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_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005 ==== 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 15:38:09 -289.509120 0.3340 BFGS: 1 15:38:09 -289.580131 0.2833 BFGS: 2 15:38:10 -289.732278 0.1974 BFGS: 3 15:38:10 -289.737910 0.1943 BFGS: 4 15:38:10 -289.748237 0.1841 BFGS: 5 15:38:10 -289.751910 0.1791 BFGS: 6 15:38:10 -289.762469 0.1614 BFGS: 7 15:38:10 -289.768906 0.1490 BFGS: 8 15:38:10 -289.777535 0.1315 BFGS: 9 15:38:10 -289.787656 0.1122 BFGS: 10 15:38:10 -289.800311 0.1073 BFGS: 11 15:38:10 -289.812902 0.1074 BFGS: 12 15:38:10 -289.824335 0.1113 BFGS: 13 15:38:10 -289.832369 0.1053 BFGS: 14 15:38:10 -289.834244 0.0580 BFGS: 15 15:38:10 -289.835014 0.0265 BFGS: 16 15:38:10 -289.835163 0.0139 BFGS: 17 15:38:10 -289.835256 0.0108 BFGS: 18 15:38:10 -289.835306 0.0089 BFGS: 19 15:38:10 -289.835330 0.0095 BFGS: 20 15:38:10 -289.835337 0.0097 BFGS: 21 15:38:10 -289.835340 0.0097 BFGS: 22 15:38:10 -289.835346 0.0094 BFGS: 23 15:38:10 -289.835360 0.0088 BFGS: 24 15:38:10 -289.835389 0.0073 BFGS: 25 15:38:10 -289.835440 0.0074 BFGS: 26 15:38:11 -289.835500 0.0077 BFGS: 27 15:38:11 -289.835532 0.0041 BFGS: 28 15:38:11 -289.835538 0.0009 BFGS: 29 15:38:11 -289.835539 0.0005 BFGS: 30 15:38:11 -289.835539 0.0003 BFGS: 31 15:38:11 -289.835539 0.0001 BFGS: 32 15:38:11 -289.835539 0.0001 BFGS: 33 15:38:11 -289.835539 0.0001 BFGS: 34 15:38:11 -289.835539 0.0000 BFGS: 35 15:38:11 -289.835539 0.0000 BFGS: 36 15:38:11 -289.835539 0.0000 BFGS: 37 15:38:11 -289.835539 0.0000 BFGS: 38 15:38:11 -289.835539 0.0000 BFGS: 39 15:38:11 -289.835539 0.0000 BFGS: 40 15:38:11 -289.835539 0.0000 BFGS: 41 15:38:11 -289.835539 0.0000 BFGS: 42 15:38:11 -289.835539 0.0000 BFGS: 43 15:38:11 -289.835539 0.0000 Minimization converged after 43 steps. Maximum force component: 6.835455094306165e-09 eV/Angstrom Maximum stress component: 2.8977773618370312e-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 = [[5.78940175e-36 0.00000000e+00 3.17159791e-01] [4.71064843e-35 0.00000000e+00 8.17159791e-01] [2.98940693e-35 0.00000000e+00 6.82840209e-01] [0.00000000e+00 4.21712281e-36 1.82840209e-01] [3.33333333e-01 6.66666667e-01 3.19355020e-01] [6.66666667e-01 3.33333333e-01 8.19355020e-01] [6.66666667e-01 3.33333333e-01 6.80644980e-01] [3.33333333e-01 6.66666667e-01 1.80644980e-01] [5.33940591e-01 6.78811820e-02 2.50000000e-01] [9.32118818e-01 4.66059409e-01 2.50000000e-01] [5.33940591e-01 4.66059409e-01 2.50000000e-01] [4.66059409e-01 9.32118818e-01 7.50000000e-01] [6.78811820e-02 5.33940591e-01 7.50000000e-01] [4.66059409e-01 5.33940591e-01 7.50000000e-01] [7.98505714e-01 5.97011428e-01 2.50000000e-01] [4.02988572e-01 2.01494286e-01 2.50000000e-01] [7.98505714e-01 2.01494286e-01 2.50000000e-01] [2.01494286e-01 4.02988572e-01 7.50000000e-01] [5.97011428e-01 7.98505714e-01 7.50000000e-01] [2.01494286e-01 7.98505714e-01 7.50000000e-01] [5.42786793e-01 8.55735853e-02 6.35329857e-01] [9.14426415e-01 