element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP32_156_6a5b5c_6a5b5c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['3.7985', '13.077873', '0.10935696', '0.29685751', '0.48435488', '0.98432531', '0.67185678', '0.8593304', '0.93749921', '0.81251511', '0.62501192', '0.43750338', '0.25001461', '0.062523263', '0.046892124', '0.6093591', '0.23435486', '0.79685978', '0.42185574', '0.37501291', '0.75001239', '0.56252599', '0.18750056', '1.3868334e-05', '0.35935763', '0.54685801', '0.92189232', '0.17185533', '0.73435731', '0.3125244', '0.12501113', '0.5000149', '0.68750117', '0.87501115'] Parameter values for parameter set 1: ['3.798', '13.086151', '0.10935814', '0.35933078', '0.48432665', '0.60932788', '0.98432645', '0.73435543', '0.93749454', '0.68750359', '0.56251577', '0.43749948', '0.31251544', '0.062523206', '0.79682959', '0.92185544', '0.54689393', '0.17182663', '0.29685888', '0.87501349', '0.12500343', '0.75000709', '0.25001373', '0.5000129', '0.85939427', '0.046892703', '0.23439126', '0.42189354', '0.67189222', '0.37501085', '0.62501162', '0.18750033', '0.81252613', '1.4621651e-05'] Parameter values for parameter set 2: ['3.7984', '13.080455', '0.1093573', '0.29682699', '0.42185505', '0.98432227', '0.67182314', '0.7968573', '0.93749411', '0.750017', '0.62500349', '0.37501331', '0.25000707', '0.062526685', '0.73439266', '0.92185616', '0.17185613', '0.54689736', '0.35939767', '0.87501102', '0.12501034', '0.68750323', '0.31252552', '0.50001468', '0.04689484', '0.23435614', '0.4843236', '0.60935865', '0.85936016', '0.43749048', '0.56252705', '0.18749766', '1.6667905e-05', '0.81252627'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.0935696e-01] [0.0000000e+00 0.0000000e+00 2.9685751e-01] [0.0000000e+00 0.0000000e+00 4.8435488e-01] [0.0000000e+00 0.0000000e+00 9.8432531e-01] [0.0000000e+00 0.0000000e+00 6.7185678e-01] [0.0000000e+00 0.0000000e+00 8.5933040e-01] [3.3333333e-01 6.6666667e-01 4.6892124e-02] [3.3333333e-01 6.6666667e-01 6.0935910e-01] [3.3333333e-01 6.6666667e-01 2.3435486e-01] [3.3333333e-01 6.6666667e-01 7.9685978e-01] [3.3333333e-01 6.6666667e-01 4.2185574e-01] [6.6666667e-01 3.3333333e-01 3.5935763e-01] [6.6666667e-01 3.3333333e-01 5.4685801e-01] [6.6666667e-01 3.3333333e-01 9.2189232e-01] [6.6666667e-01 3.3333333e-01 1.7185533e-01] [6.6666667e-01 3.3333333e-01 7.3435731e-01] [0.0000000e+00 0.0000000e+00 9.3749921e-01] [0.0000000e+00 0.0000000e+00 8.1251511e-01] [0.0000000e+00 0.0000000e+00 6.2501192e-01] [0.0000000e+00 0.0000000e+00 4.3750338e-01] [0.0000000e+00 0.0000000e+00 2.5001461e-01] [0.0000000e+00 0.0000000e+00 6.2523263e-02] [3.3333333e-01 6.6666667e-01 3.7501291e-01] [3.3333333e-01 6.6666667e-01 7.5001239e-01] [3.3333333e-01 6.6666667e-01 5.6252599e-01] [3.3333333e-01 6.6666667e-01 1.8750056e-01] [3.3333333e-01 6.6666667e-01 1.3868334e-05] [6.6666667e-01 3.3333333e-01 3.1252440e-01] [6.6666667e-01 3.3333333e-01 1.2501113e-01] [6.6666667e-01 3.3333333e-01 5.0001490e-01] [6.6666667e-01 3.3333333e-01 6.8750117e-01] [6.6666667e-01 3.3333333e-01 8.7501115e-01]] spacegroup = 156 cell = [[3.7985, 0, 0], [-1.89925, 3.2895974962752, 0], [0, 0, 49.6763]] ========================================= Step Time Energy fmax BFGS: 0 15:32:57 -98.506765 0.1937 BFGS: 1 15:32:57 -98.508388 0.1914 BFGS: 2 15:32:57 -98.531466 0.1444 BFGS: 3 15:32:57 -98.546014 0.1619 BFGS: 4 15:32:57 -98.554559 0.1579 BFGS: 5 15:32:57 -98.557981 0.1155 BFGS: 6 15:32:57 -98.559096 0.0799 BFGS: 7 15:32:57 -98.559703 0.0445 BFGS: 8 15:32:57 -98.559880 0.0379 BFGS: 9 15:32:57 -98.559994 0.0315 BFGS: 10 15:32:57 -98.560058 0.0159 BFGS: 11 15:32:57 -98.560082 0.0077 BFGS: 12 15:32:57 -98.560088 0.0041 BFGS: 13 15:32:57 -98.560091 0.0034 BFGS: 14 15:32:57 -98.560092 