element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: SW_LeeHwang_2012GGA_Si__MO_040570764911_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:38:10 -190.647438 0.1406 BFGS: 1 15:38:10 -190.659789 0.1217 BFGS: 2 15:38:10 -190.702068 0.0651 BFGS: 3 15:38:10 -190.703661 0.0514 BFGS: 4 15:38:10 -190.707236 0.0421 BFGS: 5 15:38:10 -190.707572 0.0418 BFGS: 6 15:38:10 -190.708737 0.0397 BFGS: 7 15:38:10 -190.709070 0.0385 BFGS: 8 15:38:10 -190.709374 0.0371 BFGS: 9 15:38:10 -190.709615 0.0359 BFGS: 10 15:38:10 -190.709912 0.0343 BFGS: 11 15:38:11 -190.710197 0.0327 BFGS: 12 15:38:11 -190.710597 0.0445 BFGS: 13 15:38:11 -190.711235 0.0547 BFGS: 14 15:38:11 -190.712193 0.0486 BFGS: 15 15:38:11 -190.713179 0.0248 BFGS: 16 15:38:11 -190.713790 0.0219 BFGS: 17 15:38:11 -190.714054 0.0166 BFGS: 18 15:38:11 -190.714197 0.0133 BFGS: 19 15:38:11 -190.714303 0.0106 BFGS: 20 15:38:11 -190.714373 0.0086 BFGS: 21 15:38:11 -190.714416 0.0083 BFGS: 22 15:38:11 -190.714443 0.0060 BFGS: 23 15:38:11 -190.714456 0.0059 BFGS: 24 15:38:11 -190.714460 0.0058 BFGS: 25 15:38:11 -190.714461 0.0057 BFGS: 26 15:38:11 -190.714463 0.0055 BFGS: 27 15:38:11 -190.714466 0.0053 BFGS: 28 15:38:11 -190.714469 0.0052 BFGS: 29 15:38:12 -190.714475 0.0049 BFGS: 30 15:38:12 -190.714487 0.0071 BFGS: 31 15:38:12 -190.714509 0.0097 BFGS: 32 15:38:12 -190.714541 0.0099 BFGS: 33 15:38:12 -190.714570 0.0061 BFGS: 34 15:38:12 -190.714582 0.0014 BFGS: 35 15:38:12 -190.714584 0.0010 BFGS: 36 15:38:12 -190.714585 0.0008 BFGS: 37 15:38:12 -190.714585 0.0004 BFGS: 38 15:38:12 -190.714586 0.0004 BFGS: 39 15:38:12 -190.714586 0.0004 BFGS: 40 15:38:12 -190.714586 0.0003 BFGS: 41 15:38:12 -190.714586 0.0001 BFGS: 42 15:38:13 -190.714586 0.0001 BFGS: 43 15:38:13 -190.714586 0.0000 BFGS: 44 15:38:13 -190.714586 0.0000 BFGS: 45 15:38:13 -190.714586 0.0000 BFGS: 46 15:38:13 -190.714586 0.0000 BFGS: 47 15:38:13 -190.714586 0.0000 BFGS: 48 15:38:13 -190.714586 0.0000 BFGS: 49 15:38:13 -190.714586 0.0000 BFGS: 50 15:38:13 -190.714586 0.0000 BFGS: 51 15:38:13 -190.714586 0.0000 BFGS: 52 15:38:13 -190.714586 0.0000 BFGS: 53 15:38:13 -190.714586 0.0000 BFGS: 54 15:38:13 -190.714586 0.0000 BFGS: 55 15:38:13 -190.714586 0.0000 Minimization converged after 55 steps. Maximum force component: 9.011772591181742e-09 eV/Angstrom Maximum stress component: 2.7374633613675477e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 3.17609610e-01] [0.00000000e+00 0.00000000e+00 8.17609610e-01] [1.74967701e-35 1.87929085e-35 6.82390390e-01] [1.64697395e-35 0.00000000e+00 1.82390390e-01] [3.33333333e-01 6.66666667e-01 3.19394663e-01] [6.66666667e-01 3.33333333e-01 8.19394663e-01] [6.66666667e-01 3.33333333e-01 6.80605337e-01] [3.33333333e-01 6.66666667e-01 1.80605337e-01] [5.33886832e-01 6.77736647e-02 2.50000000e-01] [9.32226335e-01 4.66113168e-01 2.50000000e-01] [5.33886832e-01 4.66113168e-01 2.50000000e-01] [4.66113168e-01 9.32226335e-01 7.50000000e-01] [6.77736647e-02 5.33886832e-01 7.50000000e-01] [4.66113168e-01 5.33886832e-01 7.50000000e-01] [7.98086081e-01 5.96172162e-01 2.50000000e-01] [4.03827838e-01 2.01913919e-01 