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 15:45:30 -289.509120 0.333951
BFGS: 1 15:45:30 -289.580131 0.283317
BFGS: 2 15:45:31 -289.732278 0.197448
BFGS: 3 15:45:32 -289.737910 0.194338
BFGS: 4 15:45:33 -289.748237 0.184054
BFGS: 5 15:45:34 -289.751910 0.179115
BFGS: 6 15:45:35 -289.762469 0.161371
BFGS: 7 15:45:36 -289.768906 0.148982
BFGS: 8 15:45:36 -289.777535 0.131541
BFGS: 9 15:45:37 -289.787656 0.112164
BFGS: 10 15:45:38 -289.800311 0.107309
BFGS: 11 15:45:39 -289.812902 0.107432
BFGS: 12 15:45:39 -289.824335 0.111309
BFGS: 13 15:45:40 -289.832369 0.105350
BFGS: 14 15:45:41 -289.834244 0.058027
BFGS: 15 15:45:42 -289.835014 0.026462
BFGS: 16 15:45:43 -289.835163 0.013851
BFGS: 17 15:45:43 -289.835256 0.010821
BFGS: 18 15:45:44 -289.835306 0.008851
BFGS: 19 15:45:45 -289.835330 0.009496
BFGS: 20 15:45:45 -289.835337 0.009706
BFGS: 21 15:45:46 -289.835340 0.009654
BFGS: 22 15:45:47 -289.835346 0.009413
BFGS: 23 15:45:48 -289.835360 0.008781
BFGS: 24 15:45:48 -289.835389 0.007338
BFGS: 25 15:45:50 -289.835440 0.007355
BFGS: 26 15:45:50 -289.835500 0.007693
BFGS: 27 15:45:51 -289.835532 0.004084
BFGS: 28 15:45:52 -289.835538 0.000914
BFGS: 29 15:45:53 -289.835539 0.000474
BFGS: 30 15:45:53 -289.835539 0.000302
BFGS: 31 15:45:54 -289.835539 0.000123
BFGS: 32 15:45:55 -289.835539 0.000087
BFGS: 33 15:45:56 -289.835539 0.000064
BFGS: 34 15:45:57 -289.835539 0.000027
BFGS: 35 15:45:57 -289.835539 0.000012
BFGS: 36 15:45:58 -289.835539 0.000004
BFGS: 37 15:45:58 -289.835539 0.000001
BFGS: 38 15:45:58 -289.835539 0.000001
BFGS: 39 15:45:59 -289.835539 0.000000
BFGS: 40 15:45:59 -289.835539 0.000000
BFGS: 41 15:46:00 -289.835539 0.000000
BFGS: 42 15:46:00 -289.835539 0.000000
BFGS: 43 15:46:01 -289.835539 0.000000
Minimization converged after 43 steps.
Maximum force component: 6.835443520231134e-09 eV/Angstrom
Maximum stress component: 2.8977489508518608e-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 = [[9.78922277e-36 5.12299365e-36 3.17159791e-01]
[0.00000000e+00 6.13216502e-35 8.17159791e-01]
[0.00000000e+00 0.00000000e+00 6.82840209e-01]
[0.00000000e+00 0.00000000e+00 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([[10.355172234907144, 9.698799536434688e-18, 2.7496065808135277e-38], [-5.177586117453572, 8.967842215992862, 1.8573904868620424e-37], [-1.3841539673810166e-36, -3.6182039656742177e-36, 16.966770071227355]])
forces = [[-7.65824113e-31 4.42148758e-31 -5.64323793e-09]
[ 6.80732545e-31 -5.89531677e-31 -5.64323793e-09]
[ 1.36146509e-30 -2.94765839e-31 5.64323793e-09]
[-8.08369897e-31 2.21074379e-31 5.64323793e-09]
[-3.40366273e-31 5.89531677e-31 1.55411237e-09]
[-1.26784933e-46 -3.31418150e-46 1.55411237e-09]
[ 1.26784933e-46 3.31418150e-46 -1.55411237e-09]
[-6.80732545e-31 3.30780567e-46 -1.55411237e-09]
[-1.65810637e-26 3.87320984e-09 -1.39421058e-31]
[-3.35429811e-09 -1.93660492e-09 1.39421058e-31]
[ 3.35429811e-09 -1.93660492e-09 -3.41725614e-47]
