element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP20_186_2a3b_2a3b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7978', '8.1706251', '0.17501763', '0.47490234', '0.1000502', '0.39994163', '0.075100379', '0.77499329', '0.37496795', '2.7352395e-05', '0.7000074', '0.29999183'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.7501763e-01] [0.0000000e+00 0.0000000e+00 4.7490234e-01] [3.3333333e-01 6.6666667e-01 7.5100379e-02] [3.3333333e-01 6.6666667e-01 7.7499329e-01] [3.3333333e-01 6.6666667e-01 3.7496795e-01] [0.0000000e+00 0.0000000e+00 1.0005020e-01] [0.0000000e+00 0.0000000e+00 3.9994163e-01] [3.3333333e-01 6.6666667e-01 2.7352395e-05] [3.3333333e-01 6.6666667e-01 7.0000740e-01] [3.3333333e-01 6.6666667e-01 2.9999183e-01]] spacegroup = 186 cell = [[3.7978, 0, 0], [-1.8989, 3.2889912784925, 0], [0, 0, 31.0304]] ========================================= Step Time Energy fmax BFGS: 0 11:27:37 -61.562960 0.208218 BFGS: 1 11:27:37 -61.564784 0.201340 BFGS: 2 11:27:37 -61.586688 0.135661 BFGS: 3 11:27:37 -61.596406 0.162197 BFGS: 4 11:27:37 -61.598399 0.121972 BFGS: 5 11:27:37 -61.599365 0.056237 BFGS: 6 11:27:37 -61.599660 0.036782 BFGS: 7 11:27:37 -61.599852 0.025063 BFGS: 8 11:27:37 -61.599979 0.019915 BFGS: 9 11:27:37 -61.600045 0.014671 BFGS: 10 11:27:38 -61.600064 0.007731 BFGS: 11 11:27:38 -61.600069 0.004355 BFGS: 12 11:27:38 -61.600070 0.002191 BFGS: 13 11:27:38 -61.600071 0.001955 BFGS: 14 11:27:38 -61.600072 0.001977 BFGS: 15 11:27:38 -61.600073 0.002616 BFGS: 16 11:27:38 -61.600074 0.002759 BFGS: 17 11:27:38 -61.600076 0.001818 BFGS: 18 11:27:38 -61.600076 0.001378 BFGS: 19 11:27:38 -61.600077 0.001418 BFGS: 20 11:27:38 -61.600077 0.001466 BFGS: 21 11:27:38 -61.600077 0.001533 BFGS: 22 11:27:38 -61.600078 0.001862 BFGS: 23 11:27:38 -61.600079 0.002725 BFGS: 24 11:27:38 -61.600081 0.003290 BFGS: 25 11:27:38 -61.600082 0.002424 BFGS: 26 11:27:38 -61.600083 0.000916 BFGS: 27 11:27:38 -61.600083 0.000229 BFGS: 28 11:27:38 -61.600083 0.000150 BFGS: 29 11:27:38 -61.600083 0.000127 BFGS: 30 11:27:38 -61.600083 0.000075 BFGS: 31 11:27:38 -61.600083 0.000060 BFGS: 32 11:27:38 -61.600083 0.000030 BFGS: 33 11:27:38 -61.600083 0.000012 BFGS: 34 11:27:38 -61.600083 0.000006 BFGS: 35 11:27:38 -61.600083 0.000002 BFGS: 36 11:27:38 -61.600083 0.000001 BFGS: 37 11:27:38 -61.600083 0.000000 BFGS: 38 11:27:38 -61.600083 0.000000 BFGS: 39 11:27:38 -61.600083 0.000000 BFGS: 40 11:27:38 -61.600083 0.000000 BFGS: 41 11:27:38 -61.600083 0.000000 BFGS: 42 11:27:38 -61.600083 0.000000 BFGS: 43 11:27:38 -61.600083 0.000000 BFGS: 44 11:27:38 -61.600083 0.000000 BFGS: 45 11:27:38 -61.600083 0.000000 BFGS: 46 11:27:38 -61.600083 0.000000 BFGS: 47 11:27:38 -61.600083 0.000000 BFGS: 48 11:27:38 -61.600083 0.000000 BFGS: 49 11:27:38 -61.600083 0.000000 BFGS: 50 11:27:38 -61.600083 0.000000 BFGS: 51 11:27:38 -61.600083 0.000000 BFGS: 52 11:27:38 -61.600083 0.000000 BFGS: 53 11:27:38 -61.600083 0.000000 BFGS: 54 11:27:38 -61.600083 0.000000 BFGS: 55 11:27:38 -61.600083 0.000000 BFGS: 56 11:27:38 -61.600083 0.000000 BFGS: 57 11:27:38 -61.600083 0.000000 BFGS: 58 11:27:38 -61.600083 0.000000 BFGS: 59 11:27:38 -61.600083 0.000000 BFGS: 60 11:27:38 -61.600083 0.000000 BFGS: 61 11:27:38 -61.600083 0.000000 BFGS: 62 11:27:38 -61.600083 0.000000 BFGS: 63 11:27:38 -61.600083 0.000000 BFGS: 64 11:27:39 -61.600083 0.000000 BFGS: 65 11:27:39 -61.600083 0.000000 BFGS: 66 11:27:39 -61.600083 0.000000 BFGS: 67 11:27:39 -61.600083 0.000000 BFGS: 68 11:27:39 -61.600083 0.000000 BFGS: 69 11:27:39 -61.600083 0.000000 BFGS: 70 11:27:39 -61.600083 0.000000 BFGS: 71 11:27:39 -61.600083 0.000000 BFGS: 72 11:27:39 -61.600083 0.000000 BFGS: 73 11:27:39 -61.600083 0.000000 BFGS: 74 11:27:39 -61.600083 0.000000 BFGS: 75 11:27:39 -61.600083 0.000000 BFGS: 76 11:27:39 -61.600083 0.000000 BFGS: 77 11:27:39 -61.600083 0.000000 BFGS: 78 11:27:39 -61.600083 0.000000 BFGS: 79 11:27:39 -61.600083 0.000000 BFGS: 80 11:27:39 -61.600083 0.000000 BFGS: 81 11:27:39 -61.600083 0.000000 BFGS: 82 11:27:39 -61.600083 0.000000 BFGS: 83 11:27:39 -61.600083 0.000000 BFGS: 84 11:27:39 -61.600083 0.000000 BFGS: 85 11:27:39 -61.600083 0.000000 BFGS: 86 11:27:39 -61.600083 0.000000 BFGS: 87 11:27:39 -61.600083 0.000000 BFGS: 88 11:27:39 -61.600083 0.000000 BFGS: 89 11:27:39 -61.600083 0.000000 BFGS: 90 11:27:39 -61.600083 0.000000 BFGS: 91 11:27:39 -61.600083 0.000000 BFGS: 92 11:27:39 -61.600083 0.000000 BFGS: 93 11:27:39 -61.600083 0.000000 BFGS: 94 11:27:39 -61.600083 0.000000 BFGS: 95 11:27:39 -61.600083 0.000000 BFGS: 96 11:27:39 -61.600083 0.000000 BFGS: 97 11:27:39 -61.600083 0.000000 BFGS: 98 11:27:39 -61.600083 0.000000 BFGS: 99 11:27:39 -61.600083 0.000000 BFGS: 100 11:27:39 -61.600083 0.000000 BFGS: 101 11:27:39 -61.600083 0.000000 BFGS: 102 11:27:39 -61.600083 0.000000 BFGS: 103 11:27:39 -61.600083 0.000000 BFGS: 104 11:27:39 -61.600083 0.000000 BFGS: 105 11:27:39 -61.600083 0.000000 BFGS: 106 11:27:39 -61.600083 0.000000 BFGS: 107 11:27:40 -61.600083 0.000000 BFGS: 108 11:27:40 -61.600083 0.000000 BFGS: 109 11:27:40 -61.600083 0.000000 BFGS: 110 11:27:40 -61.600083 0.000000 BFGS: 111 11:27:40 -61.600083 0.000000 BFGS: 112 11:27:40 -61.600083 0.000000 BFGS: 113 11:27:40 -61.600083 0.000000 BFGS: 114 11:27:40 -61.600083 0.000000 BFGS: 115 11:27:40 -61.600083 0.000000 BFGS: 116 11:27:40 -61.600083 0.000000 BFGS: 117 11:27:40 -61.600083 0.000000 BFGS: 118 11:27:40 -61.600083 0.000000 BFGS: 119 11:27:40 -61.600083 0.000000 BFGS: 120 11:27:40 -61.600083 0.000000 BFGS: 121 11:27:40 -61.600083 0.000000 BFGS: 122 11:27:40 -61.600083 0.000000 BFGS: 123 11:27:40 -61.600083 0.000000 BFGS: 124 11:27:40 -61.600083 0.000000 BFGS: 125 11:27:40 -61.600083 