element(s):
['Ca', 'Mg']
AFLOW prototype label:
AB2_hP12_194_f_ah
Parameter names:
['a', 'c/a', 'z2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.2298', '1.6166169', '0.061878855', '0.83144812']
model name:
MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Ca', 'Mg', 'Mg']
representative atom coordinates = [[0.33333333 0.66666667 0.56187886]
[0. 0. 0. ]
[0.16855188 0.33710376 0.25 ]]
spacegroup = 194
cell = [[6.2298, 0, 0], [-3.1149, 5.3951650604963, 0], [0, 0, 10.0712]]
=========================================
Step Time Energy fmax
BFGS: 0 21:15:45 -10.002577 3.737387
BFGS: 1 21:15:45 -10.704844 3.490512
BFGS: 2 21:15:45 -11.247580 3.328805
BFGS: 3 21:15:46 -11.721723 3.169991
BFGS: 4 21:15:46 -12.157622 3.013118
BFGS: 5 21:15:46 -12.566176 2.858535
BFGS: 6 21:15:46 -12.951894 2.706785
BFGS: 7 21:15:46 -13.316839 2.558363
BFGS: 8 21:15:46 -13.662076 2.413656
BFGS: 9 21:15:46 -13.988260 2.272940
BFGS: 10 21:15:46 -14.295892 2.136400
BFGS: 11 21:15:46 -14.585436 2.004141
BFGS: 12 21:15:46 -14.857354 1.876208
BFGS: 13 21:15:47 -15.112123 1.752601
BFGS: 14 21:15:47 -15.350239 1.633289
BFGS: 15 21:15:47 -15.572210 1.518213
BFGS: 16 21:15:47 -15.778552 1.407298
BFGS: 17 21:15:47 -15.969784 1.300459
BFGS: 18 21:15:47 -16.146423 1.197600
BFGS: 19 21:15:47 -16.308983 1.098622
BFGS: 20 21:15:47 -16.457968 1.003421
BFGS: 21 21:15:47 -16.593878 0.911892
BFGS: 22 21:15:47 -16.717197 0.823931
BFGS: 23 21:15:48 -16.828402 0.739431
BFGS: 24 21:15:48 -16.927957 0.658290
BFGS: 25 21:15:48 -17.016311 0.580405
BFGS: 26 21:15:48 -17.093905 0.505675
BFGS: 27 21:15:48 -17.161164 0.434000
BFGS: 28 21:15:48 -17.218502 0.365285
BFGS: 29 21:15:48 -17.266319 0.299432
BFGS: 30 21:15:48 -17.305003 0.236350
BFGS: 31 21:15:48 -17.334930 0.175946
BFGS: 32 21:15:48 -17.356465 0.118128
BFGS: 33 21:15:49 -17.369956 0.062803
BFGS: 34 21:15:49 -17.375743 0.019472
BFGS: 35 21:15:49 -17.376048 0.019526
BFGS: 36 21:15:49 -17.376079 0.019419
BFGS: 37 21:15:49 -17.376329 0.018013
BFGS: 38 21:15:49 -17.376551 0.026950
BFGS: 39 21:15:49 -17.376805 0.044052
BFGS: 40 21:15:49 -17.377010 0.049835
BFGS: 41 21:15:49 -17.377286 0.046776
BFGS: 42 21:15:49 -17.377647 0.032635
BFGS: 43 21:15:50 -17.377982 0.012380
BFGS: 44 21:15:50 -17.378123 0.004363
BFGS: 45 21:15:50 -17.378143 0.001436
BFGS: 46 21:15:50 -17.378144 0.001007
BFGS: 47 21:15:50 -17.378144 0.001030
BFGS: 48 21:15:50 -17.378144 0.001046
BFGS: 49 21:15:50 -17.378144 0.001039
BFGS: 50 21:15:50 -17.378145 0.001124
BFGS: 51 21:15:50 -17.378145 0.001431
BFGS: 52 21:15:50 -17.378146 0.001108
BFGS: 53 21:15:50 -17.378146 0.000402
BFGS: 54 21:15:51 -17.378146 0.000048
BFGS: 55 21:15:51 -17.378146 0.000003
BFGS: 56 21:15:51 -17.378146 0.000000
BFGS: 57 21:15:51 -17.378146 0.000000
BFGS: 58 21:15:51 -17.378146 0.000000
Minimization converged after 58 steps.
Maximum force component: 1.1494349272771618e-10 eV/Angstrom
Maximum stress component: 9.655579680409792e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg']
basis = [[3.33333330e-01 6.66666670e-01 5.57031785e-01]
[6.66666663e-01 3.33333337e-01 5.70317846e-02]
[6.66666663e-01 3.33333337e-01 4.42968215e-01]
[3.33333330e-01 6.66666670e-01 9.42968215e-01]
[9.99999997e-01 3.33333337e-09 1.90601320e-61]
[9.99999997e-01 3.33333337e-09 5.00000000e-01]
[1.71515586e-01 3.43031182e-01 2.50000000e-01]
[6.56968818e-01 8.28484414e-01 2.50000000e-01]
[1.71515586e-01 8.28484414e-01 2.50000000e-01]
[8.28484407e-01 6.56968825e-01 7.50000000e-01]
[3.43031175e-01 1.71515593e-01 7.50000000e-01]
[8.28484407e-01 1.71515593e-01 7.50000000e-01]]
cellpar = Cell([[7.114245329215138, -7.058242501478486e-17, -6.449885362626175e-37], [-3.557122664607569, 6.161117183855101, -1.4952175944572173e-37], [4.179889513305366e-38, -3.386696913575529e-36, 11.427283641758017]])
forces = [[-1.09612305e-32 6.32846937e-33 -2.74573836e-11]
[ 1.82687175e-32 -1.89854081e-32 -2.74573836e-11]
[ 2.92299480e-32 -2.53138775e-32 2.74573836e-11]
[-3.28836915e-32 6.32846937e-33 2.74573836e-11]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-1.39178400e-26 -1.14943493e-10 1.17376788e-32]
[ 9.95439847e-11 5.74717464e-11 -1.46720985e-32]
[-9.95439847e-11 5.74717464e-11 5.28195546e-32]
[ 1.39178400e-26 1.14943493e-10 -8.80606053e-48]
[-9.95439847e-11 -5.74717464e-11 1.34278426e-47]
[ 9.95439847e-11 -5.74717464e-11 -4.62178207e-48]]
stress = [ 7.64277963e-13 7.64277963e-13 -9.65557968e-13 1.16715013e-34
1.74459456e-49 -2.37334395e-28]
energy per atom = -1.4481788206691235
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0