element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 15:36:56 -259.395464 0.2405 BFGS: 1 15:36:56 -259.406425 0.2409 BFGS: 2 15:36:56 -259.437727 0.2367 BFGS: 3 15:36:56 -259.445630 0.2315 BFGS: 4 15:36:56 -259.472689 0.2002 BFGS: 5 15:36:56 -259.479670 0.1900 BFGS: 6 15:36:56 -259.493514 0.1700 BFGS: 7 15:36:56 -259.507611 0.1504 BFGS: 8 15:36:56 -259.523787 0.1349 BFGS: 9 15:36:56 -259.538218 0.1530 BFGS: 10 15:36:56 -259.551454 0.1390 BFGS: 11 15:36:57 -259.564521 0.1122 BFGS: 12 15:36:57 -259.573749 0.0794 BFGS: 13 15:36:57 -259.577721 0.0606 BFGS: 14 15:36:57 -259.579188 0.0477 BFGS: 15 15:36:57 -259.580444 0.0401 BFGS: 16 15:36:57 -259.581975 0.0420 BFGS: 17 15:36:57 -259.583507 0.0487 BFGS: 18 15:36:57 -259.584718 0.0376 BFGS: 19 15:36:57 -259.585469 0.0261 BFGS: 20 15:36:57 -259.585880 0.0228 BFGS: 21 15:36:57 -259.586119 0.0162 BFGS: 22 15:36:57 -259.586276 0.0167 BFGS: 23 15:36:57 -259.586374 0.0171 BFGS: 24 15:36:57 -259.586425 0.0181 BFGS: 25 15:36:57 -259.586455 0.0188 BFGS: 26 15:36:57 -259.586488 0.0191 BFGS: 27 15:36:57 -259.586540 0.0191 BFGS: 28 15:36:57 -259.586612 0.0184 BFGS: 29 15:36:57 -259.586692 0.0167 BFGS: 30 15:36:57 -259.586760 0.0147 BFGS: 31 15:36:57 -259.586814 0.0131 BFGS: 32 15:36:57 -259.586862 0.0119 BFGS: 33 15:36:58 -259.586906 0.0114 BFGS: 34 15:36:58 -259.586949 0.0111 BFGS: 35 15:36:58 -259.586995 0.0110 BFGS: 36 15:36:58 -259.587055 0.0106 BFGS: 37 15:36:58 -259.587142 0.0129 BFGS: 38 15:36:58 -259.587267 0.0169 BFGS: 39 15:36:58 -259.587424 0.0182 BFGS: 40 15:36:58 -259.587571 0.0135 BFGS: 41 15:36:59 -259.587661 0.0103 BFGS: 42 15:36:59 -259.587698 0.0083 BFGS: 43 15:36:59 -259.587714 0.0064 BFGS: 44 15:36:59 -259.587726 0.0074 BFGS: 45 15:36:59 -259.587737 0.0068 BFGS: 46 15:36:59 -259.587744 0.0044 BFGS: 47 15:37:00 -259.587747 0.0017 BFGS: 48 15:37:00 -259.587748 0.0011 BFGS: 49 15:37:00 -259.587748 0.0010 BFGS: 50 15:37:00 -259.587748 0.0006 BFGS: 51 15:37:00 -259.587749 0.0002 BFGS: 52 15:37:00 -259.587749 0.0001 BFGS: 53 15:37:01 -259.587749 0.0000 BFGS: 54 15:37:01 -259.587749 0.0000 BFGS: 55 15:37:01 -259.587749 0.0000 BFGS: 56 15:37:01 -259.587749 0.0000 BFGS: 57 15:37:01 -259.587749 0.0000 BFGS: 58 15:37:01 -259.587749 0.0000 BFGS: 59 15:37:01 -259.587749 0.0000 BFGS: 60 15:37:02 -259.587749 0.0000 BFGS: 61 15:37:02 -259.587749 0.0000 BFGS: 62 15:37:02 -259.587749 0.0000 BFGS: 63 15:37:02 -259.587749 0.0000 BFGS: 64 15:37:02 -259.587749 0.0000 BFGS: 65 15:37:02 -259.587749 0.0000 Minimization converged after 65 steps. Maximum force component: 7.426466877646948e-09 eV/Angstrom Maximum stress component: 3.762816006739712e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 4.27619728e-01] [6.66666663e-01 3.33333337e-01 5.72380272e-01] [3.33333330e-01 6.66666670e-01 5.71915308e-01] [6.66666663e-01 3.33333337e-01 4.28084692e-01] [1.33704576e-01 8.66295424e-01 