element(s):
['C']
AFLOW prototype label:
A_mC16_12_4i
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.1921', '0.27467064', '0.45133321', '82.971', '0.94271241', '0.87955035', '0.44178398', '0.65364615', '0.78567809', '0.059238811', '0.27133365', '0.58534651']
model name:
MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0.05728759 0. 0.12044965]
[0.55821602 0. 0.34635385]
[0.21432191 0. 0.94076119]
[0.72866635 0. 0.41465349]]
spacegroup = 12
cell = [[9.1921, 0, 0], [0, 2.5248, 0], [0.50768347396664, 0, 4.1175197850479]]
=========================================
Step Time Energy fmax
BFGS: 0 15:18:17 -114.618822 2.139388
BFGS: 1 15:18:17 -115.096587 1.230137
BFGS: 2 15:18:17 -115.233017 0.408352
BFGS: 3 15:18:17 -115.250436 0.331080
BFGS: 4 15:18:17 -115.290254 0.305290
BFGS: 5 15:18:17 -115.302037 0.257321
BFGS: 6 15:18:17 -115.312563 0.200009
BFGS: 7 15:18:17 -115.315578 0.198499
BFGS: 8 15:18:17 -115.320368 0.187331
BFGS: 9 15:18:17 -115.326250 0.165444
BFGS: 10 15:18:17 -115.334120 0.216165
BFGS: 11 15:18:17 -115.342061 0.195544
BFGS: 12 15:18:17 -115.348282 0.131649
BFGS: 13 15:18:17 -115.351415 0.115141
BFGS: 14 15:18:17 -115.352682 0.115753
BFGS: 15 15:18:17 -115.353492 0.113461
BFGS: 16 15:18:17 -115.354269 0.109339
BFGS: 17 15:18:17 -115.355323 0.100172
BFGS: 18 15:18:18 -115.356971 0.082380
BFGS: 19 15:18:18 -115.359256 0.102665
BFGS: 20 15:18:18 -115.361357 0.080251
BFGS: 21 15:18:18 -115.362340 0.044221
BFGS: 22 15:18:18 -115.362595 0.039106
BFGS: 23 15:18:18 -115.362696 0.037371
BFGS: 24 15:18:18 -115.362831 0.034562
BFGS: 25 15:18:18 -115.363037 0.027881
BFGS: 26 15:18:18 -115.363266 0.025653
BFGS: 27 15:18:18 -115.363398 0.016082
BFGS: 28 15:18:18 -115.363429 0.007558
BFGS: 29 15:18:18 -115.363433 0.006910
BFGS: 30 15:18:18 -115.363435 0.006407
BFGS: 31 15:18:18 -115.363439 0.005372
BFGS: 32 15:18:18 -115.363447 0.006115
BFGS: 33 15:18:18 -115.363457 0.006893
BFGS: 34 15:18:18 -115.363465 0.004557
BFGS: 35 15:18:18 -115.363467 0.001609
BFGS: 36 15:18:18 -115.363467 0.000493
BFGS: 37 15:18:18 -115.363467 0.000205
BFGS: 38 15:18:18 -115.363467 0.000066
BFGS: 39 15:18:18 -115.363467 0.000007
BFGS: 40 15:18:18 -115.363467 0.000002
BFGS: 41 15:18:18 -115.363467 0.000000
BFGS: 42 15:18:18 -115.363467 0.000000
BFGS: 43 15:18:18 -115.363467 0.000000
BFGS: 44 15:18:18 -115.363467 0.000000
Minimization converged after 44 steps.
Maximum force component: 4.532129137257977e-09 eV/Angstrom
Maximum stress component: 7.936176170134726e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[5.22248553e-02 1.37911221e-34 1.20305953e-01]
[9.47775145e-01 0.00000000e+00 8.79694047e-01]
[5.52224855e-01 5.00000000e-01 1.20305953e-01]
[4.47775145e-01 5.00000000e-01 8.79694047e-01]
[5.45368262e-01 1.44569004e-33 3.40623469e-01]
[4.54631738e-01 3.04355798e-34 6.59376531e-01]
[4.53682618e-02 5.00000000e-01 3.40623469e-01]
[9.54631738e-01 5.00000000e-01 6.59376531e-01]
[2.15610595e-01 1.52177899e-34 9.43167970e-01]
[7.84389405e-01 1.09140087e-33 5.68320296e-02]
[7.15610595e-01 5.00000000e-01 9.43167970e-01]
[2.84389405e-01 5.00000000e-01 5.68320296e-02]
[7.38252749e-01 3.42400273e-34 4.19010656e-01]
[2.61747251e-01 7.22845020e-34 5.80989344e-01]
[2.38252749e-01 5.00000000e-01 4.19010656e-01]
[7.61747251e-01 5.00000000e-01 5.80989344e-01]]
cellpar = Cell([[9.211631384900706, 4.69585731894951e-18, 0.1812104171338314], [1.3043909835522083e-18, 2.5311559139704825, -5.030945486378729e-19], [0.5896150901761449, -5.701689036383994e-19, 4.134178281728956]])
forces = [[ 2.29778294e-09 1.72043285e-27 -2.55416610e-09]
[-2.29778294e-09 -1.72043285e-27 2.55416610e-09]
[ 2.29778294e-09 1.72043285e-27 -2.55416610e-09]
[-2.29778294e-09 -1.72037045e-27 2.55416610e-09]
[-1.42309534e-09 -3.29067892e-28 -1.90443719e-09]
[ 1.42309534e-09 3.29005494e-28 1.90443719e-09]
[-1.42309534e-09 -3.29067892e-28 -1.90443719e-09]
[ 1.42309534e-09 3.28989894e-28 1.90443719e-09]
[-4.53212914e-09 -1.43340708e-27 -4.24132345e-09]
[ 4.53212914e-09 1.43337588e-27 4.24132345e-09]
[-4.53212914e-09 -1.43337588e-27 -4.24132345e-09]
[ 4.53212914e-09 1.43341488e-27 4.24132345e-09]
[-1.70862913e-09 -1.40695263e-27 2.50381786e-09]
[ 1.70862913e-09 1.40689023e-27 -2.50381786e-09]
[-1.70862913e-09 -1.40701307e-27 2.50381786e-09]
[ 1.70862913e-09 1.40682783e-27 -2.50381786e-09]]
stress = [-9.76858452e-11 -7.16268678e-11 -7.93617617e-10 -1.06111428e-28
2.33238527e-10 4.34748959e-29]
energy per atom = -7.210216709375627
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0