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 14:45:24 -190.647438 0.140602 BFGS: 1 14:45:24 -190.659789 0.121687 BFGS: 2 14:45:24 -190.702068 0.065070 BFGS: 3 14:45:24 -190.703661 0.051442 BFGS: 4 14:45:24 -190.707236 0.042133 BFGS: 5 14:45:25 -190.707572 0.041794 BFGS: 6 14:45:25 -190.708737 0.039683 BFGS: 7 14:45:25 -190.709070 0.038529 BFGS: 8 14:45:25 -190.709374 0.037136 BFGS: 9 14:45:25 -190.709615 0.035904 BFGS: 10 14:45:25 -190.709912 0.034271 BFGS: 11 14:45:25 -190.710197 0.032660 BFGS: 12 14:45:25 -190.710597 0.044500 BFGS: 13 14:45:25 -190.711235 0.054680 BFGS: 14 14:45:25 -190.712193 0.048594 BFGS: 15 14:45:25 -190.713179 0.024798 BFGS: 16 14:45:25 -190.713790 0.021925 BFGS: 17 14:45:25 -190.714054 0.016553 BFGS: 18 14:45:25 -190.714197 0.013340 BFGS: 19 14:45:25 -190.714303 0.010560 BFGS: 20 14:45:25 -190.714373 0.008601 BFGS: 21 14:45:25 -190.714416 0.008315 BFGS: 22 14:45:25 -190.714443 0.005971 BFGS: 23 14:45:25 -190.714456 0.005891 BFGS: 24 14:45:25 -190.714460 0.005807 BFGS: 25 14:45:25 -190.714461 0.005681 BFGS: 26 14:45:25 -190.714463 0.005527 BFGS: 27 14:45:25 -190.714466 0.005348 BFGS: 28 14:45:25 -190.714469 0.005158 BFGS: 29 14:45:25 -190.714475 0.004914 BFGS: 30 14:45:25 -190.714487 0.007061 BFGS: 31 14:45:25 -190.714509 0.009665 BFGS: 32 14:45:25 -190.714541 0.009926 BFGS: 33 14:45:25 -190.714570 0.006071 BFGS: 34 14:45:26 -190.714582 0.001391 BFGS: 35 14:45:26 -190.714584 0.001005 BFGS: 36 14:45:26 -190.714585 0.000793 BFGS: 37 14:45:26 -190.714585 0.000445 BFGS: 38 14:45:26 -190.714586 0.000432 BFGS: 39 14:45:26 -190.714586 0.000379 BFGS: 40 14:45:26 -190.714586 0.000268 BFGS: 41 14:45:26 -190.714586 0.000121 BFGS: 42 14:45:26 -190.714586 0.000059 BFGS: 43 14:45:26 -190.714586 0.000019 BFGS: 44 14:45:26 -190.714586 0.000009 BFGS: 45 14:45:26 -190.714586 0.000005 BFGS: 46 14:45:26 -190.714586 0.000002 BFGS: 47 14:45:26 -190.714586 0.000001 BFGS: 48 14:45:26 -190.714586 0.000000 BFGS: 49 14:45:26 -190.714586 0.000000 BFGS: 50 14:45:26 -190.714586 0.000000 BFGS: 51 14:45:26 -190.714586 0.000000 BFGS: 52 14:45:26 -190.714586 0.000000 BFGS: 53 14:45:26 -190.714586 0.000000 BFGS: 54 14:45:26 -190.714586 0.000000 BFGS: 55 14:45:27 -190.714586 0.000000 Minimization converged after 55 steps. Maximum force component: 9.01177865317293e-09 eV/Angstrom Maximum stress component: 2.73750310121062e-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 = [[3.56214911e-35 7.17358612e-35 3.17609610e-01] [8.66638195e-35 3.07069099e-35 8.17609610e-01] [0.00000000e+00 0.00000000e+00 6.82390390e-01] [0.00000000e+00 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([[10.392691828423436, -2.144939092859795e-18, 5.265549616551486e-38], [-5.196345914211718, 9.000335137117643, -4.4213422648846496e-38], [-5.582308537571569e-38, 4.108526639638264e-38, 17.024415377441215]]) forces = [[ 3.41599512e-31 -5.91667710e-31 5.79526947e-10] [-1.19559829e-30 8.87501565e-31 5.79526947e-10] [ 2.98899573e-31 6.65626174e-31 -5.79526947e-10] [ 5.12399268e-31 2.95833855e-31 -5.79526947e-10] [-3.41599512e-31 2.18187574e-47 9.01177865e-09] [-3.41599512e-31 2.18187574e-47 9.01177865e-09] [-1.70799756e-31 2.95833855e-31 -9.01177865e-09] [ 1.70799756e-31 -2.95833855e-31 -9.01177865e-09] [ 8.19497471e-26 2.12630518e-09 -2.79789494e-31] [-1.84143430e-09 -1.06315259e-09 2.79789494e-31] [ 1.84143430e-09 -1.06315259e-09 4.19684241e-31] [ 6.00285346e-25 -2.12630518e-09 -5.59578989e-31] [ 1.84143430e-09 1.06315259e-09 1.11915798e-30] [-1.84143430e-09 1.06315259e-09 -1.14425119e-47] [-3.26648829e-25 -1.89376194e-09 3.76332762e-48] [ 1.64004595e-09 9.46880972e-10 -1.39894747e-31] [-1.64004595e-09 9.46880972e-10 4.19684241e-31] [ 5.80040417e-26 1.89376194e-09 -5.59578989e-31] [-1.64004595e-09 -9.46880972e-10 1.39894747e-31] [ 1.64004595e-09 -9.46880972e-10 -2.79789494e-31] [ 5.64960317e-25 2.27657935e-09 6.25035220e-10] [-1.97157555e-09 -1.13828968e-09 6.25035220e-10] [ 1.97157555e-09 -1.13828968e-09 6.25035220e-10] [-2.76707424e-26 -2.27657935e-09 6.25035220e-10] [ 1.97157555e-09 1.13828968e-09 6.25035220e-10] [-1.97157555e-09 1.13828968e-09 6.25035220e-10] [ 1.97157555e-09 1.13828968e-09 -6.25035220e-10] [-2.76707424e-26 -2.27657935e-09 -6.25035220e-10] [-1.97157555e-09 1.13828968e-09 -6.25035220e-10] [-1.97157555e-09 -1.13828968e-09 -6.25035220e-10] [ 2.96315530e-25 2.27657935e-09 -6.25035220e-10] [ 1.97157555e-09 -1.13828968e-09 -6.25035220e-10] [ 1.32384594e-25 9.20867701e-10 -1.59869337e-09] [-7.97494822e-10 -4.60433850e-10 -1.59869337e-09] [ 7.97494822e-10 -4.60433850e-10 -1.59869337e-09] [ 1.93780008e-27 -9.20867701e-10 -1.59869337e-09] [ 7.97494822e-10 4.60433850e-10 -1.59869337e-09] [-7.97494822e-10 4.60433850e-10 -1.59869337e-09] [ 7.97494822e-10 4.60433850e-10 1.59869337e-09] [-1.99545790e-25 -9.20867701e-10 1.59869337e-09] [-7.97494822e-10 4.60433850e-10 1.59869337e-09] [-7.97494822e-10 -4.60433850e-10 1.59869337e-09] [-1.93780008e-27 9.20867701e-10 1.59869337e-09] [ 7.97494822e-10 -4.60433850e-10 1.59869337e-09] [-3.89314391e-10 -9.32051342e-11 1.07891710e-09] [ 2.75375209e-10 -2.90553585e-10 1.07891710e-09] [ 1.13939181e-10 3.83758720e-10 1.07891710e-09] [ 3.89314391e-10 9.32051342e-11 1.07891710e-09] [-2.75375209e-10 2.90553585e-10 1.07891710e-09] [-1.13939181e-10 -3.83758720e-10 1.07891710e-09] [ 1.13939181e-10 -3.83758720e-10 -1.07891710e-09] [-3.89314391e-10 9.32051342e-11 -1.07891710e-09] [ 2.75375209e-10 2.90553585e-10 -1.07891710e-09] [-1.13939181e-10 3.83758720e-10 -1.07891710e-09] [ 3.89314391e-10 -9.32051342e-11 -1.07891710e-09] [-2.75375209e-10 -2.90553585e-10 -1.07891710e-09] [ 3.89314391e-10 9.32051342e-11 -1.07891710e-09] [-2.75375209e-10 2.90553585e-10 -1.07891710e-09] [-1.13939181e-10 -3.83758720e-10 -1.07891710e-09] [-3.89314391e-10 -9.32051342e-11 -1.07891710e-09] [ 2.75375209e-10 -2.90553585e-10 -1.07891710e-09] [ 1.13939181e-10 3.83758720e-10 -1.07891710e-09] [-1.13939181e-10 3.83758720e-10 1.07891710e-09] [ 3.89314391e-10 -9.32051342e-11 1.07891710e-09] [-2.75375209e-10 -2.90553585e-10 1.07891710e-09] [ 1.13939181e-10 -3.83758720e-10 1.07891710e-09] [-3.89314391e-10 9.32051342e-11 1.07891710e-09] [ 2.75375209e-10 2.90553585e-10 1.07891710e-09]] stress = [ 1.30331057e-11 1.30331057e-11 -2.73750310e-11 -8.58061260e-34 1.02296153e-49 -7.52682430e-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