0.0031 BFGS: 15 15:32:57 -98.560094 0.0027 BFGS: 16 15:32:57 -98.560095 0.0025 BFGS: 17 15:32:57 -98.560097 0.0025 BFGS: 18 15:32:57 -98.560098 0.0027 BFGS: 19 15:32:57 -98.560099 0.0029 BFGS: 20 15:32:57 -98.560100 0.0031 BFGS: 21 15:32:58 -98.560102 0.0034 BFGS: 22 15:32:58 -98.560104 0.0043 BFGS: 23 15:32:58 -98.560107 0.0044 BFGS: 24 15:32:58 -98.560110 0.0048 BFGS: 25 15:32:58 -98.560113 0.0040 BFGS: 26 15:32:58 -98.560115 0.0049 BFGS: 27 15:32:58 -98.560119 0.0070 BFGS: 28 15:32:58 -98.560123 0.0071 BFGS: 29 15:32:58 -98.560127 0.0047 BFGS: 30 15:32:58 -98.560129 0.0030 BFGS: 31 15:32:58 -98.560130 0.0022 BFGS: 32 15:32:58 -98.560131 0.0013 BFGS: 33 15:32:58 -98.560131 0.0014 BFGS: 34 15:32:58 -98.560132 0.0014 BFGS: 35 15:32:58 -98.560132 0.0008 BFGS: 36 15:32:58 -98.560132 0.0007 BFGS: 37 15:32:58 -98.560132 0.0005 BFGS: 38 15:32:58 -98.560132 0.0005 BFGS: 39 15:32:58 -98.560132 0.0004 BFGS: 40 15:32:58 -98.560132 0.0003 BFGS: 41 15:32:58 -98.560132 0.0002 BFGS: 42 15:32:58 -98.560132 0.0002 BFGS: 43 15:32:58 -98.560132 0.0002 BFGS: 44 15:32:58 -98.560132 0.0002 BFGS: 45 15:32:58 -98.560132 0.0002 BFGS: 46 15:32:58 -98.560132 0.0002 BFGS: 47 15:32:58 -98.560132 0.0001 BFGS: 48 15:32:58 -98.560132 0.0001 BFGS: 49 15:32:58 -98.560132 0.0000 BFGS: 50 15:32:58 -98.560132 0.0000 BFGS: 51 15:32:58 -98.560132 0.0000 BFGS: 52 15:32:58 -98.560132 0.0001 BFGS: 53 15:32:58 -98.560132 0.0001 BFGS: 54 15:32:58 -98.560132 0.0001 BFGS: 55 15:32:58 -98.560132 0.0000 BFGS: 56 15:32:58 -98.560132 0.0000 BFGS: 57 15:32:58 -98.560132 0.0000 BFGS: 58 15:32:58 -98.560132 0.0000 BFGS: 59 15:32:58 -98.560132 0.0000 BFGS: 60 15:32:59 -98.560132 0.0000 BFGS: 61 15:32:59 -98.560132 0.0000 BFGS: 62 15:32:59 -98.560132 0.0000 BFGS: 63 15:32:59 -98.560132 0.0000 BFGS: 64 15:32:59 -98.560132 0.0000 BFGS: 65 15:32:59 -98.560132 0.0000 BFGS: 66 15:32:59 -98.560132 0.0000 BFGS: 67 15:32:59 -98.560132 0.0000 BFGS: 68 15:32:59 -98.560132 0.0000 BFGS: 69 15:32:59 -98.560132 0.0000 BFGS: 70 15:32:59 -98.560132 0.0000 BFGS: 71 15:32:59 -98.560132 0.0000 BFGS: 72 15:32:59 -98.560132 0.0000 BFGS: 73 15:32:59 -98.560132 0.0000 BFGS: 74 15:32:59 -98.560132 0.0000 BFGS: 75 15:32:59 -98.560132 0.0000 BFGS: 76 15:32:59 -98.560132 0.0000 BFGS: 77 15:32:59 -98.560132 0.0000 BFGS: 78 15:32:59 -98.560132 0.0000 BFGS: 79 15:32:59 -98.560132 0.0000 BFGS: 80 15:32:59 -98.560132 0.0000 BFGS: 81 15:32:59 -98.560132 0.0000 BFGS: 82 15:32:59 -98.560132 0.0000 BFGS: 83 15:32:59 -98.560132 0.0000 BFGS: 84 15:32:59 -98.560132 0.0000 BFGS: 85 15:32:59 -98.560132 0.0000 BFGS: 86 15:32:59 -98.560132 0.0000 BFGS: 87 15:32:59 -98.560132 0.0000 BFGS: 88 15:32:59 -98.560132 0.0000 BFGS: 89 15:32:59 -98.560132 0.0000 BFGS: 90 15:32:59 -98.560132 0.0000 BFGS: 91 15:32:59 -98.560132 0.0000 BFGS: 92 15:32:59 -98.560132 0.0000 BFGS: 93 15:32:59 -98.560132 0.0000 BFGS: 94 15:32:59 -98.560132 0.0000 BFGS: 95 15:32:59 -98.560132 0.0000 BFGS: 96 15:32:59 -98.560132 0.0000 BFGS: 97 15:32:59 -98.560132 0.0000 BFGS: 98 15:32:59 -98.560132 0.0000 BFGS: 99 15:32:59 -98.560132 0.0000 BFGS: 100 15:32:59 -98.560132 0.0000 BFGS: 101 15:32:59 -98.560132 0.0000 BFGS: 102 15:32:59 -98.560132 0.0000 BFGS: 103 15:32:59 -98.560132 0.0000 BFGS: 104 15:32:59 -98.560132 0.0000 BFGS: 105 15:32:59 -98.560132 0.0000 BFGS: 106 15:32:59 -98.560132 0.0000 BFGS: 107 15:32:59 -98.560132 0.0000 BFGS: 108 15:32:59 -98.560132 0.0000 BFGS: 109 15:33:00 -98.560132 0.0000 BFGS: 110 15:33:00 -98.560132 0.0000 BFGS: 111 15:33:00 -98.560132 0.0000 BFGS: 112 15:33:00 -98.560132 0.0000 BFGS: 113 15:33:00 -98.560132 0.0000 BFGS: 114 15:33:00 -98.560132 0.0000 BFGS: 115 15:33:00 -98.560132 0.0000 BFGS: 116 15:33:00 -98.560132 0.0000 BFGS: 117 15:33:00 -98.560132 0.0000 