0.000000 BFGS: 126 11:27:40 -61.600083 0.000000 BFGS: 127 11:27:40 -61.600083 0.000000 BFGS: 128 11:27:40 -61.600083 0.000000 BFGS: 129 11:27:40 -61.600083 0.000000 BFGS: 130 11:27:40 -61.600083 0.000000 BFGS: 131 11:27:40 -61.600083 0.000000 BFGS: 132 11:27:40 -61.600083 0.000000 BFGS: 133 11:27:40 -61.600083 0.000000 Minimization converged after 133 steps. Maximum force component: 9.840953073270153e-09 eV/Angstrom Maximum stress component: 3.630672545537136e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 5.34658952e-35 1.75000000e-01] [7.57812647e-35 0.00000000e+00 6.75000000e-01] [0.00000000e+00 4.68915404e-36 4.75000000e-01] [3.84925711e-36 0.00000000e+00 9.75000000e-01] [3.33333333e-01 6.66666667e-01 7.50000002e-02] [6.66666667e-01 3.33333333e-01 5.75000000e-01] [3.33333333e-01 6.66666667e-01 7.75000000e-01] [6.66666667e-01 3.33333333e-01 2.75000000e-01] [3.33333333e-01 6.66666667e-01 3.75000000e-01] [6.66666667e-01 3.33333333e-01 8.75000000e-01] [0.00000000e+00 0.00000000e+00 1.00000000e-01] [0.00000000e+00 0.00000000e+00 6.00000000e-01] [0.00000000e+00 0.00000000e+00 4.00000000e-01] [2.60354343e-36 5.50304992e-37 9.00000000e-01] [3.33333333e-01 6.66666667e-01 2.57854363e-10] [6.66666667e-01 3.33333333e-01 5.00000000e-01] [3.33333333e-01 6.66666667e-01 7.00000000e-01] [6.66666667e-01 3.33333333e-01 2.00000000e-01] [3.33333333e-01 6.66666667e-01 3.00000000e-01] [6.66666667e-01 3.33333333e-01 8.00000000e-01]] cellpar = Cell([[3.8226184425835354, -1.2882580540149873e-18, 2.894014598135892e-36], [-1.9113092212917677, 3.3104846802522294, 5.994600354568342e-36], [2.1662480388793585e-35, 6.907491839401349e-35, 31.21154888447081]]) forces = [[ 3.21404366e-45 1.74100796e-30 4.71868662e-09] [ 1.50775712e-30 8.70503981e-31 4.71868662e-09] [ 5.02585707e-31 8.70503981e-31 -7.10918288e-09] [ 5.02585707e-31 8.70503981e-31 -7.10918288e-09] [ 5.02585707e-31 -8.70503981e-31 -4.58062118e-09] [-1.00517141e-30 -1.01371278e-44 -4.58062118e-09] [ 6.55588148e-45 2.09046688e-44 9.44578883e-09] [ 6.55588148e-45 2.09046688e-44 9.44578883e-09] [ 1.52140976e-45 4.85130296e-45 2.19206454e-09] [ 1.52140976e-45 4.85130296e-45 2.19206454e-09] [ 5.02585707e-31 8.70503981e-31 -8.98578552e-10] [ 5.02585707e-31 8.70503981e-31 -8.98578552e-10] [-3.36060295e-45 -1.07159185e-44 -4.84199507e-09] [-3.36060295e-45 -1.07159185e-44 -4.84199507e-09] [ 5.02585707e-31 8.70503981e-31 -9.84095307e-09] [ 5.02585707e-31 8.70503981e-31 -9.84095307e-09] [ 4.04083927e-45 1.28849808e-44 5.82208732e-09] [ 4.04083927e-45 1.28849808e-44 5.82208732e-09] [ 2.51292854e-30 -8.70503981e-31 5.09270331e-09] [-1.50775712e-30 2.61151194e-30 5.09270331e-09]] stress = [ 3.63067255e-11 3.63067255e-11 -1.30815411e-11 7.95284096e-35 -1.37747246e-34 2.00212917e-26] energy per atom = -3.0800041305458694 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0