4.57213207e-01 6.35329857e-01] [5.42786793e-01 4.57213207e-01 6.35329857e-01] [4.57213207e-01 9.14426415e-01 1.35329857e-01] [8.55735853e-02 5.42786793e-01 1.35329857e-01] [4.57213207e-01 5.42786793e-01 1.35329857e-01] [8.55735853e-02 5.42786793e-01 3.64670143e-01] [4.57213207e-01 9.14426415e-01 3.64670143e-01] [4.57213207e-01 5.42786793e-01 3.64670143e-01] [9.14426415e-01 4.57213207e-01 8.64670143e-01] [5.42786793e-01 8.55735853e-02 8.64670143e-01] [5.42786793e-01 4.57213207e-01 8.64670143e-01] [8.77706086e-01 7.55412171e-01 1.39812675e-01] [2.44587829e-01 1.22293914e-01 1.39812675e-01] [8.77706086e-01 1.22293914e-01 1.39812675e-01] [1.22293914e-01 2.44587829e-01 6.39812675e-01] [7.55412171e-01 8.77706086e-01 6.39812675e-01] [1.22293914e-01 8.77706086e-01 6.39812675e-01] [7.55412171e-01 8.77706086e-01 8.60187325e-01] [1.22293914e-01 2.44587829e-01 8.60187325e-01] [1.22293914e-01 8.77706086e-01 8.60187325e-01] [2.44587829e-01 1.22293914e-01 3.60187325e-01] [8.77706086e-01 7.55412171e-01 3.60187325e-01] [8.77706086e-01 1.22293914e-01 3.60187325e-01] [2.79215665e-01 9.51254622e-01 6.53254620e-02] [4.87453780e-02 3.27961043e-01 6.53254620e-02] [6.72038957e-01 7.20784335e-01 6.53254620e-02] [7.20784335e-01 4.87453780e-02 5.65325462e-01] [9.51254622e-01 6.72038957e-01 5.65325462e-01] [3.27961043e-01 2.79215665e-01 5.65325462e-01] [9.51254622e-01 2.79215665e-01 9.34674538e-01] [3.27961043e-01 4.87453780e-02 9.34674538e-01] [7.20784335e-01 6.72038957e-01 9.34674538e-01] [4.87453780e-02 7.20784335e-01 4.34674538e-01] [6.72038957e-01 9.51254622e-01 4.34674538e-01] [2.79215665e-01 3.27961043e-01 4.34674538e-01] [7.20784335e-01 4.87453780e-02 9.34674538e-01] [9.51254622e-01 6.72038957e-01 9.34674538e-01] [3.27961043e-01 2.79215665e-01 9.34674538e-01] [2.79215665e-01 9.51254622e-01 4.34674538e-01] [4.87453780e-02 3.27961043e-01 4.34674538e-01] [6.72038957e-01 7.20784335e-01 4.34674538e-01] [4.87453780e-02 7.20784335e-01 6.53254620e-02] [6.72038957e-01 9.51254622e-01 6.53254620e-02] [2.79215665e-01 3.27961043e-01 6.53254620e-02] [9.51254622e-01 2.79215665e-01 5.65325462e-01] [3.27961043e-01 4.87453780e-02 5.65325462e-01] [7.20784335e-01 6.72038957e-01 5.65325462e-01]] cellpar = Cell([[10.355172234907146, 1.1008581726376603e-17, -1.6355568407580358e-39], [-5.177586117453573, 8.967842215992865, 2.9095576437852658e-37], [-1.2177525917088525e-36, -2.5171875108851625e-36, 16.966770071227355]]) forces = [[ 4.05032626e-46 8.37233339e-46 -5.64326078e-09] [ 4.05032626e-46 8.37233339e-46 -5.64326078e-09] [-4.05032626e-46 -8.37233339e-46 5.64326078e-09] [ 8.50915682e-32 -1.47382919e-31 5.64326078e-09] [-3.40366273e-31 5.89531677e-31 1.55409448e-09] [-3.82912057e-31 7.36914597e-32 1.55409448e-09] [-3.40366273e-31 5.89531677e-31 -1.55409448e-09] [ 4.78640071e-31 -2.39497244e-31 -1.55409448e-09] [-1.19394011e-24 3.87317712e-09 1.25309498e-46] [-3.35426978e-09 -1.93658856e-09 -1.39421058e-31] [ 3.35426978e-09 -1.93658856e-09 -2.78842117e-31] [ 