BFGS: 118 15:33:00 -98.560132 0.0000 BFGS: 119 15:33:00 -98.560132 0.0000 BFGS: 120 15:33:00 -98.560132 0.0000 BFGS: 121 15:33:00 -98.560132 0.0000 BFGS: 122 15:33:00 -98.560132 0.0000 BFGS: 123 15:33:00 -98.560132 0.0000 BFGS: 124 15:33:00 -98.560132 0.0000 BFGS: 125 15:33:00 -98.560132 0.0000 BFGS: 126 15:33:00 -98.560132 0.0000 BFGS: 127 15:33:00 -98.560132 0.0000 BFGS: 128 15:33:00 -98.560132 0.0000 BFGS: 129 15:33:00 -98.560132 0.0000 BFGS: 130 15:33:00 -98.560132 0.0000 BFGS: 131 15:33:00 -98.560132 0.0000 BFGS: 132 15:33:00 -98.560132 0.0000 BFGS: 133 15:33:00 -98.560132 0.0000 Minimization converged after 133 steps. Maximum force component: 9.739360146542668e-09 eV/Angstrom Maximum stress component: 1.7900468147361605e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 1.09372500e-01] [7.91651249e-36 0.00000000e+00 2.96872500e-01] [0.00000000e+00 1.26784164e-37 4.84372500e-01] [0.00000000e+00 2.15630319e-36 9.84372500e-01] [1.17426898e-37 0.00000000e+00 6.71872500e-01] [1.90552532e-36 0.00000000e+00 8.59372500e-01] [3.33333333e-01 6.66666667e-01 4.68725002e-02] [3.33333333e-01 6.66666667e-01 6.09372500e-01] [3.33333333e-01 6.66666667e-01 2.34372500e-01] [3.33333333e-01 6.66666667e-01 7.96872500e-01] [3.33333333e-01 6.66666667e-01 4.21872500e-01] [6.66666667e-01 3.33333333e-01 3.59372500e-01] [6.66666667e-01 3.33333333e-01 5.46872500e-01] [6.66666667e-01 3.33333333e-01 9.21872500e-01] [6.66666667e-01 3.33333333e-01 1.71872500e-01] [6.66666667e-01 3.33333333e-01 7.34372500e-01] [8.44575305e-37 0.00000000e+00 9.37497500e-01] [0.00000000e+00 2.89502242e-36 8.12497500e-01] [0.00000000e+00 6.00699807e-37 6.24997500e-01] [2.30880512e-36 0.00000000e+00 4.37497500e-01] [3.76804867e-37 0.00000000e+00 2.49997500e-01] [0.00000000e+00 1.53016495e-36 6.24975002e-02] [3.33333333e-01 6.66666667e-01 3.74997500e-01] [3.33333333e-01 6.66666667e-01 7.49997500e-01] [3.33333333e-01 6.66666667e-01 5.62497500e-01] [3.33333333e-01 6.66666667e-01 1.87497500e-01] [3.33333333e-01 6.66666667e-01 9.99997500e-01] [6.66666667e-01 3.33333333e-01 3.12497500e-01] [6.66666667e-01 3.33333333e-01 1.24997500e-01] [6.66666667e-01 3.33333333e-01 4.99997500e-01] [6.66666667e-01 3.33333333e-01 6.87497500e-01] [6.66666667e-01 3.33333333e-01 8.74997500e-01]] cellpar = Cell([[3.822618442525843, -7.33964223645239e-19, -9.697747028120804e-35], [-1.9113092212629215, 3.310484680202295, -1.9395871996048994e-34], [-1.2670368620817536e-33, -3.657311276566986e-33, 49.93847821608095]]) forces = [[-1.21653066e-43 -3.51152475e-43 4.79478472e-09] [ 2.05711078e-43 5.93786547e-43 -8.10781318e-09] [ 1.82549941e-43 5.26931755e-43 -7.19494950e-09] [ 6.65158096e-44 1.91998377e-43 -2.62162721e-09] [-1.27679274e-43 -3.68547168e-43 5.03229923e-09] [-2.88083410e-44 -8.31554895e-44 1.13544030e-09] [ 1.14797137e-43 3.31362785e-43 -4.52456791e-09] [-1.67624749e-44 -4.83850077e-44 6.60669402e-10] [-2.01034283e-30 1.74100796e-30 -6.45474669e-09] [-2.01034283e-30 1.74100796e-30 -6.84787133e-09] [-3.82699124e-44 -1.10466385e-43 1.50835484e-09] [-2.47106615e-43 -7.13275073e-43 9.73936015e-09] [ 1.45375094e-44 4.19626286e-44 -5.72975515e-10] [-1.52077496e-43 -4.38972817e-43 5.99392089e-09] [-1.55526501e-43 -4.48928397e-43 6.12985859e-09] [ 2.88819061e-44 8.33678357e-44 -1.13833976e-09] [-1.97100717e-44 -5.68932677e-44 7.76844790e-10] [-2.01034283e-30 1.74100796e-30 2.16462535e-10] [-6.13862283e-44 -1.77191802e-43 2.41945197e-09] [-2.01034283e-30 1.74100796e-30 -4.32327220e-09] [ 1.98601502e-43 5.73264705e-43 -7.82759925e-09] [ 2.01034283e-30 -1.74100796e-30 -3.99577139e-09] [-1.74073494e-43 -5.02464428e-43 6.86086226e-09] [ 9.27246869e-44 2.67650495e-43 -3.65461329e-09] [-4.52101538e-44 -1.30499443e-43 1.78189471e-09] [-6.89447890e-44 -1.99009643e-43 2.71736202e-09] [ 1.92273040e-43 5.54997552e-43 -7.57817179e-09] [-7.29514986e-44 -2.10575040e-43 2.87528085e-09] [-1.86798130e-43 -5.39194184e-43 7.36238591e-09] [ 4.46366152e-44 1.28843920e-43 -1.75928949e-09] [ 5.77420542e-45 1.66672867e-44 -2.27582196e-10] [ 5.02585707e-31 -4.35251990e-31 6.82395725e-09]] stress = [ 1.23067817e-11 1.23067817e-11 1.79004681e-11 5.03213656e-41 1.74318324e-41 -6.88468216e-27] energy per atom = -3.080004130545881 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.0935814e-01] [0.0000000e+00 0.0000000e+00 3.5933078e-01] [0.0000000e+00 0.0000000e+00 4.8432665e-01] [0.0000000e+00 0.0000000e+00 6.0932788e-01] [0.0000000e+00 0.0000000e+00 9.8432645e-01] [0.0000000e+00 0.0000000e+00 7.3435543e-01] [6.6666667e-01 3.3333333e-01 7.9682959e-01] [6.6666667e-01 3.3333333e-01 9.2185544e-01] [6.6666667e-01 3.3333333e-01 5.4689393e-01] [6.6666667e-01 3.3333333e-01 1.7182663e-01] [6.6666667e-01 3.3333333e-01 2.9685888e-01] [3.3333333e-01 6.6666667e-01 8.5939427e-01] [3.3333333e-01 6.6666667e-01 4.6892703e-02] [3.3333333e-01 6.6666667e-01 2.3439126e-01] [3.3333333e-01 6.6666667e-01 4.2189354e-01] [3.3333333e-01 6.6666667e-01 6.7189222e-01] [0.0000000e+00 0.0000000e+00 9.3749454e-01] [0.0000000e+00 0.0000000e+00 6.8750359e-01] [0.0000000e+00 0.0000000e+00 5.6251577e-01] [0.0000000e+00 0.0000000e+00 4.3749948e-01] [0.0000000e+00 0.0000000e+00 3.1251544e-01] [0.0000000e+00 0.0000000e+00 6.2523206e-02] [6.6666667e-01 3.3333333e-01 8.7501349e-01] [6.6666667e-01 3.3333333e-01 1.2500343e-01] [6.6666667e-01 3.3333333e-01 7.5000709e-01] [6.6666667e-01 3.3333333e-01 2.5001373e-01] [6.6666667e-01 3.3333333e-01 5.0001290e-01] [3.3333333e-01 6.6666667e-01 3.7501085e-01] [3.3333333e-01 6.6666667e-01 6.2501162e-01] [3.3333333e-01 6.6666667e-01 1.8750033e-01] [3.3333333e-01 6.6666667e-01 8.1252613e-01] [3.3333333e-01 6.6666667e-01 1.4621651e-05]] spacegroup = 156 cell = [[3.798, 0, 0], [-1.899, 3.2891644835733, 0], [0, 0, 49.7012]] ========================================= Step Time Energy fmax BFGS: 0 15:33:03 -98.507904 0.1971 BFGS: 1 15:33:03 -98.509573 0.1923 BFGS: 2 15:33:03 -98.529486 0.1593 BFGS: 3 15:33:03 -98.540572 0.2270 BFGS: 4 15:33:03 -98.550274 0.2036 BFGS: 5 15:33:03 -98.556700 0.1189 BFGS: 6 15:33:03 -98.558598 0.0726 BFGS: 7 15:33:03 -98.559215 0.0567 BFGS: 8 15:33:03 -98.559552 0.0323 BFGS: 9 15:33:03 -98.559814 0.0306 BFGS: 10 15:33:03 -98.559954 0.0189 BFGS: 11 15:33:03 -98.560004 0.0133 BFGS: 12 15:33:03 -98.560021 0.0078 BFGS: 13 15:33:04 -98.560028 0.0054 BFGS: 14 15:33:04 -98.560034 0.0055 BFGS: 15 15:33:04 -98.560039 0.0062 BFGS: 16 15:33:04 -98.560043 0.0047 BFGS: 17 15:33:04 -98.560045 0.0043 BFGS: 18 15:33:04 -98.560047 0.0042 BFGS: 19 15:33:04 -98.560049 0.0042 BFGS: 20 15:33:04 -98.560052 0.0065 BFGS: 21 15:33:04 -98.560057 0.0078 BFGS: 22 15:33:04 -98.560064 0.0072 BFGS: 23 15:33:05 -98.560073 0.0072 BFGS: 24 15:33:05 -98.560082 0.0079 BFGS: 25 15:33:05 -98.560090 0.0067 BFGS: 26 15:33:05 -98.560099 0.0066 BFGS: 27 15:33:05 -98.560108 0.0069 BFGS: 28 15:33:05 -98.560118 0.0066 BFGS: 29 15:33:05 -98.560125 0.0045 BFGS: 30 15:33:05 -98.560128 0.0034 BFGS: 31 15:33:05 -98.560129 0.0027 BFGS: 32 15:33:05 -98.560130 0.0021 BFGS: 33 15:33:05 -98.560131 0.0023 BFGS: 34 15:33:06 -98.560131 0.0020 BFGS: 35 15:33:06 -98.560132 0.0015 BFGS: 36 15:33:06 -98.560132 0.0008 BFGS: 37 15:33:06 -98.560132 0.0007 BFGS: 38 15:33:06 -98.560132 0.0004 BFGS: 39 15:33:06 -98.560132 0.0003 BFGS: 40 15:33:06 -98.560132 0.0002 BFGS: 41 15:33:06 -98.560132 0.0001 BFGS: 42 15:33:06 -98.560132 0.0001 BFGS: 43 15:33:06 -98.560132 0.0001 BFGS: 44 15:33:07 -98.560132 0.0001 BFGS: 45 15:33:07 -98.560132 0.0001 BFGS: 46 15:33:07 -98.560132 0.0002 