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 15:30:00 -61.562960 0.2082 BFGS: 1 15:30:00 -61.564784 0.2013 BFGS: 2 15:30:00 -61.586688 0.1357 BFGS: 3 15:30:00 -61.596406 0.1622 BFGS: 4 15:30:00 -61.598399 0.1220 BFGS: 5 15:30:00 -61.599365 0.0562 BFGS: 6 15:30:00 -61.599660 0.0368 BFGS: 7 15:30:00 -61.599852 0.0251 BFGS: 8 15:30:00 -61.599979 0.0199 BFGS: 9 15:30:00 -61.600045 0.0147 BFGS: 10 15:30:00 -61.600064 0.0077 BFGS: 11 15:30:00 -61.600069 0.0044 BFGS: 12 15:30:01 -61.600070 0.0022 BFGS: 13 15:30:01 -61.600071 0.0020 BFGS: 14 15:30:01 -61.600072 0.0020 BFGS: 15 15:30:01 -61.600073 0.0026 BFGS: 16 15:30:01 -61.600074 0.0028 BFGS: 17 15:30:01 -61.600076 0.0018 BFGS: 18 15:30:01 -61.600076 0.0014 BFGS: 19 15:30:01 -61.600077 0.0014 BFGS: 20 15:30:01 -61.600077 0.0015 BFGS: 21 15:30:01 -61.600077 0.0015 BFGS: 22 15:30:01 -61.600078 0.0019 BFGS: 23 15:30:01 -61.600079 0.0027 BFGS: 24 15:30:01 -61.600081 0.0033 BFGS: 25 15:30:01 -61.600082 0.0024 BFGS: 26 15:30:01 -61.600083 0.0009 BFGS: 27 15:30:01 -61.600083 0.0002 BFGS: 28 15:30:01 -61.600083 0.0002 BFGS: 29 15:30:01 -61.600083 0.0001 BFGS: 30 15:30:01 -61.600083 0.0001 BFGS: 31 15:30:01 -61.600083 0.0001 BFGS: 32 15:30:01 -61.600083 0.0000 BFGS: 33 15:30:01 -61.600083 0.0000 BFGS: 34 15:30:01 -61.600083 0.0000 BFGS: 35 15:30:01 -61.600083 0.0000 BFGS: 36 15:30:01 -61.600083 0.0000 BFGS: 37 15:30:01 -61.600083 0.0000 BFGS: 38 15:30:02 -61.600083 0.0000 BFGS: 39 15:30:02 -61.600083 0.0000 BFGS: 40 15:30:02 -61.600083 0.0000 BFGS: 41 15:30:02 -61.600083 0.0000 BFGS: 42 15:30:02 -61.600083 0.0000 BFGS: 43 15:30:02 -61.600083 0.0000 BFGS: 44 15:30:02 -61.600083 0.0000 BFGS: 45 15:30:02 -61.600083 0.0000 BFGS: 46 15:30:02 -61.600083 0.0000 BFGS: 47 15:30:02 -61.600083 0.0000 BFGS: 48 15:30:02 -61.600083 0.0000 BFGS: 49 15:30:02 -61.600083 0.0000 BFGS: 50 15:30:02 -61.600083 0.0000 BFGS: 51 15:30:02 -61.600083 0.0000 BFGS: 52 15:30:02 -61.600083 0.0000 BFGS: 53 15:30:02 -61.600083 0.0000 BFGS: 54 15:30:02 -61.600083 0.0000 BFGS: 55 15:30:02 -61.600083 0.0000 BFGS: 56 15:30:02 -61.600083 0.0000 BFGS: 57 15:30:02 -61.600083 0.0000 BFGS: 58 15:30:02 -61.600083 0.0000 BFGS: 59 15:30:02 -61.600083 0.0000 BFGS: 60 15:30:02 -61.600083 0.0000 BFGS: 61 15:30:03 -61.600083 0.0000 BFGS: 62 15:30:03 -61.600083 0.0000 BFGS: 63 15:30:03 -61.600083 0.0000 BFGS: 64 15:30:03 -61.600083 0.0000 BFGS: 65 15:30:03 -61.600083 0.0000 BFGS: 66 15:30:03 -61.600083 0.0000 BFGS: 67 15:30:03 -61.600083 