element(s):
['Ni', 'W']
AFLOW prototype label:
A4B_tI10_87_h_a
Parameter names:
['a', 'c/a', 'x2', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.6985', '0.61807493', '0.59951468', '0.19955391']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Ni', 'W']
representative atom coordinates = [[0.59951468 0.19955391 0. ]
[0. 0. 0. ]]
spacegroup = 87
cell = [[5.6985, 0, 0], [0, 5.6985, 0], [0, 0, 3.5221]]
=========================================
Step Time Energy fmax
BFGS: 0 18:14:41 -165.108068 62.5179
BFGS: 1 18:14:41 -184.699199 47.0503
BFGS: 2 18:14:41 -194.694766 41.2161
BFGS: 3 18:14:41 -207.699522 29.4964
BFGS: 4 18:14:41 -212.382008 24.6971
BFGS: 5 18:14:41 -216.135986 20.5701
BFGS: 6 18:14:41 -219.021411 17.0536
BFGS: 7 18:14:41 -221.251312 14.0479
BFGS: 8 18:14:41 -222.947234 11.4698
BFGS: 9 18:14:41 -224.238179 9.2609
BFGS: 10 18:14:41 -225.211110 7.3934
BFGS: 11 18:14:41 -225.951099 5.8132
BFGS: 12 18:14:41 -226.523235 4.4604
BFGS: 13 18:14:41 -226.981063 3.3127
BFGS: 14 18:14:41 -227.364174 2.3339
BFGS: 15 18:14:42 -227.702744 2.9175
BFGS: 16 18:14:42 -227.996260 3.8669
BFGS: 17 18:14:42 -228.260979 4.6605
BFGS: 18 18:14:42 -228.509930 5.3648
BFGS: 19 18:14:42 -228.749698 5.9547
BFGS: 20 18:14:42 -228.984407 6.4775
BFGS: 21 18:14:42 -229.216893 6.9537
BFGS: 22 18:14:42 -229.446104 7.3716
BFGS: 23 18:14:42 -229.672144 7.7381
BFGS: 24 18:14:42 -229.895402 8.0582
BFGS: 25 18:14:42 -230.115918 8.3299
BFGS: 26 18:14:42 -230.333619 8.5571
BFGS: 27 18:14:42 -230.547504 8.7292
BFGS: 28 18:14:42 -230.757462 8.8489
BFGS: 29 18:14:42 -230.963229 8.9458
BFGS: 30 18:14:42 -231.164213 8.9380
BFGS: 31 18:14:42 -231.361508 8.8969
BFGS: 32 18:14:42 -231.552027 8.7428
BFGS: 33 18:14:42 -231.737717 8.5129
BFGS: 34 18:14:42 -231.918060 8.1764
BFGS: 35 18:14:42 -232.096120 7.7697
BFGS: 36 18:14:42 -232.271595 7.1847
BFGS: 37 18:14:42 -232.451682 6.4556
BFGS: 38 18:14:42 -232.641671 5.5122
BFGS: 39 18:14:42 -232.855761 4.3455
BFGS: 40 18:14:42 -233.106323 3.7365
BFGS: 41 18:14:42 -233.431419 2.4897
BFGS: 42 18:14:42 -233.623647 1.0466
BFGS: 43 18:14:42 -233.702695 0.7790
BFGS: 44 18:14:42 -233.719528 0.2115
BFGS: 45 18:14:42 -233.720524 0.0555
BFGS: 46 18:14:42 -233.720584 0.0228
BFGS: 47 18:14:42 -233.720600 0.0062
BFGS: 48 18:14:42 -233.720600 0.0003
BFGS: 49 18:14:42 -233.720600 0.0000
BFGS: 50 18:14:42 -233.720600 0.0000
BFGS: 51 18:14:42 -233.720600 0.0000
BFGS: 52 18:14:42 -233.720600 0.0000
Minimization converged after 52 steps.
Maximum force component: 1.128017779654194e-10 eV/Angstrom
Maximum stress component: 1.7459663620817053e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'W', 'W']
basis = [[6.13514938e-01 1.65649025e-01 0.00000000e+00]
[3.86485062e-01 8.34350975e-01 0.00000000e+00]
[8.34350975e-01 6.13514938e-01 2.49810250e-34]
[1.65649025e-01 3.86485062e-01 0.00000000e+00]
[1.13514938e-01 6.65649025e-01 5.00000000e-01]
[8.86485062e-01 3.34350975e-01 5.00000000e-01]
[3.34350975e-01 1.13514938e-01 5.00000000e-01]
[6.65649025e-01 8.86485062e-01 5.00000000e-01]
[5.27521443e-50 3.89654479e-17 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar = Cell([[6.485307613326161, 5.388103123937105e-18, 1.745834665427961e-31], [-5.3881031239371024e-18, 6.485307613326166, -4.693925765618878e-18], [-5.422940661708252e-32, 5.451954561910385e-18, 3.0838285403666474]])
forces = [[ 7.32895235e-11 -1.12801778e-10 8.10353159e-29]
[-7.32895235e-11 1.12801778e-10 -8.16434938e-29]
[ 1.12801778e-10 7.32895235e-11 -5.30453763e-29]
[-1.12801778e-10 -7.32895235e-11 5.30453763e-29]
[ 7.32895235e-11 -1.12801778e-10 8.10353159e-29]
[-7.32895235e-11 1.12801778e-10 -8.16434938e-29]
[ 1.12801778e-10 7.32895235e-11 -5.30453763e-29]
[-1.12801778e-10 -7.32895235e-11 5.30453763e-29]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [-1.86482438e-12 -1.86482438e-12 -1.74596636e-11 1.63644381e-27
3.66209794e-44 -7.50238356e-32]
energy per atom = -23.372060048088876
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0