element(s):
['P']
AFLOW prototype label:
A_oI4_74_e
Parameter names:
['a', 'b/a', 'c/a', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0446', '0.67773461', '0.7362328', '0.20058005']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['P']
representative atom coordinates = [[0. 0.25 0.54941995]]
spacegroup = 74
cell = [[3.4189, 0, 0], [0, 5.0446, 0], [0, 0, 3.714]]
=========================================
Step Time Energy fmax
BFGS: 0 17:10:34 -52.905318 21.702941
BFGS: 1 17:10:35 -55.785021 23.001732
BFGS: 2 17:10:35 -58.789026 24.284404
BFGS: 3 17:10:35 -61.749512 25.620468
BFGS: 4 17:10:35 -64.546641 27.063380
BFGS: 5 17:10:35 -67.186966 28.332994
BFGS: 6 17:10:35 -69.705812 29.448482
BFGS: 7 17:10:35 -72.163257 30.459853
BFGS: 8 17:10:35 -74.583128 31.095548
BFGS: 9 17:10:35 -77.036686 31.337541
BFGS: 10 17:10:35 -79.437190 31.174727
BFGS: 11 17:10:35 -81.647911 34.874999
BFGS: 12 17:10:35 -83.679252 38.266320
BFGS: 13 17:10:35 -85.586628 41.411877
BFGS: 14 17:10:35 -87.421846 44.287642
BFGS: 15 17:10:36 -89.228195 46.857254
BFGS: 16 17:10:36 -91.060132 49.002664
BFGS: 17 17:10:37 -92.905470 50.592831
BFGS: 18 17:10:37 -94.734124 51.421371
BFGS: 19 17:10:37 -96.476074 51.370887
BFGS: 20 17:10:38 -98.009841 50.485340
BFGS: 21 17:10:38 -99.350063 48.952508
BFGS: 22 17:10:38 -100.553057 47.201504
BFGS: 23 17:10:38 -101.755837 45.332154
BFGS: 24 17:10:38 -102.947940 46.087856
BFGS: 25 17:10:39 -104.151647 49.508037
BFGS: 26 17:10:39 -105.340155 53.343690
BFGS: 27 17:10:39 -106.422981 58.471319
BFGS: 28 17:10:40 -107.661518 62.392164
BFGS: 29 17:10:40 -108.864165 66.863324
BFGS: 30 17:10:40 -110.084647 71.338855
BFGS: 31 17:10:41 -111.336602 75.603669
BFGS: 32 17:10:41 -112.641050 79.355278
BFGS: 33 17:10:41 -114.047621 81.908159
BFGS: 34 17:10:42 -115.680886 82.232406
BFGS: 35 17:10:42 -117.911811 77.605822
BFGS: 36 17:10:42 -120.965568 65.524134
BFGS: 37 17:10:43 -124.513762 50.197966
BFGS: 38 17:10:43 -127.425585 36.823530
BFGS: 39 17:10:43 -128.947055 26.892546
BFGS: 40 17:10:44 -129.567220 20.161275
BFGS: 41 17:10:44 -129.692610 15.272232
BFGS: 42 17:10:44 -129.701973 14.709296
BFGS: 43 17:10:45 -129.706914 14.138635
BFGS: 44 17:10:45 -129.707557 14.206179
BFGS: 45 17:10:45 -129.713066 15.542477
BFGS: 46 17:10:46 -129.718546 16.288478
BFGS: 47 17:10:46 -129.742262 18.286851
BFGS: 48 17:10:46 -129.794459 20.839235
BFGS: 49 17:10:47 -129.935411 24.618182
BFGS: 50 17:10:47 -130.257544 28.248605
BFGS: 51 17:10:47 -130.878160 27.625544
BFGS: 52 17:10:48 -131.601197 18.655047
BFGS: 53 17:10:48 -131.950447 8.420693
BFGS: 54 17:10:49 -132.047518 2.687755
BFGS: 55 17:10:49 -132.070962 0.301497
BFGS: 56 17:10:49 -132.073368 0.243050
BFGS: 57 17:10:50 -132.073737 0.066346
BFGS: 58 17:10:50 -132.073744 0.004205
BFGS: 59 17:10:50 -132.073744 0.000083
BFGS: 60 17:10:51 -132.073744 0.000002
BFGS: 61 17:10:51 -132.073744 0.000000
BFGS: 62 17:10:52 -132.073744 0.000000
Minimization converged after 62 steps.
Maximum force component: 4.322189074814184e-11 eV/Angstrom
Maximum stress component: 4.283947683408012e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['P', 'P', 'P', 'P']
basis = [[0.00000000e+00 2.50000000e-01 5.00000000e-01]
[1.08032633e-33 7.50000000e-01 5.00000000e-01]
[5.00000000e-01 7.50000000e-01 9.23820612e-14]
[5.00000000e-01 2.50000000e-01 1.00000000e+00]]
cellpar = Cell([[3.5799942936891482, -1.0287431181219875e-34, 0.0], [5.510601529707226e-34, 4.046385794704674, 0.0], [0.0, 0.0, 2.0669106691456136]])
forces = [[ 0.00000000e+00 0.00000000e+00 -4.32218907e-11]
[ 0.00000000e+00 0.00000000e+00 4.32218907e-11]
[-8.69419622e-64 -6.38407112e-30 -4.32218907e-11]
[ 8.69419622e-64 6.38407112e-30 4.32218907e-11]]
stress = [-4.70433660e-11 8.17407878e-11 -4.28394768e-10 0.00000000e+00
0.00000000e+00 -1.70176988e-33]
energy per atom = -33.018436005556545
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oI4_74_e, while relaxed is A_hP1_191_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.