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 12:47:48 -98.506765 0.193733 BFGS: 1 12:47:48 -98.508388 0.191350 BFGS: 2 12:47:49 -98.531466 0.144419 BFGS: 3 12:47:49 -98.546014 0.161882 BFGS: 4 12:47:50 -98.554559 0.157898 BFGS: 5 12:47:50 -98.557981 0.115505 BFGS: 6 12:47:51 -98.559096 0.079912 BFGS: 7 12:47:51 -98.559703 0.044474 BFGS: 8 12:47:51 -98.559880 0.037894 BFGS: 9 12:47:51 -98.559994 0.031518 BFGS: 10 12:47:51 -98.560058 0.015888 BFGS: 11 12:47:51 -98.560082 0.007692 BFGS: 12 12:47:51 -98.560088 0.004060 BFGS: 13 12:47:51 -98.560091 0.003425 BFGS: 14 12:47:51 -98.560092 0.003052 BFGS: 15 12:47:51 -98.560094 0.002693 BFGS: 16 12:47:51 -98.560095 0.002531 BFGS: 17 12:47:51 -98.560097 0.002477 BFGS: 18 12:47:51 -98.560098 0.002696 BFGS: 19 12:47:51 -98.560099 0.002923 BFGS: 20 12:47:51 -98.560100 0.003064 BFGS: 21 12:47:51 -98.560102 0.003441 BFGS: 22 12:47:51 -98.560104 0.004292 BFGS: 23 12:47:52 -98.560107 0.004395 BFGS: 24 12:47:52 -98.560110 0.004831 BFGS: 25 12:47:52 -98.560113 0.003998 BFGS: 26 12:47:52 -98.560115 0.004855 BFGS: 27 12:47:52 -98.560119 0.006955 BFGS: 28 12:47:52 -98.560123 0.007123 BFGS: 29 12:47:52 -98.560127 0.004696 BFGS: 30 12:47:52 -98.560129 0.002988 BFGS: 31 12:47:52 -98.560130 0.002219 BFGS: 32 12:47:52 -98.560131 0.001308 BFGS: 33 12:47:52 -98.560131 0.001422 BFGS: 34 12:47:52 -98.560132 0.001364 BFGS: 35 12:47:52 -98.560132 0.000809 BFGS: 36 12:47:52 -98.560132 0.000740 BFGS: 37 12:47:53 -98.560132 0.000536 BFGS: 38 12:47:53 -98.560132 0.000482 BFGS: 39 12:47:53 -98.560132 0.000442 BFGS: 40 12:47:53 -98.560132 0.000338 BFGS: 41 12:47:53 -98.560132 0.000242 BFGS: 42 12:47:53 -98.560132 0.000203 BFGS: 43 12:47:54 -98.560132 0.000190 BFGS: 44 12:47:54 -98.560132 0.000190 BFGS: 45 12:47:55 -98.560132 0.000201 BFGS: 46 12:47:55 -98.560132 0.000172 BFGS: 47 12:47:55 -98.560132 0.000100 BFGS: 48 12:47:56 -98.560132 0.000064 BFGS: 49 12:47:56 -98.560132 0.000035 BFGS: 50 12:47:56 -98.560132 0.000032 BFGS: 51 12:47:56 -98.560132 0.000037 BFGS: 52 12:47:56 -98.560132 0.000060 BFGS: 53 12:47:56 -98.560132 0.000075 BFGS: 54 12:47:56 -98.560132 0.000068 BFGS: 55 12:47:56 -98.560132 0.000045 BFGS: 56 12:47:56 -98.560132 0.000019 BFGS: 57 12:47:56 -98.560132 0.000007 BFGS: 58 12:47:56 -98.560132 0.000004 BFGS: 59 12:47:56 -98.560132 0.000002 BFGS: 60 12:47:57 -98.560132 0.000003 BFGS: 61 12:47:57 -98.560132 0.000004 BFGS: 62 12:47:57 -98.560132 0.000006 BFGS: 63 12:47:57 -98.560132 0.000008 BFGS: 64 12:47:57 -98.560132 0.000009 BFGS: 65 12:47:57 -98.560132 0.000009 BFGS: 66 12:47:57 -98.560132 0.000006 BFGS: 67 12:47:57 -98.560132 0.000004 BFGS: 68 12:47:57 -98.560132 0.000003 BFGS: 69 12:47:57 -98.560132 0.000002 BFGS: 70 12:47:57 -98.560132 