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:
EAM_Dynamo_BonnyBakaevTerentyev_2017_WRe__MO_234187151804_000
==== 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 15:05:41      -96.314758        2.3159
BFGS:    1 15:05:41      -96.489373        0.5774
BFGS:    2 15:05:41      -96.502106        0.1268
BFGS:    3 15:05:41      -96.502980        0.0867
BFGS:    4 15:05:41      -96.503826        0.0150
BFGS:    5 15:05:41      -96.503834        0.0130
BFGS:    6 15:05:41      -96.503842        0.0108
BFGS:    7 15:05:41      -96.503856        0.0117
BFGS:    8 15:05:41      -96.503871        0.0116
BFGS:    9 15:05:41      -96.503878        0.0052
BFGS:   10 15:05:41      -96.503879        0.0012
BFGS:   11 15:05:41      -96.503879        0.0009
BFGS:   12 15:05:41      -96.503879        0.0008
BFGS:   13 15:05:41      -96.503879        0.0004
BFGS:   14 15:05:41      -96.503879        0.0002
BFGS:   15 15:05:41      -96.503879        0.0000
BFGS:   16 15:05:41      -96.503879        0.0000
BFGS:   17 15:05:41      -96.503879        0.0000
BFGS:   18 15:05:41      -96.503879        0.0000
Minimization converged after 18 steps.
Maximum force component: 4.704278167339692e-09 eV/Angstrom
Maximum stress component: 2.0674923265797824e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Re', 'Re', 'Re', 'Re', 'Re', 'Re', 'Re', 'Re', 'W', 'W', 'W', 'W']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [8.77152896e-55 1.75430579e-54 5.00000000e-01]
 [1.69237591e-01 3.38475182e-01 2.50000000e-01]
 [6.61524818e-01 8.30762409e-01 2.50000000e-01]
 [1.69237591e-01 8.30762409e-01 2.50000000e-01]
 [8.30762409e-01 6.61524818e-01 7.50000000e-01]
 [3.38475182e-01 1.69237591e-01 7.50000000e-01]
 [8.30762409e-01 1.69237591e-01 7.50000000e-01]
 [3.33333333e-01 6.66666667e-01 5.63679568e-01]
 [6.66666667e-01 3.33333333e-01 6.36795682e-02]
 [6.66666667e-01 3.33333333e-01 4.36320432e-01]
 [3.33333333e-01 6.66666667e-01 9.36320432e-01]]
cellpar =  Cell([[5.154019977805559, -4.2479782365857444e-19, -2.0382838007705977e-38], [-2.5770099889027795, 4.463512232392122, -2.989679257354345e-38], [-9.854968751753937e-38, -3.3735785852162216e-38, 8.370585386512957]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 5.69565391e-25  4.70427817e-09 -4.22506064e-47]
 [-4.07402440e-09 -2.35213908e-09  3.72370334e-47]
 [ 4.07402440e-09 -2.35213908e-09 -4.29897628e-33]
 [-5.69565391e-25 -4.70427817e-09  4.22506064e-47]
 [ 4.07402440e-09  2.35213908e-09 -3.72370334e-47]
 [-4.07402440e-09  2.35213908e-09 -5.01357299e-48]
 [ 6.35282010e-32 -7.33560479e-32  6.58134006e-10]
 [-3.17641005e-32 -9.16950599e-32  6.58134006e-10]
 [-4.23521340e-32 -7.33560479e-32 -6.58134006e-10]
 [ 1.05880335e-31 -3.66780240e-32 -6.58134006e-10]]
stress =  [ 1.37476302e-11  1.37476302e-11 -2.06749233e-10 -2.19936161e-34
 -3.80940605e-34 -1.13936931e-27]
energy per atom =  -8.041989916800603
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0