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: SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000 ==== 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 15:38:39 -364.493555 0.3376 BFGS: 1 15:38:39 -364.509288 0.3314 BFGS: 2 15:38:39 -364.551601 0.2963 BFGS: 3 15:38:39 -364.558463 0.2875 BFGS: 4 15:38:39 -364.586607 0.2451 BFGS: 5 15:38:39 -364.602686 0.2123 BFGS: 6 15:38:39 -364.619726 0.1791 BFGS: 7 15:38:39 -364.639399 0.1556 BFGS: 8 15:38:39 -364.659941 0.1428 BFGS: 9 15:38:39 -364.679513 0.1261 BFGS: 10 15:38:39 -364.695749 0.1129 BFGS: 11 15:38:39 -364.706047 0.0775 BFGS: 12 15:38:39 -364.708724 0.0570 BFGS: 13 15:38:39 -364.710702 0.0463 BFGS: 14 15:38:39 -364.711657 0.0379 BFGS: 15 15:38:39 -364.712095 0.0245 BFGS: 16 15:38:39 -364.712358 0.0238 BFGS: 17 15:38:39 -364.712550 0.0153 BFGS: 18 15:38:39 -364.712681 0.0119 BFGS: 19 15:38:40 -364.712772 0.0109 BFGS: 20 15:38:40 -364.712842 0.0129 BFGS: 21 15:38:40 -364.712897 0.0122 BFGS: 22 15:38:40 -364.712930 0.0127 BFGS: 23 15:38:40 -364.712946 0.0125 BFGS: 24 15:38:40 -364.712957 0.0120 BFGS: 25 15:38:40 -364.712972 0.0112 BFGS: 26 15:38:40 -364.712998 0.0101 BFGS: 27 15:38:40 -364.713045 0.0087 BFGS: 28 15:38:40 -364.713122 0.0108 BFGS: 29 15:38:40 -364.713235 0.0135 BFGS: 30 15:38:40 -364.713371 0.0124 BFGS: 31 15:38:40 -364.713494 0.0089 BFGS: 32 15:38:40 -364.713569 0.0084 BFGS: 33 15:38:40 -364.713603 0.0059 BFGS: 34 15:38:40 -364.713619 0.0041 BFGS: 35 15:38:40 -364.713628 0.0031 BFGS: 36 15:38:40 -364.713634 0.0018 BFGS: 37 15:38:40 -364.713636 0.0014 BFGS: 38 15:38:40 -364.713636 0.0010 BFGS: 39 15:38:40 -364.713636 0.0004 BFGS: 40 15:38:40 -364.713636 0.0001 BFGS: 41 15:38:40 -364.713636 0.0000 BFGS: 42 15:38:40 -364.713636 0.0000 BFGS: 43 15:38:40 -364.713636 0.0000 BFGS: 44 15:38:40 -364.713636 0.0000 BFGS: 45 15:38:40 -364.713636 0.0000 BFGS: 46 15:38:41 -364.713636 0.0000 BFGS: 47 15:38:41 -364.713636 0.0000 BFGS: 48 15:38:41 -364.713636 0.0000 BFGS: 49 15:38:41 -364.713636 0.0000 BFGS: 50 15:38:41 -364.713636 0.0000 BFGS: 51 15:38:41 -364.713636 0.0000 BFGS: 52 15:38:41 -364.713636 0.0000 Minimization converged after 52 steps. Maximum force component: 7.647038592628608e-09 eV/Angstrom Maximum stress component: 3.054053908914963e-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 = [[2.39153768e-35 0.00000000e+00 3.18452464e-01] [4.21153783e-36 0.00000000e+00 8.18452464e-01] [2.28247606e-35 1.06873145e-35 6.81547536e-01] [6.43915917e-35 0.00000000e+00 1.81547536e-01] [3.33333333e-01 6.66666667e-01 3.19528629e-01] [6.66666667e-01 3.33333333e-01 8.19528629e-01] [6.66666667e-01 3.33333333e-01 6.80471371e-01] [3.33333333e-01 6.66666667e-01 1.80471371e-01] [5.33882566e-01 6.77651312e-02 2.50000000e-01] [9.32234869e-01 4.66117434e-01 2.50000000e-01] [5.33882566e-01 4.66117434e-01 2.50000000e-01] [4.66117434e-01 9.32234869e-01 7.50000000e-01] [6.77651312e-02 5.33882566e-01 7.50000000e-01] [4.66117434e-01 5.33882566e-01 7.50000000e-01] [7.96892976e-01 5.93785953e-01 2.50000000e-01] [4.06214047e-01 2.03107024e-01 2.50000000e-01] [7.96892976e-01 