0.000002 BFGS: 71 12:47:57 -98.560132 0.000001 BFGS: 72 12:47:57 -98.560132 0.000001 BFGS: 73 12:47:58 -98.560132 0.000001 BFGS: 74 12:47:58 -98.560132 0.000001 BFGS: 75 12:47:58 -98.560132 0.000001 BFGS: 76 12:47:58 -98.560132 0.000001 BFGS: 77 12:47:58 -98.560132 0.000001 BFGS: 78 12:47:58 -98.560132 0.000000 BFGS: 79 12:47:58 -98.560132 0.000000 BFGS: 80 12:47:58 -98.560132 0.000000 BFGS: 81 12:47:58 -98.560132 0.000000 BFGS: 82 12:47:58 -98.560132 0.000000 BFGS: 83 12:47:58 -98.560132 0.000000 BFGS: 84 12:47:58 -98.560132 0.000000 BFGS: 85 12:47:58 -98.560132 0.000000 BFGS: 86 12:47:58 -98.560132 0.000000 BFGS: 87 12:47:58 -98.560132 0.000000 BFGS: 88 12:47:58 -98.560132 0.000000 BFGS: 89 12:47:58 -98.560132 0.000000 BFGS: 90 12:47:58 -98.560132 0.000000 BFGS: 91 12:47:58 -98.560132 0.000000 BFGS: 92 12:47:58 -98.560132 0.000000 BFGS: 93 12:47:59 -98.560132 0.000000 BFGS: 94 12:47:59 -98.560132 0.000000 BFGS: 95 12:47:59 -98.560132 0.000000 BFGS: 96 12:47:59 -98.560132 0.000000 BFGS: 97 12:47:59 -98.560132 0.000000 BFGS: 98 12:47:59 -98.560132 0.000000 BFGS: 99 12:47:59 -98.560132 0.000000 BFGS: 100 12:47:59 -98.560132 0.000000 BFGS: 101 12:47:59 -98.560132 0.000000 BFGS: 102 12:47:59 -98.560132 0.000000 BFGS: 103 12:47:59 -98.560132 0.000000 BFGS: 104 12:47:59 -98.560132 0.000000 BFGS: 105 12:47:59 -98.560132 0.000000 BFGS: 106 12:47:59 -98.560132 0.000000 BFGS: 107 12:47:59 -98.560132 0.000000 BFGS: 108 12:47:59 -98.560132 0.000000 BFGS: 109 12:47:59 -98.560132 0.000000 BFGS: 110 12:47:59 -98.560132 0.000000 BFGS: 111 12:47:59 -98.560132 0.000000 BFGS: 112 12:47:59 -98.560132 0.000000 BFGS: 113 12:47:59 -98.560132 0.000000 BFGS: 114 12:47:59 -98.560132 0.000000 BFGS: 115 12:47:59 -98.560132 0.000000 BFGS: 116 12:47:59 -98.560132 0.000000 BFGS: 117 12:47:59 -98.560132 0.000000 BFGS: 118 12:47:59 -98.560132 0.000000 BFGS: 119 12:47:59 -98.560132 0.000000 BFGS: 120 12:48:00 -98.560132 0.000000 BFGS: 121 12:48:00 -98.560132 0.000000 BFGS: 122 12:48:00 -98.560132 0.000000 BFGS: 123 12:48:00 -98.560132 0.000000 BFGS: 124 12:48:00 -98.560132 0.000000 BFGS: 125 12:48:00 -98.560132 0.000000 BFGS: 126 12:48:00 -98.560132 0.000000 BFGS: 127 12:48:00 -98.560132 0.000000 BFGS: 128 12:48:00 -98.560132 0.000000 BFGS: 129 12:48:00 -98.560132 0.000000 BFGS: 130 12:48:00 -98.560132 0.000000 BFGS: 131 12:48:00 -98.560132 0.000000 BFGS: 132 12:48:00 -98.560132 0.000000 BFGS: 133 12:48:00 -98.560132 0.000000 Minimization converged after 133 steps. Maximum force component: 9.739303150390375e-09 eV/Angstrom Maximum stress component: 1.79005918261015e-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 3.36311629e-44 1.09372500e-01] [0.00000000e+00 7.02737509e-36 2.96872500e-01] [9.02543950e-37 