element(s):
['As']
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:
['3.8177737', '2.8261163', '0.2734269']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['As']
representative atom coordinates = [[0. 0. 0.7734269]]
spacegroup = 166
cell = [[3.8178, 0, 0], [-1.9089, 3.3063117865682, 0], [0, 0, 10.7895]]
=========================================
Step Time Energy fmax
BFGS: 0 10:56:34 -60.449317 15.274414
BFGS: 1 10:56:34 -62.748643 15.407049
BFGS: 2 10:56:35 -65.040281 15.398508
BFGS: 3 10:56:35 -67.299688 15.196281
BFGS: 4 10:56:35 -69.498425 14.859507
BFGS: 5 10:56:35 -71.480360 14.587682
BFGS: 6 10:56:36 -73.113076 14.191375
BFGS: 7 10:56:36 -74.351576 13.797395
BFGS: 8 10:56:36 -75.250684 13.502053
BFGS: 9 10:56:37 -75.943203 13.362753
BFGS: 10 10:56:37 -76.532078 13.374611
BFGS: 11 10:56:37 -77.078989 13.482954
BFGS: 12 10:56:38 -77.613086 13.640307
BFGS: 13 10:56:38 -78.161093 13.880508
BFGS: 14 10:56:38 -78.712762 14.063689
BFGS: 15 10:56:38 -79.282782 14.189647
BFGS: 16 10:56:39 -79.883143 14.231504
BFGS: 17 10:56:39 -80.514340 15.104972
BFGS: 18 10:56:40 -81.224127 16.346661
BFGS: 19 10:56:40 -81.942612 18.044590
BFGS: 20 10:56:40 -82.584825 20.006535
BFGS: 21 10:56:41 -83.135206 21.731066
BFGS: 22 10:56:41 -83.627951 23.469852
BFGS: 23 10:56:41 -84.082789 25.052018
BFGS: 24 10:56:42 -84.496524 26.681111
BFGS: 25 10:56:42 -84.894051 28.124493
BFGS: 26 10:56:43 -85.249292 29.693557
BFGS: 27 10:56:43 -85.604145 30.968909
BFGS: 28 10:56:43 -85.912461 32.431643
BFGS: 29 10:56:44 -86.206645 33.699446
BFGS: 30 10:56:44 -86.464304 34.990072
BFGS: 31 10:56:44 -86.730223 36.025218
BFGS: 32 10:56:45 -86.954363 37.154910
BFGS: 33 10:56:45 -87.164075 38.172772
BFGS: 34 10:56:46 -87.360085 39.113244
BFGS: 35 10:56:46 -87.544411 40.275501
BFGS: 36 10:56:46 -87.734585 43.165079
BFGS: 37 10:56:47 -87.900566 46.198438
BFGS: 38 10:56:47 -88.069058 49.304984
BFGS: 39 10:56:48 -88.220245 52.548408
BFGS: 40 10:56:48 -88.386931 55.814403
BFGS: 41 10:56:48 -88.534173 59.242781
BFGS: 42 10:56:49 -88.670104 62.755705
BFGS: 43 10:56:49 -88.800805 66.443167
BFGS: 44 10:56:50 -88.933562 70.233400
BFGS: 45 10:56:50 -89.058360 74.163304
BFGS: 46 10:56:51 -89.181983 78.228323
BFGS: 47 10:56:51 -89.299497 82.440755
BFGS: 48 10:56:52 -89.421948 86.772414
BFGS: 49 10:56:52 -89.535647 91.261251
BFGS: 50 10:56:53 -89.648348 95.888479
BFGS: 51 10:56:53 -89.757175 100.660029
BFGS: 52 10:56:53 -89.872097 105.498365
BFGS: 53 10:56:54 -89.967360 110.543243
BFGS: 54 10:56:54 -90.077128 115.723277
BFGS: 55 10:56:55 -90.142518 121.090825
BFGS: 56 10:56:55 -90.159310 124.509844
BFGS: 57 10:56:56 -90.165405 124.696747
BFGS: 58 10:56:56 -90.425795 129.693296
BFGS: 59 10:56:57 -90.749319 134.538276
