element(s):
['P']
AFLOW prototype label:
A_tI4_139_e
Parameter names:
['a', 'c/a', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4848', '4.3092402', '0.10450128']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['P']
representative atom coordinates = [[0. 0. 0.10450128]]
spacegroup = 139
cell = [[2.4848, 0, 0], [0, 2.4848, 0], [0, 0, 10.7076]]
=========================================
Step Time Energy fmax
BFGS: 0 16:21:22 -52.976857 23.098633
BFGS: 1 16:21:22 -56.093899 24.330174
BFGS: 2 16:21:22 -59.306602 25.623204
BFGS: 3 16:21:22 -62.239531 26.986222
BFGS: 4 16:21:22 -65.234856 27.775582
BFGS: 5 16:21:22 -68.215686 28.275640
BFGS: 6 16:21:22 -71.146097 28.499947
BFGS: 7 16:21:22 -74.011853 28.238844
BFGS: 8 16:21:22 -77.024765 27.510865
BFGS: 9 16:21:22 -80.090735 26.365958
BFGS: 10 16:21:22 -82.558268 27.900342
BFGS: 11 16:21:22 -84.920116 29.588276
BFGS: 12 16:21:22 -87.316015 30.954123
BFGS: 13 16:21:22 -89.768741 32.056273
BFGS: 14 16:21:22 -92.265471 32.703474
BFGS: 15 16:21:22 -94.731632 33.263588
BFGS: 16 16:21:22 -97.194344 33.535884
BFGS: 17 16:21:22 -99.711788 33.758490
BFGS: 18 16:21:22 -102.210686 33.644461
BFGS: 19 16:21:22 -104.663696 33.239069
BFGS: 20 16:21:22 -107.047775 32.499696
BFGS: 21 16:21:22 -109.355319 31.510201
BFGS: 22 16:21:22 -111.480987 29.461522
BFGS: 23 16:21:22 -113.590295 27.969005
BFGS: 24 16:21:22 -115.240832 25.706944
BFGS: 25 16:21:22 -117.154527 26.707281
BFGS: 26 16:21:22 -118.363446 31.464408
BFGS: 27 16:21:22 -119.618832 38.929196
BFGS: 28 16:21:22 -120.834657 44.563166
BFGS: 29 16:21:22 -122.425220 50.370042
BFGS: 30 16:21:22 -124.576514 51.206145
BFGS: 31 16:21:22 -128.165467 46.869050
BFGS: 32 16:21:22 -132.806653 32.394193
BFGS: 33 16:21:22 -135.589051 9.821607
BFGS: 34 16:21:23 -136.011803 2.146385
BFGS: 35 16:21:23 -136.038425 0.277244
BFGS: 36 16:21:23 -136.038776 0.003884
BFGS: 37 16:21:23 -136.038776 0.001149
BFGS: 38 16:21:23 -136.038777 0.000284
BFGS: 39 16:21:23 -136.038777 0.000003
BFGS: 40 16:21:23 -136.038777 0.000000
BFGS: 41 16:21:23 -136.038777 0.000000
Minimization converged after 41 steps.
Maximum force component: 6.318172889063261e-09 eV/Angstrom
Maximum stress component: 2.8036512153857565e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['P', 'P', 'P', 'P']
basis = [[0.00000000e+00 2.40643398e-32 1.42368587e-01]
[3.10373101e-33 1.60045605e-16 8.57631413e-01]
[5.00000000e-01 5.00000000e-01 6.42368587e-01]
[5.00000000e-01 5.00000000e-01 3.57631413e-01]]
cellpar = Cell([[2.0488327124714263, -1.7439632538300453e-34, -6.143449176683633e-33], [-1.8752136283488726e-34, 2.0488327124714245, 1.0351690442125564e-17], [-1.6149400920897081e-32, -4.1952814096594847e-16, 7.1104444834879565]])
forces = [[ 1.01015252e-31 3.72782789e-25 -6.31817289e-09]
[-4.04061007e-31 -3.72782789e-25 6.31817289e-09]
[ 1.43499759e-41 3.72782789e-25 -6.31817289e-09]
[-2.02030504e-31 -3.72782789e-25 6.31817289e-09]]
stress = [-2.80365122e-10 -2.80365122e-10 2.75710241e-10 -3.95528838e-25
-1.69218253e-32 2.50852068e-47]
energy per atom = -34.009694125373
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0