0.00000000e+00 4.84372500e-01] [0.00000000e+00 2.04080513e-35 9.84372500e-01] [1.89893116e-37 0.00000000e+00 6.71872500e-01] [0.00000000e+00 2.09343797e-37 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] [0.00000000e+00 1.91322420e-36 9.37497500e-01] [6.59302333e-37 0.00000000e+00 8.12497500e-01] [0.00000000e+00 9.09508142e-37 6.24997500e-01] [2.70141765e-37 0.00000000e+00 4.37497500e-01] [7.24199417e-37 0.00000000e+00 2.49997500e-01] [0.00000000e+00 3.52334534e-37 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([[3.8226184425258567, -7.833309436668553e-19, -6.360128241576085e-38], [-1.9113092212629283, 3.3104846802022814, -1.269525809769674e-37], [-8.309679507135901e-37, -2.4087835351275493e-36, 49.938478216080995]]) forces = [[-7.97824248e-47 -2.31270762e-46 4.79466492e-09] [ 1.34911501e-46 3.91077179e-46 -8.10774356e-09] [ 1.19722201e-46 3.47046920e-46 -7.19491593e-09] [ 4.36206237e-47 1.26446080e-46 -2.62145798e-09] [-8.37368935e-47 -2.42733851e-46 5.03231566e-09] [-1.88962052e-47 -5.47757202e-47 1.13560063e-09] [ 7.52867111e-47 2.18238730e-46 -4.52448711e-09] [-1.09934624e-47 -3.18675002e-47 6.60671431e-10] [ 1.07405793e-46 3.11344505e-46 -6.45473972e-09] [ 1.13950380e-46 3.30315748e-46 -6.84804821e-09] [-2.50987681e-47 -7.27555126e-47 1.50835454e-09] [ 4.02068566e-30 -3.48201592e-30 9.73930315e-09] [ 9.53382075e-48 2.76363372e-47 -5.72951700e-10] [-9.97405876e-47 -2.89124851e-46 5.99408576e-09] [-3.01551424e-30 3.48201592e-30 6.12978460e-09] [ 1.89444542e-47 5.49155830e-47 -1.13850024e-09] [-1.29284139e-47 -3.74764761e-47 7.76955736e-10] [-3.60255286e-48 -1.04429659e-47 2.16501740e-10] [-4.02585398e-47 -1.16700178e-46 2.41940765e-09] [ 7.19396351e-47 2.08536332e-46 -4.32333870e-09] [ 1.30250559e-46 3.77566187e-46 -7.82763604e-09] [ 6.64895362e-47 1.92737758e-46 -3.99580544e-09] [-1.14164012e-46 -3.30935016e-46 6.86088677e-09] [-4.02068566e-30 3.48201592e-30 -3.65460511e-09] [-4.02068566e-30 3.48201592e-30 1.78181617e-09] [ 4.02068566e-30 -3.48201592e-30 2.71729517e-09] [ 1.26097952e-46 3.65528743e-46 -7.57807786e-09] [-4.78443814e-47 -1.38689775e-46 2.87529212e-09] [-1.22506231e-46 -3.55117176e-46 7.36222708e-09] [ 2.92732025e-47 8.48562308e-47 -1.75922451e-09] [ 3.78979961e-48 1.09857509e-47 -2.27754662e-10] [-1.13552273e-46 -3.29161726e-46 6.82412324e-09]] stress = [ 1.23069735e-11 1.23069735e-11 1.79005918e-11 3.30021244e-44 1.14322709e-44 -2.66603344e-28] energy per atom = -3.080004130545883 =============================================== ==== 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 12:48:07 -98.507904 0.197103 BFGS: 1 12:48:07 -98.509573 0.192320 BFGS: 2 12:48:07 -98.529486 0.159255 BFGS: 3 12:48:07 -98.540572 0.227043 