2.50000000e-01] [7.98086081e-01 2.01913919e-01 2.50000000e-01] [2.01913919e-01 4.03827838e-01 7.50000000e-01] [5.96172162e-01 7.98086081e-01 7.50000000e-01] [2.01913919e-01 7.98086081e-01 7.50000000e-01] [5.42616067e-01 8.52321338e-02 6.35308534e-01] [9.14767866e-01 4.57383933e-01 6.35308534e-01] [5.42616067e-01 4.57383933e-01 6.35308534e-01] [4.57383933e-01 9.14767866e-01 1.35308534e-01] [8.52321338e-02 5.42616067e-01 1.35308534e-01] [4.57383933e-01 5.42616067e-01 1.35308534e-01] [8.52321338e-02 5.42616067e-01 3.64691466e-01] [4.57383933e-01 9.14767866e-01 3.64691466e-01] [4.57383933e-01 5.42616067e-01 3.64691466e-01] [9.14767866e-01 4.57383933e-01 8.64691466e-01] [5.42616067e-01 8.52321338e-02 8.64691466e-01] [5.42616067e-01 4.57383933e-01 8.64691466e-01] [8.77173078e-01 7.54346156e-01 1.39491925e-01] [2.45653844e-01 1.22826922e-01 1.39491925e-01] [8.77173078e-01 1.22826922e-01 1.39491925e-01] [1.22826922e-01 2.45653844e-01 6.39491925e-01] [7.54346156e-01 8.77173078e-01 6.39491925e-01] [1.22826922e-01 8.77173078e-01 6.39491925e-01] [7.54346156e-01 8.77173078e-01 8.60508075e-01] [1.22826922e-01 2.45653844e-01 8.60508075e-01] [1.22826922e-01 8.77173078e-01 8.60508075e-01] [2.45653844e-01 1.22826922e-01 3.60508075e-01] [8.77173078e-01 7.54346156e-01 3.60508075e-01] [8.77173078e-01 1.22826922e-01 3.60508075e-01] [2.79481163e-01 9.50724862e-01 6.50711701e-02] [4.92751379e-02 3.28756301e-01 6.50711701e-02] [6.71243699e-01 7.20518837e-01 6.50711701e-02] [7.20518837e-01 4.92751379e-02 5.65071170e-01] [9.50724862e-01 6.71243699e-01 5.65071170e-01] [3.28756301e-01 2.79481163e-01 5.65071170e-01] [9.50724862e-01 2.79481163e-01 9.34928830e-01] [3.28756301e-01 4.92751379e-02 9.34928830e-01] [7.20518837e-01 6.71243699e-01 9.34928830e-01] [4.92751379e-02 7.20518837e-01 4.34928830e-01] [6.71243699e-01 9.50724862e-01 4.34928830e-01] [2.79481163e-01 3.28756301e-01 4.34928830e-01] [7.20518837e-01 4.92751379e-02 9.34928830e-01] [9.50724862e-01 6.71243699e-01 9.34928830e-01] [3.28756301e-01 2.79481163e-01 9.34928830e-01] [2.79481163e-01 9.50724862e-01 4.34928830e-01] [4.92751379e-02 3.28756301e-01 4.34928830e-01] [6.71243699e-01 7.20518837e-01 4.34928830e-01] [4.92751379e-02 7.20518837e-01 6.50711701e-02] [6.71243699e-01 9.50724862e-01 6.50711701e-02] [2.79481163e-01 3.28756301e-01 6.50711701e-02] [9.50724862e-01 2.79481163e-01 5.65071170e-01] [3.28756301e-01 4.92751379e-02 5.65071170e-01] [7.20518837e-01 6.71243699e-01 5.65071170e-01]] cellpar = Cell([[10.392691828423443, -2.672920358432248e-18, -5.860370018298033e-38], [-5.196345914211721, 9.000335137117647, -1.4476762417745253e-37], [1.4519938790813044e-37, 9.948348278841e-37, 17.024415377441215]]) forces = [[-1.19559829e-30 8.87501565e-31 5.79538483e-10] [ 5.97799146e-31 -1.47916928e-31 5.79538483e-10] [ 7.68598902e-31 -4.43750783e-31 -5.79538483e-10] [-1.70799756e-30 5.91667710e-31 -5.79538483e-10] [ 3.41599512e-31 -2.95833855e-31 9.01177259e-09] [ 3.41599512e-31 -2.95833855e-31 9.01177259e-09] [ 4.26999390e-31 -1.47916928e-31 -9.01177259e-09] [ 2.56199634e-31 -1.47916928e-31 -9.01177259e-09] [ 7.04920133e-26 2.12628826e-09 -4.11231221e-47] [-1.84141965e-09 -1.06314413e-09 3.09452044e-47] [ 1.84141965e-09 -1.06314413e-09 1.01779177e-47] [-7.04920133e-26 -2.12628826e-09 4.11231221e-47] [ 1.84141965e-09 1.06314413e-09 -3.09452044e-47] [-1.84141965e-09 1.06314413e-09 -1.01779177e-47] [-8.18047992e-26 -1.89376016e-09 3.66259511e-47] [ 1.64004440e-09 9.46880078e-10 -2.75610772e-47] [-1.64004440e-09 9.46880078e-10 -9.06487390e-48] [ 8.18047992e-26 1.89376016e-09 3.49736868e-32] [-1.64004440e-09 -9.46880078e-10 3.49736868e-32] [ 1.64004440e-09 -9.46880078e-10 -3.49736868e-32] [ 2.71749490e-25 2.27657166e-09 6.25043751e-10] [-1.97156889e-09 -1.13828583e-09 6.25043751e-10] [ 1.97156889e-09 -1.13828583e-09 6.25043751e-10] [-3.33599125e-25 -2.27657166e-09 6.25043751e-10] [ 1.97156889e-09 1.13828583e-09 6.25043751e-10] [-1.97156889e-09 1.13828583e-09 6.25043751e-10] [ 1.97156889e-09 1.13828583e-09 -6.25043751e-10] [-5.40394278e-25 -2.27657166e-09 -6.25043751e-10] [-1.97156889e-09 1.13828583e-09 -6.25043751e-10] [-1.97156889e-09 -1.13828583e-09 -6.25043751e-10] [ 5.40394278e-25 2.27657166e-09 -6.25043751e-10] [ 1.97156889e-09 -1.13828583e-09 -6.25043751e-10] [ 1.09743574e-25 9.20887115e-10 -1.59869919e-09] [-7.97511636e-10 -4.60443558e-10 -1.59869919e-09] [ 7.97511636e-10 -4.60443558e-10 -1.59869919e-09] [ 2.45788192e-26 -9.20887115e-10 -1.59869919e-09] [ 7.97511636e-10 4.60443558e-10 -1.59869919e-09] [-7.97511636e-10 4.60443558e-10 -1.59869919e-09] [ 7.97511636e-10 4.60443558e-10 1.59869919e-09] [-1.09743574e-25 -9.20887115e-10 1.59869919e-09] [-7.97511636e-10 4.60443558e-10 1.59869919e-09] [-7.97511636e-10 -4.60443558e-10 1.59869919e-09] [-2.45788192e-26 9.20887115e-10 1.59869919e-09] [ 7.97511636e-10 -4.60443558e-10 1.59869919e-09] [-3.89317869e-10 -9.31804662e-11 1.07891212e-09] [ 2.75355585e-10 -2.90568932e-10 1.07891212e-09] [ 1.13962284e-10 3.83749398e-10 1.07891212e-09] [ 3.89317869e-10 9.31804662e-11 1.07891212e-09] [-2.75355585e-10 2.90568932e-10 1.07891212e-09] [-1.13962284e-10 -3.83749398e-10 1.07891212e-09] [ 1.13962284e-10 -3.83749398e-10 -1.07891212e-09] [-3.89317869e-10 9.31804662e-11 -1.07891212e-09] [ 2.75355585e-10 2.90568932e-10 -1.07891212e-09] [-1.13962284e-10 3.83749398e-10 -1.07891212e-09] [ 3.89317869e-10 -9.31804662e-11 -1.07891212e-09] [-2.75355585e-10 -2.90568932e-10 -1.07891212e-09] [ 3.89317869e-10 9.31804662e-11 -1.07891212e-09] [-2.75355585e-10 2.90568932e-10 -1.07891212e-09] [-1.13962284e-10 -3.83749398e-10 -1.07891212e-09] [-3.89317869e-10 -9.31804662e-11 -1.07891212e-09] [ 2.75355585e-10 -2.90568932e-10 -1.07891212e-09] [ 1.13962284e-10 3.83749398e-10 -1.07891212e-09] [-1.13962284e-10 3.83749398e-10 1.07891212e-09] [ 3.89317869e-10 -9.31804662e-11 1.07891212e-09] [-2.75355585e-10 -2.90568932e-10 1.07891212e-09] [ 1.13962284e-10 -3.83749398e-10 1.07891212e-09] [-3.89317869e-10 9.31804662e-11 1.07891212e-09] [ 2.75355585e-10 2.90568932e-10 1.07891212e-09]] stress = [ 1.30335411e-11 1.30335411e-11 -2.73746336e-11 -2.96247510e-48 -8.44520736e-49 -2.53406645e-27] energy per atom = -2.8046262603058203 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0