2.03107024e-01 2.50000000e-01] [2.03107024e-01 4.06214047e-01 7.50000000e-01] [5.93785953e-01 7.96892976e-01 7.50000000e-01] [2.03107024e-01 7.96892976e-01 7.50000000e-01] [5.42085742e-01 8.41714835e-02 6.35323067e-01] [9.15828516e-01 4.57914258e-01 6.35323067e-01] [5.42085742e-01 4.57914258e-01 6.35323067e-01] [4.57914258e-01 9.15828516e-01 1.35323067e-01] [8.41714835e-02 5.42085742e-01 1.35323067e-01] [4.57914258e-01 5.42085742e-01 1.35323067e-01] [8.41714835e-02 5.42085742e-01 3.64676933e-01] [4.57914258e-01 9.15828516e-01 3.64676933e-01] [4.57914258e-01 5.42085742e-01 3.64676933e-01] [9.15828516e-01 4.57914258e-01 8.64676933e-01] [5.42085742e-01 8.41714835e-02 8.64676933e-01] [5.42085742e-01 4.57914258e-01 8.64676933e-01] [8.76111361e-01 7.52222723e-01 1.38731102e-01] [2.47777277e-01 1.23888639e-01 1.38731102e-01] [8.76111361e-01 1.23888639e-01 1.38731102e-01] [1.23888639e-01 2.47777277e-01 6.38731102e-01] [7.52222723e-01 8.76111361e-01 6.38731102e-01] [1.23888639e-01 8.76111361e-01 6.38731102e-01] [7.52222723e-01 8.76111361e-01 8.61268898e-01] [1.23888639e-01 2.47777277e-01 8.61268898e-01] [1.23888639e-01 8.76111361e-01 8.61268898e-01] [2.47777277e-01 1.23888639e-01 3.61268898e-01] [8.76111361e-01 7.52222723e-01 3.61268898e-01] [8.76111361e-01 1.23888639e-01 3.61268898e-01] [2.80393608e-01 9.49624345e-01 6.43914228e-02] [5.03756549e-02 3.30769263e-01 6.43914228e-02] [6.69230737e-01 7.19606392e-01 6.43914228e-02] [7.19606392e-01 5.03756549e-02 5.64391423e-01] [9.49624345e-01 6.69230737e-01 5.64391423e-01] [3.30769263e-01 2.80393608e-01 5.64391423e-01] [9.49624345e-01 2.80393608e-01 9.35608577e-01] [3.30769263e-01 5.03756549e-02 9.35608577e-01] [7.19606392e-01 6.69230737e-01 9.35608577e-01] [5.03756549e-02 7.19606392e-01 4.35608577e-01] [6.69230737e-01 9.49624345e-01 4.35608577e-01] [2.80393608e-01 3.30769263e-01 4.35608577e-01] [7.19606392e-01 5.03756549e-02 9.35608577e-01] [9.49624345e-01 6.69230737e-01 9.35608577e-01] [3.30769263e-01 2.80393608e-01 9.35608577e-01] [2.80393608e-01 9.49624345e-01 4.35608577e-01] [5.03756549e-02 3.30769263e-01 4.35608577e-01] [6.69230737e-01 7.19606392e-01 4.35608577e-01] [5.03756549e-02 7.19606392e-01 6.43914228e-02] [6.69230737e-01 9.49624345e-01 6.43914228e-02] [2.80393608e-01 3.30769263e-01 6.43914228e-02] [9.49624345e-01 2.80393608e-01 5.64391423e-01] [3.30769263e-01 5.03756549e-02 5.64391423e-01] [7.19606392e-01 6.69230737e-01 5.64391423e-01]] cellpar = Cell([[10.470033681911923, 6.711673619049938e-18, -5.571674917874591e-38], [-5.235016840955962, 9.067315147014448, 1.9486546464229854e-37], [9.556049249351191e-37, -5.36774038805849e-36, 17.16917990630703]]) forces = [[-1.93579693e-30 9.68615163e-31 1.24967866e-09] [ 1.97881464e-30 -1.04312402e-30 1.24967866e-09] [ 8.81863047e-31 -3.35289864e-31 -1.24967866e-09] [-1.97881464e-30 1.04312402e-30 -1.24967866e-09] [ 6.88283354e-31 -5.96070870e-31 -7.64703859e-09] [-1.37656671e-30 2.38987346e-45 -7.64703859e-09] [-1.72070839e-31 8.94106304e-31 7.64703859e-09] [ 1.37656671e-30 -1.19214174e-30 7.64703859e-09] [-5.31641083e-25 -4.95294656e-09 -9.12262538e-47] [ 