BFGS: 4 12:48:07 -98.550274 0.203588 BFGS: 5 12:48:07 -98.556700 0.118938 BFGS: 6 12:48:07 -98.558598 0.072600 BFGS: 7 12:48:07 -98.559215 0.056687 BFGS: 8 12:48:07 -98.559552 0.032321 BFGS: 9 12:48:07 -98.559814 0.030627 BFGS: 10 12:48:07 -98.559954 0.018899 BFGS: 11 12:48:07 -98.560004 0.013305 BFGS: 12 12:48:07 -98.560021 0.007840 BFGS: 13 12:48:07 -98.560028 0.005358 BFGS: 14 12:48:07 -98.560034 0.005526 BFGS: 15 12:48:07 -98.560039 0.006226 BFGS: 16 12:48:07 -98.560043 0.004678 BFGS: 17 12:48:07 -98.560045 0.004301 BFGS: 18 12:48:07 -98.560047 0.004189 BFGS: 19 12:48:07 -98.560049 0.004234 BFGS: 20 12:48:07 -98.560052 0.006482 BFGS: 21 12:48:07 -98.560057 0.007845 BFGS: 22 12:48:07 -98.560064 0.007194 BFGS: 23 12:48:07 -98.560073 0.007182 BFGS: 24 12:48:07 -98.560082 0.007935 BFGS: 25 12:48:07 -98.560090 0.006736 BFGS: 26 12:48:07 -98.560099 0.006609 BFGS: 27 12:48:07 -98.560108 0.006918 BFGS: 28 12:48:07 -98.560118 0.006597 BFGS: 29 12:48:07 -98.560125 0.004520 BFGS: 30 12:48:07 -98.560128 0.003371 BFGS: 31 12:48:07 -98.560129 0.002699 BFGS: 32 12:48:07 -98.560130 0.002100 BFGS: 33 12:48:07 -98.560131 0.002318 BFGS: 34 12:48:07 -98.560131 0.001999 BFGS: 35 12:48:07 -98.560132 0.001456 BFGS: 36 12:48:07 -98.560132 0.000833 BFGS: 37 12:48:07 -98.560132 0.000661 BFGS: 38 12:48:07 -98.560132 0.000392 BFGS: 39 12:48:07 -98.560132 0.000273 BFGS: 40 12:48:07 -98.560132 0.000227 BFGS: 41 12:48:07 -98.560132 0.000135 BFGS: 42 12:48:07 -98.560132 0.000067 BFGS: 43 12:48:07 -98.560132 0.000057 BFGS: 44 12:48:07 -98.560132 0.000082 BFGS: 45 12:48:07 -98.560132 0.000128 BFGS: 46 12:48:07 -98.560132 0.000157 BFGS: 47 12:48:08 -98.560132 0.000144 BFGS: 48 12:48:08 -98.560132 0.000084 BFGS: 49 12:48:08 -98.560132 0.000051 BFGS: 50 12:48:08 -98.560132 0.000028 BFGS: 51 12:48:08 -98.560132 0.000019 BFGS: 52 12:48:08 -98.560132 0.000021 BFGS: 53 12:48:08 -98.560132 0.000024 BFGS: 54 12:48:08 -98.560132 0.000039 BFGS: 55 12:48:08 -98.560132 0.000042 BFGS: 56 12:48:08 -98.560132 0.000027 BFGS: 57 12:48:08 -98.560132 0.000009 BFGS: 58 12:48:08 -98.560132 0.000004 BFGS: 59 12:48:08 -98.560132 0.000003 BFGS: 60 12:48:08 -98.560132 0.000004 BFGS: 61 12:48:08 -98.560132 0.000003 BFGS: 62 12:48:08 -98.560132 0.000004 BFGS: 63 12:48:08 -98.560132 0.000004 BFGS: 64 12:48:08 -98.560132 0.000003 BFGS: 65 12:48:08 -98.560132 0.000004 BFGS: 66 12:48:08 -98.560132 0.000006 BFGS: 67 12:48:08 -98.560132 0.000008 BFGS: 68 12:48:08 -98.560132 0.000008 BFGS: 69 12:48:08 -98.560132 0.000006 BFGS: 70 12:48:08 -98.560132 0.000004 BFGS: 71 12:48:08 -98.560132 0.000003 BFGS: 72 12:48:08 -98.560132 0.000003 BFGS: 73 12:48:08 -98.560132 0.000002 BFGS: 74 12:48:08 -98.560132 0.000002 BFGS: 75 12:48:08 -98.560132 