4.99836572e-01] [1.33704576e-01 2.67409161e-01 4.99836572e-01] [7.32590839e-01 8.66295424e-01 4.99836572e-01] [8.66295418e-01 1.33704582e-01 5.00163428e-01] [2.67409155e-01 1.33704582e-01 5.00163428e-01] [8.66295418e-01 7.32590845e-01 5.00163428e-01] [2.08089476e-01 7.91910524e-01 6.22548153e-01] [2.08089476e-01 4.16178962e-01 6.22548153e-01] [5.83821038e-01 7.91910524e-01 6.22548153e-01] [7.91910517e-01 2.08089483e-01 3.77451847e-01] [4.16178955e-01 2.08089483e-01 3.77451847e-01] [7.91910517e-01 5.83821045e-01 3.77451847e-01] [2.08021450e-01 7.91978550e-01 3.77093377e-01] [2.08021450e-01 4.16042911e-01 3.77093377e-01] [5.83957089e-01 7.91978550e-01 3.77093377e-01] [7.91978543e-01 2.08021457e-01 6.22906623e-01] [4.16042904e-01 2.08021457e-01 6.22906623e-01] [7.91978543e-01 5.83957096e-01 6.22906623e-01] [6.20310425e-01 4.15311529e-04 2.93609033e-01] [9.99584688e-01 6.19895123e-01 2.93609033e-01] [3.80104877e-01 3.79689575e-01 2.93609033e-01] [4.15304863e-04 6.20310431e-01 7.06390967e-01] [6.19895116e-01 9.99584695e-01 7.06390967e-01] [3.79689569e-01 3.80104884e-01 7.06390967e-01] [3.79689569e-01 9.99584695e-01 7.06390967e-01] [4.15304863e-04 3.80104884e-01 7.06390967e-01] [6.19895116e-01 6.20310431e-01 7.06390967e-01] [9.99584688e-01 3.79689575e-01 2.93609033e-01] [3.80104877e-01 4.15311529e-04 2.93609033e-01] [6.20310425e-01 6.19895123e-01 2.93609033e-01] [7.54785700e-01 7.55358382e-01 1.71604239e-01] [2.44641618e-01 9.99427327e-01 1.71604239e-01] [5.72672894e-04 2.45214300e-01 1.71604239e-01] [7.55358376e-01 7.54785706e-01 8.28395761e-01] [9.99427320e-01 2.44641624e-01 8.28395761e-01] [2.45214294e-01 5.72679561e-04 8.28395761e-01] [2.45214294e-01 2.44641624e-01 8.28395761e-01] [7.55358376e-01 5.72679561e-04 8.28395761e-01] [9.99427320e-01 7.54785706e-01 8.28395761e-01] [2.44641618e-01 2.45214300e-01 1.71604239e-01] [5.72672894e-04 7.55358382e-01 1.71604239e-01] [7.54785700e-01 9.99427327e-01 1.71604239e-01] [5.77686066e-01 9.10562191e-01 5.66880406e-02] [8.94378088e-02 6.67123885e-01 5.66880406e-02] [3.32876115e-01 4.22313934e-01 5.66880406e-02] [9.10562185e-01 5.77686072e-01 9.43311959e-01] [6.67123878e-01 8.94378155e-02 9.43311959e-01] [4.22313928e-01 3.32876122e-01 9.43311959e-01] [4.22313928e-01 8.94378155e-02 9.43311959e-01] [9.10562185e-01 3.32876122e-01 9.43311959e-01] [6.67123878e-01 5.77686072e-01 9.43311959e-01] [8.94378088e-02 4.22313934e-01 5.66880406e-02] [3.32876115e-01 9.10562191e-01 5.66880406e-02] [5.77686066e-01 6.67123885e-01 5.66880406e-02]] cellpar = Cell([[9.930825905641171, 3.4545571350587273e-18, 2.1617700148803175e-38], [-4.965412952820586, 8.600347514845835, -1.35216210668829e-38], [-1.4510932309105714e-36, 6.583995056765773e-37, 16.05594348799118]]) forces = [[-2.97085059e-47 1.34795375e-47 3.28716365e-10] [ 2.97085059e-47 -1.34795375e-47 -3.28716365e-10] [-6.18226475e-46 2.80505757e-46 6.84050421e-09] [ 6.18226475e-46 -2.80505757e-46 -6.84050421e-09] [-6.46831736e-10 3.73448477e-10 -2.98742344e-09] [ 5.85738870e-26 -7.46896953e-10 -2.98742344e-09] [ 6.46831736e-10 3.73448477e-10 -2.98742344e-09] [ 6.46831736e-10 -3.73448477e-10 2.98742344e-09] [-6.46831736e-10 -3.73448477e-10 2.98742344e-09] [-6.87509871e-27 7.46896953e-10 2.98742344e-09] [ 5.79823783e-09 -3.34761417e-09 -1.36747800e-09] [-1.17058824e-24 6.69522835e-09 -1.36747800e-09] [-5.79823783e-09 -3.34761417e-09 -1.36747800e-09] [-5.79823783e-09 3.34761417e-09 1.36747800e-09] [ 5.79823783e-09 3.34761417e-09 1.36747800e-09] [ 3.43407629e-25 -6.69522835e-09 1.36747800e-09] [-4.25809476e-09 2.45841216e-09 -8.94900559e-10] [ 9.09485397e-26 -4.91682431e-09 -8.94900559e-10] [ 4.25809476e-09 2.45841216e-09 -8.94900559e-10] [ 4.25809476e-09 -2.45841216e-09 8.94900559e-10] [-4.25809476e-09 -2.45841216e-09 8.94900559e-10] [ 9.35874792e-25 4.91682431e-09 8.94900559e-10] [ 1.03215661e-09 -2.13462357e-09 -6.49489971e-10] [ 1.33255993e-09 1.96118562e-09 -6.49489971e-10] [-2.36471654e-09 1.73437942e-10 -6.49489971e-10] [-2.36471654e-09 -1.73437942e-10 6.49489971e-10] [ 1.03215661e-09 2.13462357e-09 6.49489971e-10] [ 1.33255993e-09 -1.96118562e-09 6.49489971e-10] [-1.03215661e-09 2.13462357e-09 6.49489971e-10] [-1.33255993e-09 -1.96118562e-09 6.49489971e-10] [ 2.36471654e-09 -1.73437942e-10 6.49489971e-10] [ 2.36471654e-09 1.73437942e-10 -6.49489971e-10] [-1.03215661e-09 -2.13462357e-09 -6.49489971e-10] [-1.33255993e-09 1.96118562e-09 -6.49489971e-10] [-4.91301622e-09 5.73881407e-09 2.05488884e-09] [-2.51345066e-09 -7.12420389e-09 2.05488884e-09] [ 7.42646688e-09 1.38538982e-09 2.05488884e-09] [ 7.42646688e-09 -1.38538982e-09 -2.05488884e-09] [-4.91301622e-09 -5.73881407e-09 -2.05488884e-09] [-2.51345066e-09 7.12420389e-09 -2.05488884e-09] [ 4.91301622e-09 -5.73881407e-09 -2.05488884e-09] [ 2.51345066e-09 7.12420389e-09 -2.05488884e-09] [-7.42646688e-09 -1.38538982e-09 -2.05488884e-09] [-7.42646688e-09 1.38538982e-09 2.05488884e-09] [ 4.91301622e-09 5.73881407e-09 2.05488884e-09] [ 2.51345066e-09 -7.12420389e-09 2.05488884e-09] [-5.86078241e-09 -3.76208453e-09 1.29039160e-09] [ 6.18845198e-09 -3.19454419e-09 1.29039160e-09] [-3.27669571e-10 6.95662872e-09 1.29039160e-09] [-3.27669571e-10 -6.95662872e-09 -1.29039160e-09] [-5.86078241e-09 3.76208453e-09 -1.29039160e-09] [ 6.18845198e-09 3.19454419e-09 -1.29039160e-09] [ 5.86078241e-09 3.76208453e-09 -1.29039160e-09] [-6.18845198e-09 3.19454419e-09 -1.29039160e-09] [ 3.27669571e-10 -6.95662872e-09 -1.29039160e-09] [ 3.27669571e-10 6.95662872e-09 1.29039160e-09] [ 5.86078241e-09 -3.76208453e-09 1.29039160e-09] [-6.18845198e-09 -3.19454419e-09 1.29039160e-09]] stress = [ 2.39449313e-11 2.39449313e-11 -3.76281601e-11 -1.90426484e-33 -3.29828345e-33 4.86339068e-27] energy per atom = -4.475650837234121 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0