BFGS: 47 15:33:07 -98.560132 0.0001 BFGS: 48 15:33:07 -98.560132 0.0001 BFGS: 49 15:33:07 -98.560132 0.0001 BFGS: 50 15:33:07 -98.560132 0.0000 BFGS: 51 15:33:07 -98.560132 0.0000 BFGS: 52 15:33:07 -98.560132 0.0000 BFGS: 53 15:33:07 -98.560132 0.0000 BFGS: 54 15:33:07 -98.560132 0.0000 BFGS: 55 15:33:07 -98.560132 0.0000 BFGS: 56 15:33:07 -98.560132 0.0000 BFGS: 57 15:33:07 -98.560132 0.0000 BFGS: 58 15:33:07 -98.560132 0.0000 BFGS: 59 15:33:07 -98.560132 0.0000 BFGS: 60 15:33:07 -98.560132 0.0000 BFGS: 61 15:33:07 -98.560132 0.0000 BFGS: 62 15:33:07 -98.560132 0.0000 BFGS: 63 15:33:07 -98.560132 0.0000 BFGS: 64 15:33:07 -98.560132 0.0000 BFGS: 65 15:33:07 -98.560132 0.0000 BFGS: 66 15:33:07 -98.560132 0.0000 BFGS: 67 15:33:07 -98.560132 0.0000 BFGS: 68 15:33:07 -98.560132 0.0000 BFGS: 69 15:33:07 -98.560132 0.0000 BFGS: 70 15:33:07 -98.560132 0.0000 BFGS: 71 15:33:07 -98.560132 0.0000 BFGS: 72 15:33:07 -98.560132 0.0000 BFGS: 73 15:33:07 -98.560132 0.0000 BFGS: 74 15:33:07 -98.560132 0.0000 BFGS: 75 15:33:07 -98.560132 0.0000 BFGS: 76 15:33:07 -98.560132 0.0000 BFGS: 77 15:33:07 -98.560132 0.0000 BFGS: 78 15:33:07 -98.560132 0.0000 BFGS: 79 15:33:07 -98.560132 0.0000 BFGS: 80 15:33:07 -98.560132 0.0000 BFGS: 81 15:33:07 -98.560132 0.0000 BFGS: 82 15:33:07 -98.560132 0.0000 BFGS: 83 15:33:07 -98.560132 0.0000 BFGS: 84 15:33:07 -98.560132 0.0000 BFGS: 85 15:33:07 -98.560132 0.0000 BFGS: 86 15:33:07 -98.560132 0.0000 BFGS: 87 15:33:07 -98.560132 0.0000 BFGS: 88 15:33:07 -98.560132 0.0000 BFGS: 89 15:33:07 -98.560132 0.0000 BFGS: 90 15:33:07 -98.560132 0.0000 BFGS: 91 15:33:07 -98.560132 0.0000 BFGS: 92 15:33:07 -98.560132 0.0000 BFGS: 93 15:33:07 -98.560132 0.0000 BFGS: 94 15:33:07 -98.560132 0.0000 BFGS: 95 15:33:07 -98.560132 0.0000 BFGS: 96 15:33:07 -98.560132 0.0000 BFGS: 97 15:33:07 -98.560132 0.0000 BFGS: 98 15:33:07 -98.560132 0.0000 BFGS: 99 15:33:07 -98.560132 0.0000 BFGS: 100 15:33:07 -98.560132 0.0000 BFGS: 101 15:33:08 -98.560132 0.0000 Minimization converged after 101 steps. Maximum force component: 9.425204018203384e-09 eV/Angstrom Maximum stress component: 3.2077302174856868e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[2.00618235e-36 0.00000000e+00 1.09372500e-01] [6.81285664e-36 0.00000000e+00 3.59372500e-01] [0.00000000e+00 9.33877415e-36 4.84372500e-01] [0.00000000e+00 0.00000000e+00 6.09372500e-01] [0.00000000e+00 4.89314438e-36 9.84372500e-01] [3.02171040e-37 0.00000000e+00 7.34372500e-01] [6.66666667e-01 3.33333333e-01 7.96872500e-01] [6.66666667e-01 3.33333333e-01 9.21872500e-01] [6.66666667e-01 3.33333333e-01 5.46872500e-01] [6.66666667e-01 3.33333333e-01 1.71872500e-01] [6.66666667e-01 3.33333333e-01 2.96872500e-01] [3.33333333e-01 6.66666667e-01 8.59372500e-01] [3.33333333e-01 6.66666667e-01 4.68725004e-02] [3.33333333e-01 6.66666667e-01 2.34372500e-01] [3.33333333e-01 6.66666667e-01 4.21872500e-01] [3.33333333e-01 6.66666667e-01 6.71872500e-01] [3.68447276e-37 0.00000000e+00 9.37497500e-01] [5.67094317e-37 0.00000000e+00 6.87497500e-01] [2.23187416e-36 0.00000000e+00 5.62497500e-01] [0.00000000e+00 0.00000000e+00 4.37497500e-01] [2.89843789e-37 0.00000000e+00 3.12497500e-01] [1.09689205e-36 0.00000000e+00 6.24975003e-02] [6.66666667e-01 3.33333333e-01 8.74997500e-01] [6.66666667e-01 3.33333333e-01 1.24997500e-01] [6.66666667e-01 3.33333333e-01 7.49997500e-01] [6.66666667e-01 3.33333333e-01 2.49997500e-01] [6.66666667e-01 3.33333333e-01 4.99997500e-01] [3.33333333e-01 6.66666667e-01 3.74997500e-01] [3.33333333e-01 6.66666667e-01 6.24997500e-01] [3.33333333e-01 6.66666667e-01 1.87497500e-01] [3.33333333e-01 6.66666667e-01 8.12497500e-01] [3.33333333e-01 6.66666667e-01 9.99997500e-01]] cellpar = Cell([[3.8226184424790284, 