element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP28_156_5a5b4c_5a5b4c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.7981', '11.448724', '0.12498277', '0.3392406', '0.48212618', '0.98209684', '0.69648086', '0.92858566', '0.64288934', '0.42858888', '0.28572025', '0.071438144', '0.76781792', '0.91069583', '0.62496084', '0.19641618', '0.41073073', '0.85715098', '0.71431454', '0.14287396', '0.35715127', '0.5714305', '0.053589912', '0.26784522', '0.55355901', '0.83930677', '0.50001377', '0.21430839', '0.78572632', '1.8331678e-05'] Parameter values for parameter set 1: ['3.7988', '11.444825', '0.19646503', '0.41074495', '0.98217455', '0.83928875', '0.62503557', '0.92857823', '0.35713972', '0.14286466', '0.57142428', '0.78570715', '0.76782845', '0.91071072', '0.48213774', '0.053569083', '0.33925157', '0.7142873', '0.85713639', '0.42857506', '4.1824559e-06', '0.28571056', '0.69642963', '0.55353743', '0.26785561', '0.12496614', '0.21429918', '0.49999847', '0.071419326', '0.64286025'] 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 1.2498277e-01] [3.3333333e-01 6.6666667e-01 3.3924060e-01] [3.3333333e-01 6.6666667e-01 4.8212618e-01] [3.3333333e-01 6.6666667e-01 9.8209684e-01] [3.3333333e-01 6.6666667e-01 6.9648086e-01] [0.0000000e+00 0.0000000e+00 7.6781792e-01] [0.0000000e+00 0.0000000e+00 9.1069583e-01] [0.0000000e+00 0.0000000e+00 6.2496084e-01] [0.0000000e+00 0.0000000e+00 1.9641618e-01] [0.0000000e+00 0.0000000e+00 4.1073073e-01] [6.6666667e-01 3.3333333e-01 5.3589912e-02] [6.6666667e-01 3.3333333e-01 2.6784522e-01] [6.6666667e-01 3.3333333e-01 5.5355901e-01] [6.6666667e-01 3.3333333e-01 8.3930677e-01] [3.3333333e-01 6.6666667e-01 9.2858566e-01] [3.3333333e-01 6.6666667e-01 6.4288934e-01] [3.3333333e-01 6.6666667e-01 4.2858888e-01] [3.3333333e-01 6.6666667e-01 2.8572025e-01] [3.3333333e-01 6.6666667e-01 7.1438144e-02] [0.0000000e+00 0.0000000e+00 8.5715098e-01] [0.0000000e+00 0.0000000e+00 7.1431454e-01] [0.0000000e+00 0.0000000e+00 1.4287396e-01] [0.0000000e+00 0.0000000e+00 3.5715127e-01] [0.0000000e+00 0.0000000e+00 5.7143050e-01] [6.6666667e-01 3.3333333e-01 5.0001377e-01] [6.6666667e-01 3.3333333e-01 2.1430839e-01] [6.6666667e-01 3.3333333e-01 7.8572632e-01] [6.6666667e-01 3.3333333e-01 1.8331678e-05]] spacegroup = 156 cell = [[3.7981, 0, 0], [-1.89905, 3.2892510861137, 0], [0, 0, 43.4834]] ========================================= Step Time Energy fmax BFGS: 0 11:46:55 -86.194154 0.197497 BFGS: 1 11:46:55 -86.195792 0.192255 BFGS: 2 11:46:55 -86.216233 0.152405 BFGS: 3 11:46:56 -86.227550 0.208530 BFGS: 4 11:46:56 -86.234457 0.182700 BFGS: 5 11:46:56 -86.238165 0.111020 BFGS: 6 11:46:56 -86.239257 0.063417 BFGS: 7 11:46:56 -86.239612 0.044768 BFGS: 8 11:46:56 -86.239812 0.032053 BFGS: 9 11:46:56 -86.239949 0.022859 BFGS: 10 11:46:56 -86.240012 0.014316 BFGS: 11 11:46:56 -86.240033 0.008281 