0.000001 BFGS: 76 12:48:08 -98.560132 0.000000 BFGS: 77 12:48:08 -98.560132 0.000000 BFGS: 78 12:48:08 -98.560132 0.000000 BFGS: 79 12:48:08 -98.560132 0.000000 BFGS: 80 12:48:08 -98.560132 0.000000 BFGS: 81 12:48:08 -98.560132 0.000000 BFGS: 82 12:48:08 -98.560132 0.000000 BFGS: 83 12:48:08 -98.560132 0.000000 BFGS: 84 12:48:08 -98.560132 0.000000 BFGS: 85 12:48:08 -98.560132 0.000000 BFGS: 86 12:48:08 -98.560132 0.000000 BFGS: 87 12:48:08 -98.560132 0.000000 BFGS: 88 12:48:08 -98.560132 0.000000 BFGS: 89 12:48:08 -98.560132 0.000000 BFGS: 90 12:48:08 -98.560132 0.000000 BFGS: 91 12:48:08 -98.560132 0.000000 BFGS: 92 12:48:08 -98.560132 0.000000 BFGS: 93 12:48:09 -98.560132 0.000000 BFGS: 94 12:48:09 -98.560132 0.000000 BFGS: 95 12:48:09 -98.560132 0.000000 BFGS: 96 12:48:09 -98.560132 0.000000 BFGS: 97 12:48:09 -98.560132 0.000000 BFGS: 98 12:48:09 -98.560132 0.000000 BFGS: 99 12:48:09 -98.560132 0.000000 BFGS: 100 12:48:09 -98.560132 0.000000 BFGS: 101 12:48:09 -98.560132 0.000000 Minimization converged after 101 steps. Maximum force component: 9.425171415927283e-09 eV/Angstrom Maximum stress component: 3.2071260538683687e-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 = [[0.00000000e+00 1.59211114e-35 1.09372500e-01] [1.12087117e-36 0.00000000e+00 3.59372500e-01] [4.93290169e-36 0.00000000e+00 4.84372500e-01] [0.00000000e+00 6.91578165e-36 6.09372500e-01] [0.00000000e+00 1.43026021e-35 9.84372500e-01] [3.18972145e-36 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] [0.00000000e+00 9.21416248e-36 9.37497500e-01] [4.18607347e-36 0.00000000e+00 6.87497500e-01] [0.00000000e+00 0.00000000e+00 5.62497500e-01] [0.00000000e+00 1.89081298e-37 4.37497500e-01] [1.26842517e-36 0.00000000e+00 3.12497500e-01] [4.55403509e-37 1.47490903e-37 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([[3.82261844247903, 1.5641444880236817e-18, -7.702853190548212e-26], [-1.911309221239515, 3.3104846801617445, -1.5405706381088482e-25], [-1.006399262660551e-24, -2.9052244260465868e-24, 49.93847821563229]]) forces = [[-1.00530879e-30 8.70107407e-31 6.81677905e-09] [-1.58071864e-34 -4.56314165e-34 7.84367458e-09] [ 9.15029201e-35 2.64146178e-34 -4.54046098e-09] [-6.52812634e-35 -1.88450775e-34 3.23931770e-09] [ 1.13285528e-34 3.27027151e-34 -5.62133449e-09] [ 1.66443769e-34 4.80481775e-34 -8.25909641e-09] [ 4.36552434e-35 1.26021833e-34 -2.16621425e-09] [ 1.00501176e-30 -8.70964859e-31 7.92213453e-09] [ 1.14006513e-34 3.29108454e-34 -5.65711042e-09] [-5.19120948e-35 -1.49857310e-34 2.57592698e-09] [ 1.89943424e-34 5.48319436e-34 -9.42517142e-09] [-3.21909944e-35 -9.29273965e-35 1.59734743e-09] [ 1.32488793e-34 3.82462200e-34 -6.57421853e-09] [ 3.04753378e-35 8.79747224e-35 -1.51221493e-09] [-8.62979246e-35 -2.49120650e-34 4.28218421e-09] [-1.68722789e-34 -4.87060737e-34 8.37218351e-09] [-1.00517493e-30 8.70493832e-31 1.74449760e-10] [ 4.84101211e-35 1.39747982e-34 -2.40215575e-09] [-1.00515910e-30 8.70539532e-31 -6.11108893e-10] [ 2.93010381e-35 8.45848111e-35 -1.45394508e-09] [ 1.00514022e-30 -8.70594024e-31 1.54777936e-09] [-5.01393816e-35 -1.44739927e-34 2.48796329e-09] [-1.40528769e-34 -4.05671614e-34 6.97316974e-09] [ 1.00507813e-30 -8.70773279e-31 4.62901820e-09] [-1.00506020e-30 8.70825022e-31 -5.51844765e-09] [ 1.55615202e-34 4.49222395e-34 -7.72177274e-09] [ 1.10891138e-34 3.20115141e-34 -5.50252258e-09] [-1.31328545e-34 -3.79112854e-34 6.51664596e-09] [-1.80926572e-34 -5.22290024e-34 8.97774670e-09] [ 4.02066125e-30 -3.48208639e-30 1.21136400e-09] [ 4.02069122e-30 -3.48199988e-30 -2.75777054e-10] [ 1.59733648e-34 4.61111324e-34 -7.92613390e-09]] stress = [-3.20712605e-12 -3.20712605e-12 -1.87103446e-13 -4.17961989e-34 -1.44786280e-34 -1.48282649e-28] energy per atom = -3.0800041305458827 =============================================== ==== 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 12:48:15 -98.507398 0.194322 BFGS: 1 12:48:15 -98.509012 0.191165 BFGS: 2 12:48:15 -98.531667 0.136819 BFGS: 3 12:48:15 -98.545583 0.150649 BFGS: 4 12:48:15 -98.553770 0.157650 BFGS: 5 12:48:15 -98.557322 0.114573 BFGS: 6 12:48:15 -98.558830 0.059361 BFGS: 7 12:48:15 -98.559484 0.026181 BFGS: 8 12:48:15 -98.559686 0.033558 BFGS: 9 12:48:15 -98.559851 0.029099 BFGS: 10 12:48:15 -98.559990 0.016188 BFGS: 11 12:48:15 -98.560052 0.007650 BFGS: 12 12:48:15 -98.560065 0.005031 BFGS: 13 12:48:15 -98.560069 0.003816 BFGS: 14 12:48:15 -98.560073 0.004062 BFGS: 15 12:48:15 -98.560077 0.005512 BFGS: 16 12:48:15 -98.560081 0.005093 BFGS: 17 12:48:15 -98.560084 0.003200 BFGS: 18 12:48:15 -98.560085 0.003078 BFGS: 19 12:48:15 -98.560086 0.003139 BFGS: 20 12:48:15 -98.560088 0.003271 BFGS: 21 12:48:15 -98.560089 0.003409 BFGS: 22 12:48:15 -98.560092 0.003432 BFGS: 23 12:48:15 -98.560095 0.003767 BFGS: 24 12:48:15 -98.560098 0.004320 BFGS: 25 12:48:15 -98.560101 0.003467 BFGS: 26 12:48:15 -98.560105 0.005947 BFGS: 27 12:48:15 -98.560111 0.007884 BFGS: 28 12:48:15 -98.560117 0.007799 BFGS: 29 12:48:15 -98.560123 0.005540 BFGS: 30 12:48:16 -98.560126 0.003851 BFGS: 31 12:48:16 -98.560128 0.002743 BFGS: 32 12:48:16 -98.560129 0.002032 BFGS: 33 12:48:16 -98.560130 0.002590 BFGS: 34 12:48:16 -98.560131 0.001809 BFGS: 35 12:48:16 -98.560132 0.000977 BFGS: 36 12:48:16 -98.560132 0.000606 BFGS: 37 12:48:16 -98.560132 0.000634 BFGS: 38 12:48:16 -98.560132 0.000702 BFGS: 39 12:48:16 -98.560132 0.000755 BFGS: 40 12:48:16 -98.560132 0.000622 BFGS: 41 12:48:16 -98.560132 0.000640 