1.184134881765426e-18, -7.703969678127907e-26], [-1.9113092212395142, 3.3104846801617427, -1.540793935625591e-25], [-1.0065451348781739e-24, -2.9056455228658735e-24, 49.93847821563227]]) forces = [[-1.37395993e-34 -3.96628066e-34 6.81673036e-09] [-1.58093587e-34 -4.56376876e-34 7.84361565e-09] [ 9.15136887e-35 2.64177264e-34 -4.54033723e-09] [-6.52903447e-35 -1.88476990e-34 3.23929881e-09] [ 1.13300363e-34 3.27069975e-34 -5.62125583e-09] [ 1.66467332e-34 4.80549795e-34 -8.25906852e-09] [ 4.36653149e-35 1.26050906e-34 -2.16639999e-09] [-1.00533109e-30 8.70043034e-31 7.92215970e-09] [ 1.14021428e-34 3.29151509e-34 -5.65703055e-09] [-5.19199323e-35 -1.49879935e-34 2.57594252e-09] [ 1.89971613e-34 5.48400809e-34 -9.42520402e-09] [-3.21960791e-35 -9.29420747e-35 1.59736820e-09] [ 1.32506394e-34 3.82513011e-34 -6.57413904e-09] [ 3.04803795e-35 8.79892766e-35 -1.51224591e-09] [-8.63088980e-35 -2.49152327e-34 4.28210805e-09] [-1.68746045e-34 -4.87127872e-34 8.37212399e-09] [ 1.00516790e-30 -8.70514130e-31 1.74435508e-10] [ 4.84190422e-35 1.39773735e-34 -2.40225023e-09] [ 1.23151740e-35 3.55508451e-35 -6.11001957e-10] [ 2.93066289e-35 8.46009503e-35 -1.45401174e-09] [-3.11962940e-35 -9.00559437e-35 1.54776512e-09] [-5.01473927e-35 -1.44763053e-34 2.48800018e-09] [-1.40547787e-34 -4.05726513e-34 6.97310270e-09] [-1.00526471e-30 8.70234647e-31 4.62895693e-09] [-1.00506019e-30 8.70825062e-31 -5.51833904e-09] [ 1.55635822e-34 4.49281919e-34 -7.72167669e-09] [ 1.00528232e-30 -8.70183816e-31 -5.50257525e-09] [-1.31348492e-34 -3.79170435e-34 6.51669117e-09] [-1.80953903e-34 -5.22368923e-34 8.97780161e-09] [-2.44140371e-35 -7.04772545e-35 1.21127192e-09] [ 5.55937115e-36 1.60485221e-35 -2.75821248e-10] [ 1.59754410e-34 4.61171257e-34 -7.92601527e-09]] stress = [-3.20773022e-12 -3.20773022e-12 -1.87519457e-13 -4.18951632e-34 -1.45129103e-34 7.28272790e-28] energy per atom = -3.08000413054588 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.0935730e-01] [0.0000000e+00 0.0000000e+00 2.9682699e-01] [0.0000000e+00 0.0000000e+00 4.2185505e-01] [0.0000000e+00 0.0000000e+00 9.8432227e-01] [0.0000000e+00 0.0000000e+00 6.7182314e-01] [0.0000000e+00 0.0000000e+00 7.9685730e-01] [3.3333333e-01 6.6666667e-01 7.3439266e-01] [3.3333333e-01 6.6666667e-01 9.2185616e-01] [3.3333333e-01 6.6666667e-01 1.7185613e-01] [3.3333333e-01 6.6666667e-01 5.4689736e-01] [3.3333333e-01 6.6666667e-01 3.5939767e-01] [6.6666667e-01 3.3333333e-01 4.6894840e-02] [6.6666667e-01 3.3333333e-01 2.3435614e-01] [6.6666667e-01 3.3333333e-01 4.8432360e-01] [6.6666667e-01 3.3333333e-01 6.0935865e-01] [6.6666667e-01 3.3333333e-01 8.5936016e-01] [0.0000000e+00 0.0000000e+00 9.3749411e-01] [0.0000000e+00 0.0000000e+00 7.5001700e-01] [0.0000000e+00 0.0000000e+00 6.2500349e-01] [0.0000000e+00 0.0000000e+00 3.7501331e-01] [0.0000000e+00 0.0000000e+00 2.5000707e-01] [0.0000000e+00 0.0000000e+00 6.2526685e-02] [3.3333333e-01 6.6666667e-01 8.7501102e-01] [3.3333333e-01 6.6666667e-01 1.2501034e-01] [3.3333333e-01 6.6666667e-01 6.8750323e-01] [3.3333333e-01 6.6666667e-01 3.1252552e-01] [3.3333333e-01 6.6666667e-01 5.0001468e-01] [6.6666667e-01 3.3333333e-01 4.3749048e-01] [6.6666667e-01 3.3333333e-01 5.6252705e-01] [6.6666667e-01 3.3333333e-01 1.8749766e-01] [6.6666667e-01 3.3333333e-01 1.6667905e-05] [6.6666667e-01 3.3333333e-01 8.1252627e-01]] spacegroup = 156 cell = [[3.7984, 0, 0], [-1.8992, 3.2895108937348, 0], [0, 0, 49.6848]] ========================================= Step Time Energy fmax BFGS: 0 15:33:11 -98.507398 0.1943 BFGS: 1 15:33:11 -98.509012 0.1912 BFGS: 2 15:33:11 -98.531667 0.1368 BFGS: 3 15:33:11 -98.545583 0.1506 BFGS: 4 15:33:11 -98.553770 0.1577 BFGS: 5 15:33:11 -98.557322 0.1146 BFGS: 6 15:33:11 -98.558830 0.0594 BFGS: 7 15:33:11 -98.559484 0.0262 BFGS: 8 15:33:11 -98.559686 0.0336 BFGS: 9 15:33:11 -98.559851 0.0291 BFGS: 10 15:33:11 -98.559990 0.0162 BFGS: 11 15:33:11 -98.560052 0.0076 BFGS: 12 15:33:11 -98.560065 0.0050 BFGS: 13 15:33:11 -98.560069 0.0038 BFGS: 14 15:33:11 -98.560073 0.0041 BFGS: 15 15:33:11 -98.560077 0.0055 BFGS: 16 15:33:11 -98.560081 0.0051 BFGS: 17 15:33:12 -98.560084 0.0032 BFGS: 18 15:33:12 -98.560085 0.0031 BFGS: 19 15:33:12 -98.560086 0.0031 BFGS: 20 15:33:12 -98.560088 0.0033 BFGS: 21 15:33:12 -98.560089 0.0034 BFGS: 22 15:33:12 -98.560092 0.0034 BFGS: 23 15:33:12 -98.560095 0.0038 BFGS: 24 15:33:12 -98.560098 0.0043 BFGS: 25 15:33:12 -98.560101 0.0035 BFGS: 26 15:33:12 -98.560105 0.0059 BFGS: 27 15:33:12 -98.560111 0.0079 BFGS: 28 15:33:12 -98.560117 0.0078 BFGS: 29 15:33:12 -98.560123 0.0055 BFGS: 30 15:33:12 -98.560126 0.0039 BFGS: 31 15:33:12 -98.560128 0.0027 BFGS: 32 15:33:12 -98.560129 0.0020 BFGS: 33 15:33:12 -98.560130 0.0026 BFGS: 34 15:33:12 -98.560131 0.0018 BFGS: 35 15:33:12 -98.560132 0.0010 BFGS: 36 15:33:12 -98.560132 0.0006 BFGS: 37 15:33:12 -98.560132 0.0006 BFGS: 38 15:33:12 -98.560132 0.0007 BFGS: 39 15:33:12 -98.560132 0.0008 BFGS: 40 15:33:12 -98.560132 0.0006 BFGS: 41 15:33:12 -98.560132 0.0006 BFGS: 42 15:33:12 -98.560132 0.0003 BFGS: 43 15:33:12 -98.560132 0.0001 BFGS: 44 15:33:12 -98.560132 0.0000 BFGS: 45 15:33:12 -98.560132 0.0000 BFGS: 46 15:33:12 -98.560132 0.0000 BFGS: 47 15:33:12 -98.560132 0.0000 BFGS: 48 15:33:12 -98.560132 0.0000 BFGS: 49 15:33:12 -98.560132 0.0000 BFGS: 50 15:33:12 -98.560132 0.0000 BFGS: 51 15:33:12 -98.560132 0.0000 BFGS: 52 15:33:12 -98.560132 0.0000 BFGS: 53 15:33:12 -98.560132 0.0000 BFGS: 54 15:33:12 -98.560132 0.0000 BFGS: 55 15:33:12 -98.560132 0.0000 BFGS: 56 15:33:12 -98.560132 0.0000 BFGS: 57 15:33:12 -98.560132 0.0000 BFGS: 58 15:33:12 -98.560132 0.0000 BFGS: 59 15:33:12 -98.560132 0.0000 BFGS: 60 15:33:12 -98.560132 0.0000 BFGS: 61 15:33:12 -98.560132 0.0000 BFGS: 62 15:33:12 -98.560132 0.0000 BFGS: 63 15:33:12 -98.560132 0.0000 BFGS: 64 15:33:12 -98.560132 0.0000 BFGS: 65 15:33:12 -98.560132 0.0000 BFGS: 66 15:33:12 -98.560132 0.0000 BFGS: 67 15:33:12 -98.560132 0.0000 BFGS: 68 15:33:12 -98.560132 0.0000 BFGS: 69 15:33:12 -98.560132 0.0000 BFGS: 70 15:33:12 -98.560132 0.0000 BFGS: 71 15:33:12 -98.560132 0.0000 BFGS: 72 15:33:12 -98.560132 0.0000 BFGS: 73 15:33:12 -98.560132 0.0000 BFGS: 74 15:33:12 -98.560132 0.0000 BFGS: 75 15:33:12 -98.560132 0.0000 BFGS: 76 15:33:12 -98.560132 0.0000 BFGS: 77 15:33:12 -98.560132 0.0000 BFGS: 78 15:33:12 -98.560132 0.0000 BFGS: 79 15:33:12 -98.560132 0.0000 BFGS: 80 15:33:12 -98.560132 0.0000 BFGS: 81 15:33:12 -98.560132 0.0000 BFGS: 82 15:33:12 -98.560132 0.0000 BFGS: 83 15:33:12 -98.560132 0.0000 BFGS: 84 15:33:12 -98.560132 0.0000 BFGS: 85 15:33:12 -98.560132 0.0000 BFGS: 86 15:33:12 -98.560132 0.0000 BFGS: 87 15:33:12 -98.560132 0.0000 BFGS: 88 15:33:12 -98.560132 0.0000 BFGS: 89 15:33:12 -98.560132 0.0000 BFGS: 90 15:33:12 -98.560132 0.0000 BFGS: 91 15:33:12 -98.560132 0.0000 BFGS: 92 15:33:12 -98.560132 0.0000 BFGS: 93 15:33:12 -98.560132 0.0000 BFGS: 94 15:33:13 -98.560132 0.0000 BFGS: 95 15:33:13 -98.560132 0.0000 BFGS: 96 15:33:13 -98.560132 0.0000 BFGS: 97 15:33:13 -98.560132 0.0000 BFGS: 98 15:33:13 -98.560132 0.0000 BFGS: 99 15:33:13 -98.560132 0.0000 BFGS: 100 15:33:13 -98.560132 0.0000 BFGS: 101 15:33:13 -98.560132 0.0000 BFGS: 102 15:33:13 -98.560132 0.0000 BFGS: 103 15:33:13 -98.560132 0.0000 BFGS: 104 15:33:13 -98.560132 0.0000 BFGS: 105 15:33:13 -98.560132 0.0000 BFGS: 106 15:33:13 -98.560132 0.0000 BFGS: 107 15:33:13 -98.560132 0.0000 BFGS: 108 15:33:13 -98.560132 0.0000 BFGS: 109 15:33:13 -98.560132 0.0000 BFGS: 110 15:33:13 -98.560132 0.0000 