BFGS: 12 11:46:56 -86.240041 0.005654 BFGS: 13 11:46:56 -86.240044 0.004695 BFGS: 14 11:46:56 -86.240047 0.004755 BFGS: 15 11:46:56 -86.240049 0.004536 BFGS: 16 11:46:56 -86.240052 0.004147 BFGS: 17 11:46:56 -86.240055 0.003817 BFGS: 18 11:46:56 -86.240056 0.003987 BFGS: 19 11:46:56 -86.240059 0.004174 BFGS: 20 11:46:56 -86.240062 0.006749 BFGS: 21 11:46:56 -86.240068 0.008861 BFGS: 22 11:46:56 -86.240075 0.009230 BFGS: 23 11:46:56 -86.240083 0.007778 BFGS: 24 11:46:56 -86.240089 0.005360 BFGS: 25 11:46:56 -86.240094 0.005424 BFGS: 26 11:46:56 -86.240098 0.004396 BFGS: 27 11:46:56 -86.240102 0.004932 BFGS: 28 11:46:56 -86.240106 0.005571 BFGS: 29 11:46:56 -86.240110 0.004337 BFGS: 30 11:46:56 -86.240112 0.002414 BFGS: 31 11:46:56 -86.240113 0.002231 BFGS: 32 11:46:56 -86.240114 0.002131 BFGS: 33 11:46:56 -86.240114 0.001574 BFGS: 34 11:46:56 -86.240115 0.001598 BFGS: 35 11:46:57 -86.240115 0.001195 BFGS: 36 11:46:57 -86.240115 0.001024 BFGS: 37 11:46:57 -86.240115 0.000828 BFGS: 38 11:46:57 -86.240115 0.000919 BFGS: 39 11:46:57 -86.240116 0.000703 BFGS: 40 11:46:57 -86.240116 0.000438 BFGS: 41 11:46:57 -86.240116 0.000192 BFGS: 42 11:46:57 -86.240116 0.000135 BFGS: 43 11:46:57 -86.240116 0.000099 BFGS: 44 11:46:57 -86.240116 0.000095 BFGS: 45 11:46:57 -86.240116 0.000139 BFGS: 46 11:46:57 -86.240116 0.000170 BFGS: 47 11:46:57 -86.240116 0.000177 BFGS: 48 11:46:57 -86.240116 0.000139 BFGS: 49 11:46:57 -86.240116 0.000064 BFGS: 50 11:46:57 -86.240116 0.000027 BFGS: 51 11:46:57 -86.240116 0.000014 BFGS: 52 11:46:57 -86.240116 0.000009 BFGS: 53 11:46:57 -86.240116 0.000012 BFGS: 54 11:46:57 -86.240116 0.000019 BFGS: 55 11:46:57 -86.240116 0.000028 BFGS: 56 11:46:57 -86.240116 0.000040 BFGS: 57 11:46:57 -86.240116 0.000048 BFGS: 58 11:46:57 -86.240116 0.000039 BFGS: 59 11:46:57 -86.240116 0.000021 BFGS: 60 11:46:57 -86.240116 0.000008 BFGS: 61 11:46:57 -86.240116 0.000006 BFGS: 62 11:46:57 -86.240116 0.000006 BFGS: 63 11:46:57 -86.240116 0.000004 BFGS: 64 11:46:57 -86.240116 0.000002 BFGS: 65 11:46:57 -86.240116 0.000001 BFGS: 66 11:46:57 -86.240116 0.000001 BFGS: 67 11:46:57 -86.240116 0.000001 BFGS: 68 11:46:57 -86.240116 0.000001 BFGS: 69 11:46:57 -86.240116 0.000000 BFGS: 70 11:46:57 -86.240116 0.000000 BFGS: 71 11:46:57 -86.240116 0.000000 BFGS: 72 11:46:57 -86.240116 0.000000 BFGS: 73 11:46:57 -86.240116 0.000000 BFGS: 74 11:46:57 -86.240116 0.000000 BFGS: 75 11:46:57 -86.240116 0.000000 BFGS: 76 11:46:57 -86.240116 0.000000 BFGS: 77 11:46:57 -86.240116 0.000000 BFGS: 78 11:46:57 -86.240116 0.000000 BFGS: 79 11:46:57 -86.240116 0.000000 BFGS: 80 11:46:57 -86.240116 0.000000 BFGS: 81 11:46:58 -86.240116 0.000000 BFGS: 82 11:46:58 -86.240116 0.000000 BFGS: 83 11:46:58 -86.240116 0.000000 BFGS: 84 11:46:58 -86.240116 0.000000 BFGS: 85 11:46:58 -86.240116 0.000000 BFGS: 86 11:46:58 -86.240116 0.000000 BFGS: 87 