1.19394011e-24 -3.87317712e-09 -1.25309498e-46] [ 3.35426978e-09 1.93658856e-09 6.21249560e-47] [-3.35426978e-09 1.93658856e-09 5.57684233e-31] [-7.64929819e-25 -2.52663593e-09 -8.17446429e-47] [ 2.18813090e-09 1.26331796e-09 4.05267152e-47] [-2.18813090e-09 1.26331796e-09 4.12179277e-47] [ 5.58134666e-25 2.52663593e-09 5.57684233e-31] [-2.18813090e-09 -1.26331796e-09 -5.57684233e-31] [ 2.18813090e-09 -1.26331796e-09 -4.12179277e-47] [ 3.54576185e-26 1.74042632e-09 -1.91067748e-09] [-1.50725341e-09 -8.70213160e-10 -1.91067748e-09] [ 1.50725341e-09 -8.70213160e-10 -1.91067748e-09] [-3.54576185e-26 -1.74042632e-09 -1.91067748e-09] [ 1.50725341e-09 8.70213160e-10 -1.91067748e-09] [-1.50725341e-09 8.70213160e-10 -1.91067748e-09] [ 1.50725341e-09 8.70213160e-10 1.91067748e-09] [ 9.83798457e-26 -1.74042632e-09 1.91067748e-09] [-1.50725341e-09 8.70213160e-10 1.91067748e-09] [-1.50725341e-09 -8.70213160e-10 1.91067748e-09] [ 3.54576185e-26 1.74042632e-09 1.91067748e-09] [ 1.50725341e-09 -8.70213160e-10 1.91067748e-09] [-3.50543151e-25 -2.00142918e-09 -6.83545509e-09] [ 1.73328851e-09 1.00071459e-09 -6.83545509e-09] [-1.73328851e-09 1.00071459e-09 -6.83545509e-09] [-3.30722084e-25 2.00142918e-09 -6.83545509e-09] [-1.73328851e-09 -1.00071459e-09 -6.83545509e-09] [ 1.73328851e-09 -1.00071459e-09 -6.83545509e-09] [-1.73328851e-09 -1.00071459e-09 6.83545509e-09] [ 3.50543151e-25 2.00142918e-09 6.83545509e-09] [ 1.73328851e-09 -1.00071459e-09 6.83545509e-09] [ 1.73328851e-09 1.00071459e-09 6.83545509e-09] [ 3.30722084e-25 -2.00142918e-09 6.83545509e-09] [-1.73328851e-09 1.00071459e-09 6.83545509e-09] [-1.42006048e-09 -4.41822288e-10 3.33296417e-09] [ 1.09265956e-09 -1.00889730e-09 3.33296417e-09] [ 3.27400913e-10 1.45071959e-09 3.33296417e-09] [ 1.42006048e-09 4.41822288e-10 3.33296417e-09] [-1.09265956e-09 1.00889730e-09 3.33296417e-09] [-3.27400913e-10 -1.45071959e-09 3.33296417e-09] [ 3.27400913e-10 -1.45071959e-09 -3.33296417e-09] [-1.42006048e-09 4.41822288e-10 -3.33296417e-09] [ 1.09265956e-09 1.00889730e-09 -3.33296417e-09] [-3.27400913e-10 1.45071959e-09 -3.33296417e-09] [ 1.42006048e-09 -4.41822288e-10 -3.33296417e-09] [-1.09265956e-09 -1.00889730e-09 -3.33296417e-09] [ 1.42006048e-09 4.41822288e-10 -3.33296417e-09] [-1.09265956e-09 1.00889730e-09 -3.33296417e-09] [-3.27400913e-10 -1.45071959e-09 -3.33296417e-09] [-1.42006048e-09 -4.41822288e-10 -3.33296417e-09] [ 1.09265956e-09 -1.00889730e-09 -3.33296417e-09] [ 3.27400913e-10 1.45071959e-09 -3.33296417e-09] [-3.27400913e-10 1.45071959e-09 3.33296417e-09] [ 1.42006048e-09 -4.41822288e-10 3.33296417e-09] [-1.09265956e-09 -1.00889730e-09 3.33296417e-09] [ 3.27400913e-10 -1.45071959e-09 3.33296417e-09] [-1.42006048e-09 4.41822288e-10 3.33296417e-09] [ 1.09265956e-09 1.00889730e-09 3.33296417e-09]] stress = [ 2.28607165e-11 2.28607165e-11 2.89777736e-11 -3.51039045e-34 1.40311722e-34 -5.73534238e-28] energy per atom = -4.26228733698765 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0