BFGS: 42 12:48:16 -98.560132 0.000346 BFGS: 43 12:48:16 -98.560132 0.000122 BFGS: 44 12:48:16 -98.560132 0.000035 BFGS: 45 12:48:16 -98.560132 0.000017 BFGS: 46 12:48:16 -98.560132 0.000013 BFGS: 47 12:48:16 -98.560132 0.000009 BFGS: 48 12:48:16 -98.560132 0.000010 BFGS: 49 12:48:16 -98.560132 0.000008 BFGS: 50 12:48:16 -98.560132 0.000007 BFGS: 51 12:48:16 -98.560132 0.000007 BFGS: 52 12:48:16 -98.560132 0.000011 BFGS: 53 12:48:16 -98.560132 0.000014 BFGS: 54 12:48:16 -98.560132 0.000013 BFGS: 55 12:48:16 -98.560132 0.000012 BFGS: 56 12:48:16 -98.560132 0.000009 BFGS: 57 12:48:16 -98.560132 0.000005 BFGS: 58 12:48:16 -98.560132 0.000004 BFGS: 59 12:48:16 -98.560132 0.000002 BFGS: 60 12:48:16 -98.560132 0.000002 BFGS: 61 12:48:16 -98.560132 0.000003 BFGS: 62 12:48:16 -98.560132 0.000004 BFGS: 63 12:48:16 -98.560132 0.000005 BFGS: 64 12:48:16 -98.560132 0.000006 BFGS: 65 12:48:16 -98.560132 0.000006 BFGS: 66 12:48:16 -98.560132 0.000006 BFGS: 67 12:48:16 -98.560132 0.000007 BFGS: 68 12:48:16 -98.560132 0.000007 BFGS: 69 12:48:16 -98.560132 0.000005 BFGS: 70 12:48:16 -98.560132 0.000003 BFGS: 71 12:48:16 -98.560132 0.000001 BFGS: 72 12:48:16 -98.560132 0.000001 BFGS: 73 12:48:16 -98.560132 0.000002 BFGS: 74 12:48:16 -98.560132 0.000001 BFGS: 75 12:48:16 -98.560132 0.000001 BFGS: 76 12:48:16 -98.560132 0.000001 BFGS: 77 12:48:16 -98.560132 0.000000 BFGS: 78 12:48:16 -98.560132 0.000000 BFGS: 79 12:48:16 -98.560132 0.000000 BFGS: 80 12:48:17 -98.560132 0.000000 BFGS: 81 12:48:17 -98.560132 0.000000 BFGS: 82 12:48:17 -98.560132 0.000000 BFGS: 83 12:48:17 -98.560132 0.000000 BFGS: 84 12:48:17 -98.560132 0.000000 BFGS: 85 12:48:17 -98.560132 0.000000 BFGS: 86 12:48:17 -98.560132 0.000000 BFGS: 87 12:48:17 -98.560132 0.000000 BFGS: 88 12:48:17 -98.560132 0.000000 BFGS: 89 12:48:17 -98.560132 0.000000 BFGS: 90 12:48:17 -98.560132 0.000000 BFGS: 91 12:48:17 -98.560132 0.000000 BFGS: 92 12:48:17 -98.560132 0.000000 BFGS: 93 12:48:17 -98.560132 0.000000 BFGS: 94 12:48:17 -98.560132 0.000000 BFGS: 95 12:48:17 -98.560132 0.000000 BFGS: 96 12:48:17 -98.560132 0.000000 BFGS: 97 12:48:17 -98.560132 0.000000 BFGS: 98 12:48:17 -98.560132 0.000000 BFGS: 99 12:48:17 -98.560132 0.000000 BFGS: 100 12:48:17 -98.560132 0.000000 BFGS: 101 12:48:17 -98.560132 0.000000 BFGS: 102 12:48:17 -98.560132 0.000000 BFGS: 103 12:48:17 -98.560132 0.000000 BFGS: 104 12:48:17 -98.560132 0.000000 BFGS: 105 12:48:17 -98.560132 0.000000 BFGS: 106 12:48:17 -98.560132 0.000000 BFGS: 107 12:48:17 -98.560132 0.000000 BFGS: 108 12:48:17 -98.560132 0.000000 BFGS: 109 12:48:17 -98.560132 0.000000 BFGS: 110 12:48:17 -98.560132 0.000000 BFGS: 111 12:48:17 -98.560132 0.000000 Minimization converged after 111 steps. Maximum