11:46:58 -86.240116 0.000000 BFGS: 88 11:46:58 -86.240116 0.000000 BFGS: 89 11:46:58 -86.240116 0.000000 BFGS: 90 11:46:58 -86.240116 0.000000 BFGS: 91 11:46:58 -86.240116 0.000000 BFGS: 92 11:46:58 -86.240116 0.000000 BFGS: 93 11:46:58 -86.240116 0.000000 BFGS: 94 11:46:58 -86.240116 0.000000 BFGS: 95 11:46:58 -86.240116 0.000000 BFGS: 96 11:46:58 -86.240116 0.000000 BFGS: 97 11:46:58 -86.240116 0.000000 BFGS: 98 11:46:58 -86.240116 0.000000 BFGS: 99 11:46:58 -86.240116 0.000000 BFGS: 100 11:46:58 -86.240116 0.000000 BFGS: 101 11:46:58 -86.240116 0.000000 BFGS: 102 11:46:58 -86.240116 0.000000 BFGS: 103 11:46:58 -86.240116 0.000000 BFGS: 104 11:46:58 -86.240116 0.000000 BFGS: 105 11:46:58 -86.240116 0.000000 BFGS: 106 11:46:58 -86.240116 0.000000 BFGS: 107 11:46:58 -86.240116 0.000000 BFGS: 108 11:46:58 -86.240116 0.000000 BFGS: 109 11:46:58 -86.240116 0.000000 BFGS: 110 11:46:58 -86.240116 0.000000 BFGS: 111 11:46:58 -86.240116 0.000000 BFGS: 112 11:46:58 -86.240116 0.000000 BFGS: 113 11:46:58 -86.240116 0.000000 BFGS: 114 11:46:58 -86.240116 0.000000 BFGS: 115 11:46:58 -86.240116 0.000000 BFGS: 116 11:46:58 -86.240116 0.000000 BFGS: 117 11:46:59 -86.240116 0.000000 BFGS: 118 11:46:59 -86.240116 0.000000 BFGS: 119 11:46:59 -86.240116 0.000000 BFGS: 120 11:46:59 -86.240116 0.000000 BFGS: 121 11:46:59 -86.240116 0.000000 BFGS: 122 11:46:59 -86.240116 0.000000 BFGS: 123 11:46:59 -86.240116 0.000000 BFGS: 124 11:46:59 -86.240116 0.000000 BFGS: 125 11:46:59 -86.240116 0.000000 BFGS: 126 11:46:59 -86.240116 0.000000 Minimization converged after 126 steps. Maximum force component: 9.413117894057549e-09 eV/Angstrom Maximum stress component: 2.2364376498479555e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[3.33333330e-01 6.66666670e-01 1.25002143e-01] [3.33333330e-01 6.66666670e-01 3.39287857e-01] [3.33333330e-01 6.66666670e-01 4.82145000e-01] [3.33333330e-01 6.66666670e-01 9.82145000e-01] [3.33333330e-01 6.66666670e-01 6.96430714e-01] [9.99999997e-01 3.33333352e-09 7.67859286e-01] [9.99999997e-01 3.33333352e-09 9.10716429e-01] [9.99999997e-01 3.33333352e-09 6.25002143e-01] [9.99999997e-01 3.33333352e-09 1.96430714e-01] [9.99999997e-01 3.33333352e-09 4.10716428e-01] [6.66666663e-01 3.33333337e-01 5.35735713e-02] [6.66666663e-01 3.33333337e-01 2.67859286e-01] [6.66666663e-01 3.33333337e-01 5.53573571e-01] [6.66666663e-01 3.33333337e-01 8.39287857e-01] [3.33333330e-01 6.66666670e-01 9.28573571e-01] [3.33333330e-01 6.66666670e-01 6.42859286e-01] [3.33333330e-01 6.66666670e-01 4.28573571e-01] [3.33333330e-01 6.66666670e-01 2.85716428e-01] [3.33333330e-01 6.66666670e-01 7.14307142e-02] [9.99999997e-01 3.33333352e-09 8.57145000e-01] [9.99999997e-01 3.33333352e-09 7.14287857e-01] [9.99999997e-01 3.33333352e-09 1.42859286e-01] [9.99999997e-01 3.33333352e-09 3.57145000e-01] [9.99999997e-01 3.33333352e-09 5.71430714e-01] [6.66666663e-01 