS: 86 15:44:03 -109.214642 0.0000 BFGS: 87 15:44:03 -109.214642 0.0000 BFGS: 88 15:44:03 -109.214642 0.0000 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