element(s):
['P']
AFLOW prototype label:
A_hR2_166_c
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.4783467', '2.6477103', '0.7708377']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['P']
representative atom coordinates = [[0. 0. 0.2708377]]
spacegroup = 166
cell = [[3.4783, 0, 0], [-1.73915, 3.0122961619834, 0], [0, 0, 9.2097]]
=========================================
Step Time Energy fmax
BFGS: 0 11:00:47 -79.286584 20.510288
BFGS: 1 11:00:47 -82.372389 20.826674
BFGS: 2 11:00:47 -85.456060 20.558896
BFGS: 3 11:00:48 -88.520201 20.706188
BFGS: 4 11:00:48 -91.369892 20.581912
BFGS: 5 11:00:48 -94.548338 21.384858
BFGS: 6 11:00:48 -97.887768 22.349372
BFGS: 7 11:00:49 -101.423442 23.350036
BFGS: 8 11:00:49 -105.183894 24.479357
BFGS: 9 11:00:49 -109.163516 25.501728
BFGS: 10 11:00:49 -113.406763 26.529365
BFGS: 11 11:00:50 -117.895174 27.433037
BFGS: 12 11:00:50 -122.639218 28.201653
BFGS: 13 11:00:50 -127.559078 28.810811
BFGS: 14 11:00:51 -132.456161 29.013988
BFGS: 15 11:00:51 -137.213330 28.962389
BFGS: 16 11:00:51 -141.597408 28.914805
BFGS: 17 11:00:52 -145.722307 28.714952
BFGS: 18 11:00:52 -149.320518 28.153422
BFGS: 19 11:00:52 -152.839745 27.714848
BFGS: 20 11:00:53 -155.734238 26.674136
BFGS: 21 11:00:53 -158.526040 25.930608
BFGS: 22 11:00:53 -160.969689 25.123662
BFGS: 23 11:00:54 -163.272165 24.451355
BFGS: 24 11:00:54 -165.472808 23.690896
BFGS: 25 11:00:55 -167.635380 22.965515
BFGS: 26 11:00:55 -169.785632 22.201324
BFGS: 27 11:00:55 -171.937004 21.375847
BFGS: 28 11:00:56 -174.074157 20.418977
BFGS: 29 11:00:56 -176.206033 19.377356
BFGS: 30 11:00:57 -178.313508 18.175258
BFGS: 31 11:00:57 -180.398980 17.176769
BFGS: 32 11:00:57 -182.433916 22.857640
BFGS: 33 11:00:58 -184.411562 29.004621
BFGS: 34 11:00:58 -186.273522 35.898609
BFGS: 35 11:00:59 -188.016083 43.188885
BFGS: 36 11:00:59 -189.556370 51.581246
BFGS: 37 11:01:00 -190.917935 60.502799
BFGS: 38 11:01:00 -192.092027 70.199929
BFGS: 39 11:01:00 -193.195279 80.142083
BFGS: 40 11:01:01 -194.296852 90.373251
BFGS: 41 11:01:01 -195.300903 100.719969
BFGS: 42 11:01:02 -196.200382 111.440213
BFGS: 43 11:01:02 -197.037316 121.841955
BFGS: 44 11:01:02 -197.729970 132.270170
BFGS: 45 11:01:03 -198.224872 142.046208
BFGS: 46 11:01:03 -198.410380 146.319563
BFGS: 47 11:01:04 -198.554289 150.320873
BFGS: 48 11:01:04 -198.782229 152.271817
BFGS: 49 11:01:05 -200.158371 157.329899
BFGS: 50 11:01:05 -202.449501 157.234040
BFGS: 51 11:01:06 -205.865599 151.378932
BFGS: 52 11:01:06 -210.363419 141.321957
BFGS: 53 11:01:07 -215.572038 128.589316
BFGS: 54 11:01:07 -221.061951 114.623641
BFGS: 55 11:01:08 -226.365562 100.608776
BFGS: 56 11:01:08 -231.213308 87.186461
BFGS: 57 11:01:09 -235.486837 74.776981
BFGS: 58 11:01:09 -239.162466 63.235914
BFGS: 59 11:01:09 -242.266747 52.652938
BFGS: 60 11:01:10 -244.833442 42.992339
BFGS: 61 11:01:10 -246.905478 34.193467
BFGS: 62 11:01:11 -248.525360 26.194544
BFGS: 63 11:01:11 -249.734061 18.934415
BFGS: 64 11:01:12 -250.570109 12.354961
BFGS: 65 11:01:12 -251.069383 6.401900
BFGS: 66 11:01:13 -251.265204 1.025748
BFGS: 67 11:01:13 -251.270719 0.059104
BFGS: 68 11:01:13 -251.270739 0.011908
BFGS: 69 11:01:14 -251.270739 0.007483
BFGS: 70 11:01:14 -251.270740 0.000247
BFGS: 71 11:01:15 -251.270740 0.000023
BFGS: 72 11:01:15 -251.270740 0.000001
BFGS: 73 11:01:16 -251.270740 0.000000
BFGS: 74 11:01:16 -251.270740 0.000000
Minimization converged after 74 steps.
Maximum force component: 1.4530224075400869e-09 eV/Angstrom
Maximum stress component: 3.353941485336826e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['P', 'P', 'P', 'P', 'P', 'P']
basis = [[0.00000000e+00 0.00000000e+00 2.50000000e-01]
[1.68921811e-17 3.37843622e-17 7.50000000e-01]
[6.66666667e-01 3.33333333e-01 5.83333333e-01]
[6.66666667e-01 3.33333333e-01 8.33333333e-02]
[3.33333333e-01 6.66666667e-01 9.16666667e-01]
[3.33333333e-01 6.66666667e-01 4.16666667e-01]]
cellpar = Cell([[2.081054262836194, 8.570710631373451e-16, 1.9285901904641725e-15], [-1.0405271314180968, 1.8022458582700347, 2.7126348153380947e-15], [3.0183449276583673e-15, 3.808238137712642e-15, 10.195042141993428]])
forces = [[ 4.30182833e-25 5.42758175e-25 1.45302241e-09]
[-4.30183563e-25 -5.42759754e-25 -1.45302241e-09]
[ 4.30182833e-25 5.42757859e-25 1.45302241e-09]
[-4.30183380e-25 -5.42759438e-25 -1.45302241e-09]
[ 4.30181921e-25 5.42757859e-25 1.45302241e-09]
[-4.30183745e-25 -5.42759438e-25 -1.45302241e-09]]
stress = [-3.35394149e-10 -3.35394149e-10 -2.63859020e-10 6.63606364e-25
3.43825552e-25 3.76791791e-25]
energy per atom = -41.87845660611898
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_hR2_166_c, while relaxed is A_cF4_225_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.