3.33333337e-01 5.00002143e-01] [6.66666663e-01 3.33333337e-01 2.14287857e-01] [6.66666663e-01 3.33333337e-01 7.85716429e-01] [6.66666663e-01 3.33333337e-01 2.14272646e-06]] cellpar = Cell([[3.822618442443063, -4.091925553759215e-18, 8.56451423871694e-37], [-1.9113092212215315, 3.310484680130594, 1.689450063391358e-36], [9.791598591238677e-36, 2.7864216458800677e-35, 43.69616843852447]]) forces = [[-1.69717035e-45 -4.82968347e-45 -7.57382369e-09] [ 2.01034283e-30 -1.74100796e-30 -1.00851209e-09] [-4.02068566e-30 3.48201592e-30 -4.49942882e-10] [ 1.35308145e-45 3.85050041e-45 6.03828624e-09] [ 5.73040848e-46 1.63071781e-45 2.55726266e-09] [ 1.11561767e-45 3.17474333e-45 4.97857600e-09] [ 2.01034283e-30 -1.74100796e-30 -3.80900874e-09] [-2.01034283e-30 1.74100796e-30 -4.01348708e-09] [-9.42655569e-46 -2.68254040e-45 -4.20671212e-09] [-4.88268538e-46 -1.38947896e-45 -2.17895618e-09] [ 9.63709285e-46 2.74245353e-45 4.30066683e-09] [ 1.55883446e-45 4.43601732e-45 6.95648342e-09] [-2.01751125e-46 -5.74128624e-46 -9.00338293e-10] [-2.10932618e-45 -6.00256645e-45 -9.41311789e-09] [ 8.86554184e-46 2.52289118e-45 3.95635305e-09] [ 2.01034283e-30 -1.74100796e-30 1.05755194e-09] [-2.76556825e-46 -7.87005223e-46 -1.23416759e-09] [ 7.35367284e-46 2.09265453e-45 3.28166360e-09] [-5.08791191e-46 -1.44788083e-45 -2.27054095e-09] [-8.78256184e-46 -2.49927733e-45 -3.91932224e-09] [ 1.40124174e-45 3.98755145e-45 6.25320722e-09] [-1.44327862e-45 -4.10717692e-45 -6.44080177e-09] [-2.01034283e-30 1.74100796e-30 3.40544523e-10] [ 2.43363182e-46 6.92545177e-46 1.08603702e-09] [-1.14768504e-46 -3.26599831e-46 -5.12168044e-10] [ 1.01515649e-45 2.88885822e-45 4.53025606e-09] [-8.51640896e-46 -2.42353749e-45 -3.80054837e-09] [ 1.43291639e-45 4.07768886e-45 6.39455912e-09]] stress = [-2.23643765e-11 -2.23643765e-11 5.35677519e-12 -7.76817247e-44 -2.69096807e-44 1.38149427e-27] energy per atom = -3.080004130545876 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0.33333333 0.66666667 0.19646503] [0.33333333 0.66666667 0.41074495] [0.33333333 0.66666667 0.98217455] [0.33333333 0.66666667 0.83928875] [0.33333333 0.66666667 0.62503557] [0. 0. 0.76782845] [0. 0. 0.91071072] [0. 0. 0.48213774] [0. 0. 0.05356908] [0. 0. 0.33925157] [0.66666667 0.33333333 0.69642963] [0.66666667 0.33333333 0.55353743] [0.66666667 0.33333333 0.26785561] [0.66666667 0.33333333 0.12496614] [0.33333333 0.66666667 0.92857823] [0.33333333 0.66666667 0.35713972] [0.33333333 0.66666667 0.14286466] [0.33333333 0.66666667 0.57142428] [0.33333333 0.66666667 0.78570715] [0. 0. 0.7142873 ] [0. 0. 0.85713639] [0. 0. 0.42857506] [0. 0. 0. ] [0. 0. 