[ 1.65810637e-26 -3.87320984e-09 -2.78842117e-31]
[ 3.35429811e-09 1.93660492e-09 5.19858821e-47]
[-3.35429811e-09 1.93660492e-09 -2.78842117e-31]
[ 1.01876599e-25 -2.52664460e-09 -4.53118439e-31]
[ 2.18813841e-09 1.26332230e-09 6.97105292e-32]
[-2.18813841e-09 1.26332230e-09 -3.48552646e-31]
[-1.01876599e-25 2.52664460e-09 5.62044854e-47]
[-2.18813841e-09 -1.26332230e-09 -3.39124017e-47]
[ 2.18813841e-09 -1.26332230e-09 -2.78842117e-31]
[-3.66401960e-25 1.74045041e-09 -1.91068786e-09]
[-1.50727427e-09 -8.70225203e-10 -1.91068786e-09]
[ 1.50727427e-09 -8.70225203e-10 -1.91068786e-09]
[-4.48700739e-25 -1.74045041e-09 -1.91068786e-09]
[ 1.50727427e-09 8.70225203e-10 -1.91068786e-09]
[-1.50727427e-09 8.70225203e-10 -1.91068786e-09]
[ 1.50727427e-09 8.70225203e-10 1.91068786e-09]
[ 2.32564496e-25 -1.74045041e-09 1.91068786e-09]
[-1.50727427e-09 8.70225203e-10 1.91068786e-09]
[-1.50727427e-09 -8.70225203e-10 1.91068786e-09]
[ 1.81025811e-25 1.74045041e-09 1.91068786e-09]
[ 1.50727427e-09 -8.70225203e-10 1.91068786e-09]
[ 9.93890265e-26 -2.00144779e-09 -6.83544352e-09]
[ 1.73330463e-09 1.00072390e-09 -6.83544352e-09]
[-1.73330463e-09 1.00072390e-09 -6.83544352e-09]
[ 3.14201280e-25 2.00144779e-09 -6.83544352e-09]
[-1.73330463e-09 -1.00072390e-09 -6.83544352e-09]
[ 1.73330463e-09 -1.00072390e-09 -6.83544352e-09]
[-1.73330463e-09 -1.00072390e-09 6.83544352e-09]
[-3.67063955e-25 2.00144779e-09 6.83544352e-09]
[ 1.73330463e-09 -1.00072390e-09 6.83544352e-09]
[ 1.73330463e-09 1.00072390e-09 6.83544352e-09]
[-4.48038744e-25 -2.00144779e-09 6.83544352e-09]
[-1.73330463e-09 1.00072390e-09 6.83544352e-09]
[-1.42006031e-09 -4.41854993e-10 3.33297925e-09]
[ 1.09268780e-09 -1.00888080e-09 3.33297925e-09]
[ 3.27372504e-10 1.45073580e-09 3.33297925e-09]
[ 1.42006031e-09 4.41854993e-10 3.33297925e-09]
[-1.09268780e-09 1.00888080e-09 3.33297925e-09]
[-3.27372504e-10 -1.45073580e-09 3.33297925e-09]
[ 3.27372504e-10 -1.45073580e-09 -3.33297925e-09]
[-1.42006031e-09 4.41854993e-10 -3.33297925e-09]
[ 1.09268780e-09 1.00888080e-09 -3.33297925e-09]
[-3.27372504e-10 1.45073580e-09 -3.33297925e-09]
[ 1.42006031e-09 -4.41854993e-10 -3.33297925e-09]
[-1.09268780e-09 -1.00888080e-09 -3.33297925e-09]
[ 1.42006031e-09 4.41854993e-10 -3.33297925e-09]
[-1.09268780e-09 1.00888080e-09 -3.33297925e-09]
[-3.27372504e-10 -1.45073580e-09 -3.33297925e-09]
[-1.42006031e-09 -4.41854993e-10 -3.33297925e-09]
[ 1.09268780e-09 -1.00888080e-09 -3.33297925e-09]
[ 3.27372504e-10 1.45073580e-09 -3.33297925e-09]
[-3.27372504e-10 1.45073580e-09 3.33297925e-09]
[ 1.42006031e-09 -4.41854993e-10 3.33297925e-09]
[-1.09268780e-09 -1.00888080e-09 3.33297925e-09]
[ 3.27372504e-10 -1.45073580e-09 3.33297925e-09]
[-1.42006031e-09 4.41854993e-10 3.33297925e-09]
[ 1.09268780e-09 1.00888080e-09 3.33297925e-09]]
stress = [2.28604160e-11 2.28604160e-11 2.89774895e-11 4.05045052e-35
9.31751015e-48 1.06481943e-27]
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