element(s):
['Re', 'W']
AFLOW prototype label:
A2B_hP12_194_ah_f
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:
['5.1517', '1.6262787', '0.56489101', '0.17221413']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Re', 'Re', 'W']
representative atom coordinates = [[0. 0. 0. ]
[0.17221413 0.34442826 0.25 ]
[0.33333333 0.66666667 0.56489101]]
spacegroup = 194
cell = [[5.1517, 0, 0], [-2.57585, 4.4615030726763, 0], [0, 0, 8.3781]]
=========================================
Step Time Energy fmax
BFGS: 0 20:47:53 -325.699185 156.7453
BFGS: 1 20:47:53 -351.338811 133.9254
BFGS: 2 20:47:53 -370.291408 121.3856
BFGS: 3 20:47:53 -386.502968 109.9372
BFGS: 4 20:47:53 -401.921626 98.2874
BFGS: 5 20:47:53 -415.531020 87.9025
BFGS: 6 20:47:53 -427.432966 78.2605
BFGS: 7 20:47:53 -438.124381 69.2219
BFGS: 8 20:47:53 -447.522446 60.8266
BFGS: 9 20:47:53 -455.721561 53.0546
BFGS: 10 20:47:53 -462.845928 45.9070
BFGS: 11 20:47:53 -468.913449 39.2420
BFGS: 12 20:47:53 -474.077462 33.0104
BFGS: 13 20:47:53 -478.380943 27.2246
BFGS: 14 20:47:53 -481.881322 21.8600
BFGS: 15 20:47:53 -484.637781 16.8901
BFGS: 16 20:47:53 -486.706900 12.2896
BFGS: 17 20:47:53 -488.142088 8.0348
BFGS: 18 20:47:53 -488.996189 4.1393
BFGS: 19 20:47:53 -489.317296 0.5575
BFGS: 20 20:47:53 -489.323165 0.0301
BFGS: 21 20:47:53 -489.323183 0.0156
BFGS: 22 20:47:53 -489.323188 0.0082
BFGS: 23 20:47:53 -489.323188 0.0021
BFGS: 24 20:47:53 -489.323188 0.0013
BFGS: 25 20:47:53 -489.323188 0.0007
BFGS: 26 20:47:53 -489.323188 0.0001
BFGS: 27 20:47:53 -489.323188 0.0000
BFGS: 28 20:47:53 -489.323188 0.0000
BFGS: 29 20:47:53 -489.323188 0.0000
BFGS: 30 20:47:53 -489.323188 0.0000
BFGS: 31 20:47:54 -489.323188 0.0000
BFGS: 32 20:47:54 -489.323188 0.0000
BFGS: 33 20:47:54 -489.323188 0.0000
BFGS: 34 20:47:54 -489.323188 0.0000
BFGS: 35 20:47:54 -489.323188 0.0000
BFGS: 36 20:47:54 -489.323188 0.0000
BFGS: 37 20:47:54 -489.323188 0.0000
BFGS: 38 20:47:54 -489.323188 0.0000
BFGS: 39 20:47:54 -489.323188 0.0000
BFGS: 40 20:47:54 -489.323188 0.0000
Minimization converged after 40 steps.
Maximum force component: 8.7442462609914e-09 eV/Angstrom
Maximum stress component: 1.4158780364990175e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Re', 'Re', 'Re', 'Re', 'Re', 'Re', 'Re', 'Re', 'W', 'W', 'W', 'W']
basis = [[0. 0. 0. ]
[0. 0. 0.5 ]
[0.16953254 0.33906509 0.25 ]
[0.66093491 0.83046746 0.25 ]
[0.16953254 0.83046746 0.25 ]
[0.83046746 0.66093491 0.75 ]
[0.33906509 0.16953254 0.75 ]
[0.83046746 0.16953254 0.75 ]
[0.33333333 0.66666667 0.56335134]
[0.66666667 0.33333333 0.06335134]
[0.66666667 0.33333333 0.43664866]
[0.33333333 0.66666667 0.93664866]]
cellpar = Cell([[5.562227563183166, -1.0301369791065658e-18, 3.02452373054596e-36], [-2.781113781591583, 4.81703037134664, -2.7263606214500126e-35], [-1.1779502799836815e-35, -2.8362811597157897e-35, 8.982331713609902]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-5.08222452e-25 -6.33939770e-09 -5.90484194e-31]
[ 5.49007945e-09 3.16969885e-09 -2.06669468e-30]
[-5.49007945e-09 3.16969885e-09 -5.90484194e-31]
[ 5.08222452e-25 6.33939770e-09 -2.36193678e-30]
[-5.49007945e-09 -3.16969885e-09 2.36193678e-30]
[ 5.49007945e-09 -3.16969885e-09 -1.18096839e-30]
[-2.19391194e-30 2.53331129e-30 -8.74424626e-09]
[ 2.37673793e-30 -1.58331956e-30 -8.74424626e-09]
[ 7.31303978e-31 -2.53331129e-30 8.74424626e-09]
[-1.82825995e-30 1.89998347e-30 8.74424626e-09]]
stress = [ 2.60821064e-11 2.60821064e-11 1.41587804e-10 -2.12705514e-32
-3.68416758e-32 -2.78536714e-27]
energy per atom = -40.77693236256093
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0