0.0000 BFGS: 68 15:30:03 -61.600083 0.0000 BFGS: 69 15:30:03 -61.600083 0.0000 BFGS: 70 15:30:03 -61.600083 0.0000 BFGS: 71 15:30:03 -61.600083 0.0000 BFGS: 72 15:30:03 -61.600083 0.0000 BFGS: 73 15:30:03 -61.600083 0.0000 BFGS: 74 15:30:03 -61.600083 0.0000 BFGS: 75 15:30:03 -61.600083 0.0000 BFGS: 76 15:30:03 -61.600083 0.0000 BFGS: 77 15:30:03 -61.600083 0.0000 BFGS: 78 15:30:03 -61.600083 0.0000 BFGS: 79 15:30:03 -61.600083 0.0000 BFGS: 80 15:30:03 -61.600083 0.0000 BFGS: 81 15:30:03 -61.600083 0.0000 BFGS: 82 15:30:04 -61.600083 0.0000 BFGS: 83 15:30:04 -61.600083 0.0000 BFGS: 84 15:30:04 -61.600083 0.0000 BFGS: 85 15:30:04 -61.600083 0.0000 BFGS: 86 15:30:04 -61.600083 0.0000 BFGS: 87 15:30:04 -61.600083 0.0000 BFGS: 88 15:30:04 -61.600083 0.0000 BFGS: 89 15:30:04 -61.600083 0.0000 BFGS: 90 15:30:04 -61.600083 0.0000 BFGS: 91 15:30:04 -61.600083 0.0000 BFGS: 92 15:30:04 -61.600083 0.0000 BFGS: 93 15:30:04 -61.600083 0.0000 BFGS: 94 15:30:04 -61.600083 0.0000 BFGS: 95 15:30:04 -61.600083 0.0000 BFGS: 96 15:30:04 -61.600083 0.0000 BFGS: 97 15:30:04 -61.600083 0.0000 BFGS: 98 15:30:04 -61.600083 0.0000 BFGS: 99 15:30:04 -61.600083 0.0000 BFGS: 100 15:30:04 -61.600083 0.0000 BFGS: 101 15:30:04 -61.600083 0.0000 BFGS: 102 15:30:04 -61.600083 0.0000 BFGS: 103 15:30:04 -61.600083 0.0000 BFGS: 104 15:30:04 -61.600083 0.0000 BFGS: 105 15:30:04 -61.600083 0.0000 BFGS: 106 15:30:04 -61.600083 0.0000 BFGS: 107 15:30:04 -61.600083 0.0000 BFGS: 108 15:30:04 -61.600083 0.0000 BFGS: 109 15:30:04 -61.600083 0.0000 BFGS: 110 15:30:04 -61.600083 0.0000 BFGS: 111 15:30:04 -61.600083 0.0000 BFGS: 112 15:30:04 -61.600083 0.0000 BFGS: 113 15:30:05 -61.600083 0.0000 BFGS: 114 15:30:05 -61.600083 0.0000 BFGS: 115 15:30:05 -61.600083 0.0000 BFGS: 116 15:30:05 -61.600083 0.0000 BFGS: 117 15:30:05 -61.600083 0.0000 BFGS: 118 15:30:05 -61.600083 0.0000 BFGS: 119 15:30:05 -61.600083 0.0000 BFGS: 120 15:30:05 -61.600083 0.0000 BFGS: 121 15:30:05 -61.600083 0.0000 BFGS: 122 15:30:05 -61.600083 0.0000 BFGS: 123 15:30:05 -61.600083 0.0000 BFGS: 124 15:30:05 -61.600083 0.0000 BFGS: 125 15:30:05 -61.600083 0.0000 BFGS: 126 15:30:05 -61.600083 0.0000 BFGS: 127 15:30:05 -61.600083 0.0000 BFGS: 128 15:30:05 -61.600083 0.0000 BFGS: 129 15:30:05 -61.600083 0.0000 BFGS: 130 15:30:05 -61.600083 0.0000 BFGS: 131 15:30:05 -61.600083 0.0000 BFGS: 132 15:30:05 -61.600083 0.0000 BFGS: 133 15:30:05 -61.600083 0.0000 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