force component: 9.472682422736655e-09 eV/Angstrom Maximum stress component: 2.988893160478325e-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 = [[1.68155816e-44 0.00000000e+00 1.09372500e-01] [0.00000000e+00 1.00343137e-35 2.96872500e-01] [2.67317680e-36 0.00000000e+00 4.21872500e-01] [0.00000000e+00 4.76148872e-36 9.84372500e-01] [0.00000000e+00 5.91742737e-37 6.71872500e-01] [4.46501043e-37 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] [8.64816833e-37 0.00000000e+00 9.37497500e-01] [0.00000000e+00 3.21200388e-37 7.49997500e-01] [3.40798290e-38 4.49018896e-37 6.24997500e-01] [0.00000000e+00 2.04594180e-37 3.74997500e-01] [5.63422129e-38 4.05017975e-37 2.49997500e-01] [0.00000000e+00 7.98578277e-37 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([[3.8226184424802034, -1.552465385020049e-18, 3.3029551390831024e-43], [-1.9113092212401017, 3.3104846801627605, 6.899504517891861e-43], [4.314990088076911e-42, -9.46347103389394e-39, 49.93847821557057]]) forces = [[ 5.39482909e-52 -1.18317326e-48 6.24357297e-09] [ 5.95547065e-52 -1.30613102e-48 6.89241771e-09] [-7.76066028e-52 1.70203830e-48 -8.98160961e-09] [-1.60902391e-52 3.52884963e-49 -1.86216431e-09] [-3.09849039e-52 6.79549047e-49 -3.58596176e-09] [-6.11985014e-52 1.34218210e-48 -7.08265828e-09] [ 8.18497724e-52 -1.79509787e-48 9.47268242e-09] [ 2.85865750e-52 -6.26949817e-49 3.30839706e-09] [-1.95862476e-52 4.29558082e-49 -2.26676627e-09] [ 3.61516014e-52 -7.92863080e-49 4.18391682e-09] [-1.75809256e-52 3.85578127e-49 -2.03468525e-09] [-3.93002564e-52 8.61918174e-49 -4.54831866e-09] [-1.57058034e-32 1.36016247e-32 -3.19804153e-09] [ 7.18717492e-52 -1.57626368e-48 8.31790041e-09] [-5.63459755e-52 1.23575836e-48 -6.52106311e-09] [ 1.57848857e-52 -3.46188068e-49 1.82682498e-09] [-7.59119168e-55 1.66487109e-51 -8.78547929e-12] [-1.11954779e-52 2.45534933e-49 -1.29568114e-09] [-5.57340254e-52 1.22233730e-48 -6.45024057e-09] [-6.67287655e-52 1.46346973e-48 -7.72268981e-09] [ 2.57717824e-52 -5.65216863e-49 2.98263395e-09] [ 2.84920615e-52 -6.24876984e-49 3.29745878e-09] [ 3.03296591e-52 -6.65178471e-49 3.51012863e-09] [ 2.04443838e-52 -4.48378398e-49 2.36608056e-09] [ 5.30220168e-52 -1.16285857e-48 6.13637292e-09] [ 2.58361288e-52 -5.66628083e-49 2.99008092e-09] [ 5.94993798e-52 -1.30491762e-48 6.88601462e-09] [ 1.17721674e-52 -2.58182668e-49 1.36242289e-09] [-1.98072822e-52 4.34405730e-49 -2.29234717e-09] [-4.19740773e-52 9.20559392e-49 -4.85776677e-09] [-4.35532770e-52 9.55193794e-49 -5.04053157e-09] [-1.75196564e-52 3.84234395e-49 -2.02759441e-09]] stress = [-2.26241580e-12 -2.26241580e-12 -2.98889316e-12 1.98821024e-34 6.66412031e-50 2.74895603e-30] 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