0.28571056] [0.66666667 0.33333333 0.21429918] [0.66666667 0.33333333 0.49999847] [0.66666667 0.33333333 0.07141933] [0.66666667 0.33333333 0.64286025]] spacegroup = 156 cell = [[3.7988, 0, 0], [-1.8994, 3.2898573038963, 0], [0, 0, 43.4766]] ========================================= Step Time Energy fmax BFGS: 0 11:47:02 -86.195190 0.197738 BFGS: 1 11:47:02 -86.196922 0.190593 BFGS: 2 11:47:02 -86.210296 0.187201 BFGS: 3 11:47:02 -86.217638 0.200086 BFGS: 4 11:47:02 -86.230554 0.196223 BFGS: 5 11:47:02 -86.238529 0.106513 BFGS: 6 11:47:02 -86.239576 0.046812 BFGS: 7 11:47:02 -86.239817 0.026220 BFGS: 8 11:47:02 -86.239897 0.018161 BFGS: 9 11:47:02 -86.239970 0.015481 BFGS: 10 11:47:02 -86.240023 0.017570 BFGS: 11 11:47:02 -86.240055 0.012592 BFGS: 12 11:47:02 -86.240069 0.006945 BFGS: 13 11:47:02 -86.240073 0.004014 BFGS: 14 11:47:02 -86.240075 0.003456 BFGS: 15 11:47:02 -86.240076 0.003457 BFGS: 16 11:47:02 -86.240078 0.003329 BFGS: 17 11:47:02 -86.240080 0.003109 BFGS: 18 11:47:02 -86.240082 0.003082 BFGS: 19 11:47:02 -86.240083 0.002830 BFGS: 20 11:47:02 -86.240084 0.002814 BFGS: 21 11:47:02 -86.240085 0.003896 BFGS: 22 11:47:02 -86.240088 0.005706 BFGS: 23 11:47:02 -86.240093 0.006835 BFGS: 24 11:47:02 -86.240099 0.006336 BFGS: 25 11:47:02 -86.240104 0.004875 BFGS: 26 11:47:02 -86.240108 0.004035 BFGS: 27 11:47:02 -86.240109 0.003272 BFGS: 28 11:47:02 -86.240111 0.002955 BFGS: 29 11:47:02 -86.240113 0.002829 BFGS: 30 11:47:02 -86.240114 0.002016 BFGS: 31 11:47:02 -86.240114 0.001314 BFGS: 32 11:47:02 -86.240114 0.001403 BFGS: 33 11:47:02 -86.240115 0.001570 BFGS: 34 11:47:02 -86.240115 0.001346 BFGS: 35 11:47:02 -86.240115 0.001228 BFGS: 36 11:47:02 -86.240116 0.000647 BFGS: 37 11:47:02 -86.240116 0.000304 BFGS: 38 11:47:02 -86.240116 0.000128 BFGS: 39 11:47:02 -86.240116 0.000061 BFGS: 40 11:47:02 -86.240116 0.000039 BFGS: 41 11:47:02 -86.240116 0.000039 BFGS: 42 11:47:02 -86.240116 0.000044 BFGS: 43 11:47:02 -86.240116 0.000056 BFGS: 44 11:47:02 -86.240116 0.000077 BFGS: 45 11:47:02 -86.240116 0.000071 BFGS: 46 11:47:02 -86.240116 0.000038 BFGS: 47 11:47:02 -86.240116 0.000022 BFGS: 48 11:47:02 -86.240116 0.000024 BFGS: 49 11:47:02 -86.240116 0.000018 BFGS: 50 11:47:03 -86.240116 0.000013 BFGS: 51 11:47:03 -86.240116 0.000009 BFGS: 52 11:47:03 -86.240116 0.000006 BFGS: 53 11:47:03 -86.240116 0.000006 BFGS: 54 11:47:03 -86.240116 0.000005 BFGS: 55 11:47:03 -86.240116 0.000006 BFGS: 56 11:47:03 -86.240116 0.000008 BFGS: 57 11:47:03 -86.240116 0.000009 BFGS: 58 11:47:03 -86.240116 0.000011 BFGS: 59 11:47:03 -86.240116 0.000013 BFGS: 60 11:47:03 -86.240116 0.000011 BFGS: 61 11:47:03 -86.240116 0.000010 BFGS: 62 11:47:03 -86.240116 0.000011 BFGS: 63 11:47:03 -86.240116 0.000009 BFGS: 64 11:47:03 -86.240116 0.000004 BFGS: 65 11:47:03 -86.240116 0.000001 BFGS: 66 11:47:03 -86.240116 0.000001 BFGS: 67 11:47:03 -86.240116 0.000000 BFGS: 68 11:47:03 -86.240116 0.000000 BFGS: 69 11:47:03 -86.240116 0.000000 BFGS: 70 11:47:03 -86.240116 0.000000 BFGS: 71 11:47:03 -86.240116 0.000000 BFGS: 72 11:47:03 -86.240116 0.000000 BFGS: 73 11:47:03 -86.240116 0.000000 BFGS: 74 11:47:03 -86.240116 0.000000 BFGS: 75 11:47:03 -86.240116 0.000000 BFGS: 76 11:47:03 -86.240116 0.000000 BFGS: 77 11:47:03 -86.240116 0.000000 BFGS: 78 11:47:03 -86.240116 0.000000 BFGS: 79 11:47:03 -86.240116 0.000000 BFGS: 80 11:47:03 -86.240116 0.000000 BFGS: 81 11:47:03 -86.240116 0.000000 BFGS: 82 11:47:03 -86.240116 0.000000 BFGS: 83 11:47:03 -86.240116 0.000000 BFGS: 84 11:47:03 -86.240116 0.000000 BFGS: 85 11:47:03 -86.240116 0.000000 BFGS: 86 11:47:03 -86.240116 0.000000 BFGS: 87 11:47:03 -86.240116 0.000000 BFGS: 88 11:47:03 -86.240116 0.000000 BFGS: 89 11:47:03 -86.240116 0.000000 BFGS: 90 11:47:03 -86.240116 0.000000 BFGS: 91 11:47:03 -86.240116 0.000000 BFGS: 92 11:47:03 -86.240116 0.000000 BFGS: 93 11:47:03 -86.240116 0.000000 BFGS: 94 11:47:03 -86.240116 0.000000 BFGS: 95 11:47:03 -86.240116 0.000000 BFGS: 96 11:47:03 -86.240116 0.000000 BFGS: 97 11:47:03 -86.240116 0.000000 BFGS: 98 11:47:03 -86.240116 0.000000 BFGS: 99 11:47:03 -86.240116 0.000000 BFGS: 100 11:47:03 -86.240116 0.000000 BFGS: 101 11:47:03 -86.240116 0.000000 BFGS: 102 11:47:03 -86.240116 0.000000 BFGS: 103 11:47:03 -86.240116 0.000000 BFGS: 104 11:47:03 -86.240116 0.000000 BFGS: 105 11:47:03 -86.240116 0.000000 BFGS: 106 11:47:03 -86.240116 0.000000 BFGS: 107 11:47:03 -86.240116 0.000000 BFGS: 108 11:47:03 -86.240116 0.000000 BFGS: 109 11:47:03 -86.240116 0.000000 BFGS: 110 11:47:03 -86.240116 0.000000 BFGS: 111 11:47:03 -86.240116 0.000000 BFGS: 112 11:47:03 -86.240116 0.000000 BFGS: 113 11:47:03 -86.240116 0.000000 BFGS: 114 11:47:03 -86.240116 0.000000 BFGS: 115 11:47:03 -86.240116 0.000000 BFGS: 116 11:47:03 -86.240116 0.000000 BFGS: 117 11:47:03 -86.240116 0.000000 BFGS: 118 11:47:03 -86.240116 0.000000 BFGS: 119 11:47:03 -86.240116 0.000000 BFGS: 120 11:47:03 -86.240116 0.000000 BFGS: 121 11:47:03 -86.240116 0.000000 BFGS: 122 11:47:03 -86.240116 0.000000 BFGS: 123 11:47:03 -86.240116 0.000000 BFGS: 124 11:47:03 -86.240116 0.000000 BFGS: 125 11:47:03 -86.240116 0.000000 BFGS: 126 11:47:03 -86.240116 0.000000 BFGS: 127 11:47:03 -86.240116 0.000000 BFGS: 128 11:47:04 -86.240116 0.000000 BFGS: 129 11:47:04 -86.240116 0.000000 BFGS: 130 11:47:04 -86.240116 0.000000 BFGS: 131 11:47:04 -86.240116 0.000000 BFGS: 132 11:47:04 -86.240116 0.000000 BFGS: 133 11:47:04 -86.240116 0.000000 BFGS: 134 11:47:04 -86.240116 0.000000 Minimization converged after 134 steps. Maximum force component: 9.575218347379622e-09 eV/Angstrom Maximum stress component: 1.730108319086298e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[3.33333330e-01 6.66666670e-01 1.96428421e-01] [3.33333330e-01 6.66666670e-01 4.10714136e-01] [3.33333330e-01 6.66666670e-01 9.82142707e-01] [3.33333330e-01 6.66666670e-01 8.39285564e-01] [3.33333330e-01 6.66666670e-01 6.24999850e-01] [9.99999997e-01 3.33333348e-09 7.67856993e-01] [9.99999997e-01 