4.28937755e-09 2.47647328e-09 2.82168642e-31] [-4.28937755e-09 2.47647328e-09 -2.82168642e-31] [ 5.31641083e-25 4.95294656e-09 9.12262538e-47] [-4.28937755e-09 -2.47647328e-09 -2.82168642e-31] [ 4.28937755e-09 -2.47647328e-09 -6.84392400e-47] [ 4.05380041e-25 3.89841537e-09 4.23252963e-31] [-3.37612675e-09 -1.94920769e-09 -2.82168642e-31] [ 3.37612675e-09 -1.94920769e-09 -5.38678505e-47] [-4.05380041e-25 -3.89841537e-09 -5.64337283e-31] [ 3.37612675e-09 1.94920769e-09 2.82168642e-31] [-3.37612675e-09 1.94920769e-09 -5.64337283e-31] [ 8.79496711e-26 -2.93963630e-09 -3.18906815e-10] [ 2.54579972e-09 1.46981815e-09 -3.18906815e-10] [-2.54579972e-09 1.46981815e-09 -3.18906815e-10] [ 5.32435788e-25 2.93963630e-09 -3.18906815e-10] [-2.54579972e-09 -1.46981815e-09 -3.18906815e-10] [ 2.54579972e-09 -1.46981815e-09 -3.18906815e-10] [-2.54579972e-09 -1.46981815e-09 3.18906815e-10] [-8.79496711e-26 2.93963630e-09 3.18906815e-10] [ 2.54579972e-09 -1.46981815e-09 3.18906815e-10] [ 2.54579972e-09 1.46981815e-09 3.18906815e-10] [-5.32435788e-25 -2.93963630e-09 3.18906815e-10] [-2.54579972e-09 1.46981815e-09 3.18906815e-10] [ 3.12710036e-25 1.52098502e-09 2.39368008e-09] [-1.31721167e-09 -7.60492511e-10 2.39368008e-09] [ 1.31721167e-09 -7.60492511e-10 2.39368008e-09] [ 2.68126721e-25 -1.52098502e-09 2.39368008e-09] [ 1.31721167e-09 7.60492511e-10 2.39368008e-09] [-1.31721167e-09 7.60492511e-10 2.39368008e-09] [ 1.31721167e-09 7.60492511e-10 -2.39368008e-09] [ 2.68126721e-25 -1.52098502e-09 -2.39368008e-09] [-1.31721167e-09 7.60492511e-10 -2.39368008e-09] [-1.31721167e-09 -7.60492511e-10 -2.39368008e-09] [ 2.51730608e-27 1.52098502e-09 -2.39368008e-09] [ 1.31721167e-09 -7.60492511e-10 -2.39368008e-09] [ 2.36712602e-09 3.42245444e-09 -2.45791365e-09] [-4.14749550e-09 3.38764043e-10 -2.45791365e-09] [ 1.78036948e-09 -3.76121848e-09 -2.45791365e-09] [-2.36712602e-09 -3.42245444e-09 -2.45791365e-09] [ 4.14749550e-09 -3.38764043e-10 -2.45791365e-09] [-1.78036948e-09 3.76121848e-09 -2.45791365e-09] [ 1.78036948e-09 3.76121848e-09 2.45791365e-09] [ 2.36712602e-09 -3.42245444e-09 2.45791365e-09] [-4.14749550e-09 -3.38764043e-10 2.45791365e-09] [-1.78036948e-09 -3.76121848e-09 2.45791365e-09] [-2.36712602e-09 3.42245444e-09 2.45791365e-09] [ 4.14749550e-09 3.38764043e-10 2.45791365e-09] [-2.36712602e-09 -3.42245444e-09 2.45791365e-09] [ 4.14749550e-09 -3.38764043e-10 2.45791365e-09] [-1.78036948e-09 3.76121848e-09 2.45791365e-09] [ 2.36712602e-09 3.42245444e-09 2.45791365e-09] [-4.14749550e-09 3.38764043e-10 2.45791365e-09] [ 1.78036948e-09 -3.76121848e-09 2.45791365e-09] [-1.78036948e-09 -3.76121848e-09 -2.45791365e-09] [-2.36712602e-09 3.42245444e-09 -2.45791365e-09] [ 4.14749550e-09 3.38764043e-10 -2.45791365e-09] [ 1.78036948e-09 3.76121848e-09 -2.45791365e-09] [ 2.36712602e-09 -3.42245444e-09 -2.45791365e-09] [-4.14749550e-09 -3.38764043e-10 -2.45791365e-09]] stress = [-3.05405391e-11 -3.05405391e-11 -1.05288932e-11 1.56671444e-47 1.82848567e-34 1.68290351e-26] energy per atom = -2.2024787106263397 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0