BFGS: 111 15:33:13 -98.560132 0.0000 Minimization converged after 111 steps. Maximum force component: 9.472500453279791e-09 eV/Angstrom Maximum stress component: 2.987907771199603e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[4.18519991e-43 0.00000000e+00 1.09372500e-01] [7.24520896e-35 0.00000000e+00 2.96872500e-01] [0.00000000e+00 0.00000000e+00 4.21872500e-01] [0.00000000e+00 1.04391283e-35 9.84372500e-01] [0.00000000e+00 4.61496327e-36 6.71872500e-01] [2.61766034e-36 0.00000000e+00 7.96872500e-01] [3.33333333e-01 6.66666667e-01 7.34372500e-01] [3.33333333e-01 6.66666667e-01 9.21872500e-01] [3.33333333e-01 6.66666667e-01 1.71872500e-01] [3.33333333e-01 6.66666667e-01 5.46872500e-01] [3.33333333e-01 6.66666667e-01 3.59372500e-01] [6.66666667e-01 3.33333333e-01 4.68725001e-02] [6.66666667e-01 3.33333333e-01 2.34372500e-01] [6.66666667e-01 3.33333333e-01 4.84372500e-01] [6.66666667e-01 3.33333333e-01 6.09372500e-01] [6.66666667e-01 3.33333333e-01 8.59372500e-01] [8.62927457e-37 0.00000000e+00 9.37497500e-01] [0.00000000e+00 3.45145058e-37 7.49997500e-01] [1.49092572e-36 0.00000000e+00 6.24997500e-01] [0.00000000e+00 8.42835931e-37 3.74997500e-01] [0.00000000e+00 6.23866746e-38 2.49997500e-01] [9.75727633e-37 0.00000000e+00 6.24975001e-02] [3.33333333e-01 6.66666667e-01 8.74997500e-01] [3.33333333e-01 6.66666667e-01 1.24997500e-01] [3.33333333e-01 6.66666667e-01 6.87497500e-01] [3.33333333e-01 6.66666667e-01 3.12497500e-01] [3.33333333e-01 6.66666667e-01 4.99997500e-01] [6.66666667e-01 3.33333333e-01 4.37497500e-01] [6.66666667e-01 3.33333333e-01 5.62497500e-01] [6.66666667e-01 3.33333333e-01 1.87497500e-01] [6.66666667e-01 3.33333333e-01 9.99997500e-01] [6.66666667e-01 3.33333333e-01 8.12497500e-01]] cellpar = Cell([[3.822618442480204, -1.5785746854731915e-18, 1.7061761173981595e-33], [-1.911309221240102, 3.310484680162761, 3.412336788174192e-33], [2.2291759730108172e-32, 6.435070792821058e-32, 49.938478215570576]]) forces = [[-2.01034283e-30 1.74100796e-30 6.24360016e-09] [ 3.07664639e-42 8.88150489e-42 6.89236922e-09] [-4.00925387e-42 -1.15737083e-41 -8.98161650e-09] [-8.31224392e-43 -2.39953592e-42 -1.86212671e-09] [ 2.01034283e-30 -1.74100796e-30 -3.58617535e-09] [-3.16159608e-42 -9.12673331e-42 -7.08267535e-09] [ 4.22837683e-42 1.22062612e-41 9.47250045e-09] [ 1.47681279e-42 4.26318737e-42 3.30838769e-09] [-1.01182252e-42 -2.92087733e-42 -2.26670652e-09] [-2.01034283e-30 1.74100796e-30 4.18378320e-09] [-9.08250234e-43 -2.62189016e-42 -2.03468165e-09] [-2.03029579e-42 -5.86095368e-42 -4.54831216e-09] [-1.42753474e-42 -4.12093402e-42 -3.19799394e-09] [ 3.71294657e-42 1.07183436e-41 8.31782253e-09] [-2.91088264e-42 -8.40298662e-42 -6.52102172e-09] [ 8.15507585e-43 2.35416544e-42 1.82691758e-09] [-3.91763436e-45 -1.13092258e-44 -8.77636852e-12] [-5.78384004e-43 -1.66964926e-42 -1.29570825e-09] [-2.87931339e-42 -8.31185413e-42 -6.45029961e-09] [-3.44733940e-42 -9.95160244e-42 -7.72280365e-09] [ 1.33139534e-42 3.84340374e-42 2.98262039e-09] [ 1.47194422e-42 4.24913303e-42 3.29748101e-09] [ 1.56687035e-42 4.52316091e-42 3.51013656e-09] [ 1.05620263e-42 3.04899156e-42 2.36612779e-09] [ 2.01034283e-30 -1.74100796e-30 6.13668718e-09] [ 1.33469939e-42 3.85294169e-42 2.99002219e-09] [ 3.07389231e-42 8.87355457e-42 6.88619948e-09] [ 6.08182126e-43 1.75566895e-42 1.36246264e-09] [-1.02327043e-42 -2.95392455e-42 -2.29235236e-09] [-2.16843237e-42 -6.25971927e-42 -4.85776869e-09] [-2.25001402e-42 -6.49522501e-42 -5.04052967e-09] [-2.51292854e-31 2.17625995e-31 -2.02757035e-09]] stress = [-2.26252691e-12 -2.26252691e-12 -2.98790777e-12 1.47778380e-40 5.11919326e-41 3.00520275e-28] energy per atom = -3.080004130545884 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2