3.33333348e-09 9.10714136e-01] [9.99999997e-01 3.33333348e-09 4.82142707e-01] [9.99999997e-01 3.33333348e-09 5.35712785e-02] [9.99999997e-01 3.33333348e-09 3.39285564e-01] [6.66666663e-01 3.33333337e-01 6.96428421e-01] [6.66666663e-01 3.33333337e-01 5.53571279e-01] [6.66666663e-01 3.33333337e-01 2.67856993e-01] [6.66666663e-01 3.33333337e-01 1.24999850e-01] [3.33333330e-01 6.66666670e-01 9.28571279e-01] [3.33333330e-01 6.66666670e-01 3.57142707e-01] [3.33333330e-01 6.66666670e-01 1.42856993e-01] [3.33333330e-01 6.66666670e-01 5.71428421e-01] [3.33333330e-01 6.66666670e-01 7.85714136e-01] [9.99999997e-01 3.33333348e-09 7.14285564e-01] [9.99999997e-01 3.33333348e-09 8.57142707e-01] [9.99999997e-01 3.33333348e-09 4.28571279e-01] [9.99999997e-01 3.33333348e-09 9.99999850e-01] [9.99999997e-01 3.33333348e-09 2.85714136e-01] [6.66666663e-01 3.33333337e-01 2.14285564e-01] [6.66666663e-01 3.33333337e-01 4.99999850e-01] [6.66666663e-01 3.33333337e-01 7.14284214e-02] [6.66666663e-01 3.33333337e-01 6.42856993e-01]] cellpar = Cell([[3.8226184424481433, -9.057497952225543e-19, -6.689208121820714e-33], [-1.9113092212240717, 3.3104846801349956, -1.337841588474321e-32], [-7.647647301154606e-32, -2.207697578544514e-31, 43.6961684385846]]) forces = [[ 1.39776695e-41 4.03502750e-41 -7.98638559e-09] [-9.76709204e-42 -2.81953189e-41 5.58059861e-09] [-2.24012755e-42 -6.46672626e-42 1.27993600e-09] [ 9.38014788e-42 2.70783013e-41 -5.35951131e-09] [-6.44334064e-42 -1.86004231e-41 3.68151520e-09] [ 1.76933815e-42 5.10766698e-42 -1.01094225e-09] [ 6.08334448e-42 1.75611980e-41 -3.47582511e-09] [ 4.39762494e-31 -4.35251990e-31 -6.82590377e-09] [-3.14116067e-32 -2.99452085e-41 5.92694800e-09] [-1.34260198e-41 -3.87577907e-41 7.67119087e-09] [ 3.76939281e-31 -4.35251990e-31 6.22918796e-09] [ 1.36006001e-41 3.92617635e-41 -7.77094041e-09] [-6.28232134e-32 1.99618575e-41 -3.95097905e-09] [-7.39157759e-43 -2.13377622e-42 4.22330694e-10] [-1.65463687e-42 -4.77655109e-42 9.45405670e-10] [-1.67584242e-41 -4.83776659e-41 9.57521835e-09] [ 3.57794810e-42 1.03287025e-41 -2.04432313e-09] [ 1.59136903e-42 4.59391160e-42 -9.09256490e-10] [ 4.30842119e-42 1.24374081e-41 -2.46169169e-09] [ 1.25646427e-31 -1.65705606e-41 3.27975178e-09] [ 7.24212601e-42 2.09063303e-41 -4.13791517e-09] [ 1.19111824e-42 3.43848081e-42 -6.80566208e-10] [-7.41718042e-42 -2.14116716e-41 4.23793556e-09] [ 6.28232134e-32 -1.06127843e-41 2.10055043e-09] [ 1.31104396e-41 3.78467841e-41 -7.49087860e-09] [-5.02585707e-31 4.35251990e-31 -7.39817422e-09] [-3.76939281e-31 4.35251990e-31 4.49946627e-09] [-1.06293389e-41 -3.06844246e-41 6.07325840e-09]] stress = [-1.73010832e-11 -1.73010832e-11 1.14938307e-12 1.30087785e-40 4.50637309e-41 5.11457386e-27] energy per atom = -3.080004130545876 =============================================== 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