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:
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001
==== 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 15:22:55 -132.903513 8.362873
BFGS: 1 15:22:55 -132.789652 6.245047
BFGS: 2 15:22:56 -133.937768 5.868643
BFGS: 3 15:22:56 -134.957333 4.868395
BFGS: 4 15:22:56 -135.459297 6.540814
BFGS: 5 15:22:56 -136.061373 9.170322
BFGS: 6 15:22:56 -136.831985 3.837114
BFGS: 7 15:22:57 -135.371269 7.870156
BFGS: 8 15:22:57 -137.045631 3.004361
BFGS: 9 15:22:57 -136.867720 2.676038
BFGS: 10 15:22:57 -137.023200 2.600509
BFGS: 11 15:22:57 -135.719600 7.376255
BFGS: 12 15:22:57 -137.071664 2.789079
BFGS: 13 15:22:57 -136.439186 5.213080
BFGS: 14 15:22:58 -136.840923 2.784660
BFGS: 15 15:22:58 -136.835441 4.687564
BFGS: 16 15:22:58 -136.974125 2.244529
BFGS: 17 15:22:58 -137.058653 2.521670
BFGS: 18 15:22:58 -135.921403 6.747323
BFGS: 19 15:22:58 -137.058547 3.321284
BFGS: 20 15:22:58 -136.655030 3.150752
BFGS: 21 15:22:58 -136.781066 1.685136
BFGS: 22 15:22:58 -136.858478 4.585659
BFGS: 23 15:22:58 -136.884038 1.833923
BFGS: 24 15:22:58 -136.969533 2.309715
BFGS: 25 15:22:59 -135.961144 6.510333
BFGS: 26 15:22:59 -137.103804 1.261956
BFGS: 27 15:22:59 -137.107949 1.836422
BFGS: 28 15:22:59 -137.131056 1.014524
BFGS: 29 15:22:59 -137.141570 0.419690
BFGS: 30 15:22:59 -137.143383 0.159225
BFGS: 31 15:22:59 -137.144275 0.179803
BFGS: 32 15:22:59 -137.146049 0.296730
BFGS: 33 15:22:59 -137.148149 0.365695
BFGS: 34 15:22:59 -137.151341 0.423572
BFGS: 35 15:23:00 -137.154562 0.332354
BFGS: 36 15:23:00 -137.156559 0.156699
BFGS: 37 15:23:00 -137.157149 0.057190
BFGS: 38 15:23:00 -137.157236 0.021906
BFGS: 39 15:23:00 -137.157243 0.005132
BFGS: 40 15:23:00 -137.157244 0.002663
BFGS: 41 15:23:00 -137.157244 0.002969
BFGS: 42 15:23:00 -137.157245 0.002863
BFGS: 43 15:23:00 -137.157246 0.002142
BFGS: 44 15:23:00 -137.157247 0.002543
BFGS: 45 15:23:00 -137.157248 0.004896
BFGS: 46 15:23:00 -137.157250 0.005548
BFGS: 47 15:23:00 -137.157250 0.003078
BFGS: 48 15:23:01 -137.157250 0.000840
BFGS: 49 15:23:01 -137.157250 0.000295
BFGS: 50 15:23:01 -137.157250 0.000112
BFGS: 51 15:23:01 -137.157250 0.000045
BFGS: 52 15:23:01 -137.157250 0.000040
BFGS: 53 15:23:01 -137.157250 0.000086
BFGS: 54 15:23:01 -137.157250 0.000121
BFGS: 55 15:23:01 -137.157250 0.000106
BFGS: 56 15:23:01 -137.157250 0.000046
BFGS: 57 15:23:01 -137.157250 0.000007
BFGS: 58 15:23:01 -137.157250 0.000000
BFGS: 59 15:23:01 -137.157250 0.000000
BFGS: 60 15:23:01 -137.157250 0.000000
BFGS: 61 15:23:02 -137.157250 0.000000
Minimization converged after 61 steps.
Maximum force component: 2.247388961400412e-09 eV/Angstrom
Maximum stress component: 2.9686727797133387e-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 = [[5.26452171e-02 0.00000000e+00 1.32543650e-01]
[9.47354783e-01 1.19601681e-33 8.67456350e-01]
[5.52645217e-01 5.00000000e-01 1.32543650e-01]
[4.47354783e-01 5.00000000e-01 8.67456350e-01]
[5.55515778e-01 5.98008407e-34 3.47007105e-01]
[4.44484222e-01 1.34551892e-33 6.52992895e-01]
[5.55157780e-02 5.00000000e-01 3.47007105e-01]
[9.44484222e-01 5.00000000e-01 6.52992895e-01]
[2.10898627e-01 1.19601681e-33 9.41054577e-01]
[7.89101373e-01 5.60632882e-35 5.89454230e-02]
[7.10898627e-01 5.00000000e-01 9.41054577e-01]
[2.89101373e-01 5.00000000e-01 5.89454230e-02]
[7.22821104e-01 2.99004204e-34 4.19821060e-01]
[2.77178896e-01 1.64452312e-33 5.80178940e-01]
[2.22821104e-01 5.00000000e-01 4.19821060e-01]
[7.77178896e-01 5.00000000e-01 5.80178940e-01]]
cellpar = Cell([[9.2019820529266, 1.0235460276197102e-19, -0.015472568135664054], [2.4555533514363194e-20, 2.5764586863013554, 3.0543553118773315e-18], [0.501383762371472, 4.997142915084669e-18, 4.1998770884800525]])
forces = [[-7.07541038e-10 -1.34229900e-27 -1.12181711e-09]
[ 7.07541038e-10 1.34229900e-27 1.12181711e-09]
[-7.07541038e-10 -1.34229900e-27 -1.12181711e-09]
[ 7.07541038e-10 1.34229900e-27 1.12181711e-09]
[-2.68861515e-10 2.09810081e-27 1.76876097e-09]
[ 2.68861515e-10 -2.09816432e-27 -1.76876097e-09]
[-2.68861515e-10 2.09810081e-27 1.76876097e-09]
[ 2.68861515e-10 -2.09822784e-27 -1.76876097e-09]
[-1.87221610e-10 -2.67294873e-27 -2.24738896e-09]
[ 1.87221610e-10 2.67294873e-27 2.24738896e-09]
[-1.87221610e-10 -2.67294873e-27 -2.24738896e-09]
[ 1.87221610e-10 2.67294873e-27 2.24738896e-09]
[-1.14995154e-09 7.27997601e-28 6.25354306e-10]
[ 1.14995154e-09 -7.27997601e-28 -6.25354306e-10]
[-1.14995154e-09 7.27997601e-28 6.25354306e-10]
[ 1.14995154e-09 -7.27997601e-28 -6.25354306e-10]]
stress = [ 2.96867278e-10 1.31444053e-10 5.76403012e-11 -1.46347638e-31
1.41225093e-11 -2.73275237e-30]
energy per atom = -8.469436704812955
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0