BFGS: 60 10:56:57 -91.149654 139.134109
BFGS: 61 10:56:58 -91.694626 143.177862
BFGS: 62 10:56:58 -92.489336 146.302871
BFGS: 63 10:56:59 -93.736448 147.564504
BFGS: 64 10:56:59 -95.989048 144.950009
BFGS: 65 10:57:00 -100.960338 131.164236
BFGS: 66 10:57:00 -106.543652 113.497885
BFGS: 67 10:57:01 -111.975074 96.098471
BFGS: 68 10:57:01 -115.747330 81.171781
BFGS: 69 10:57:02 -118.248066 68.201787
BFGS: 70 10:57:02 -119.682787 56.941376
BFGS: 71 10:57:03 -120.234270 47.589942
BFGS: 72 10:57:03 -120.265683 45.375924
BFGS: 73 10:57:04 -120.268628 45.015035
BFGS: 74 10:57:04 -120.270959 44.443820
BFGS: 75 10:57:05 -120.271951 44.278464
BFGS: 76 10:57:05 -120.275846 43.939175
BFGS: 77 10:57:05 -120.286798 43.357323
BFGS: 78 10:57:06 -120.314531 42.455764
BFGS: 79 10:57:06 -120.386975 41.011588
BFGS: 80 10:57:07 -120.572249 38.758197
BFGS: 81 10:57:07 -121.043400 35.395525
BFGS: 82 10:57:08 -122.226043 29.876726
BFGS: 83 10:57:08 -124.928301 37.715096
BFGS: 84 10:57:09 -129.829191 46.509244
BFGS: 85 10:57:09 -134.335860 50.854761
BFGS: 86 10:57:09 -138.780114 53.422916
BFGS: 87 10:57:10 -143.186924 54.899828
BFGS: 88 10:57:10 -147.532812 55.581810
BFGS: 89 10:57:11 -151.792186 55.832604
BFGS: 90 10:57:11 -155.934840 55.481019
BFGS: 91 10:57:12 -159.961986 55.038824
BFGS: 92 10:57:12 -163.942358 54.597971
BFGS: 93 10:57:13 -167.600448 54.398428
BFGS: 94 10:57:13 -170.735170 54.402167
BFGS: 95 10:57:13 -173.652646 54.128161
BFGS: 96 10:57:14 -176.473174 53.238087
BFGS: 97 10:57:14 -179.185277 50.525357
BFGS: 98 10:57:15 -181.737052 45.557266
BFGS: 99 10:57:15 -184.031471 37.233106
BFGS: 100 10:57:16 -185.960161 24.311051
BFGS: 101 10:57:16 -187.468327 8.705881
BFGS: 102 10:57:17 -188.568290 14.502561
BFGS: 103 10:57:17 -189.027767 7.338884
BFGS: 104 10:57:18 -189.121439 0.879276
BFGS: 105 10:57:18 -189.122827 0.233662
BFGS: 106 10:57:19 -189.122987 0.159662
BFGS: 107 10:57:19 -189.123250 0.085282
BFGS: 108 10:57:19 -189.123300 0.053687
BFGS: 109 10:57:20 -189.123306 0.008261
BFGS: 110 10:57:20 -189.123306 0.000485
BFGS: 111 10:57:21 -189.123306 0.000007
BFGS: 112 10:57:21 -189.123306 0.000000
BFGS: 113 10:57:22 -189.123306 0.000000
BFGS: 114 10:57:22 -189.123306 0.000000
Minimization converged after 114 steps.
Maximum force component: 4.531358858921783e-10 eV/Angstrom
Maximum stress component: 1.4191296012349758e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['As', 'As', 'As', 'As', 'As', 'As']
basis = [[5.36792563e-31 0.00000000e+00 7.50000000e-01]
[0.00000000e+00 2.64636596e-31 2.50000000e-01]
[6.66666667e-01 3.33333333e-01 8.33333333e-02]
[6.66666667e-01 3.33333333e-01 5.83333333e-01]
[3.33333333e-01 6.66666667e-01 4.16666667e-01]
[3.33333333e-01 6.66666667e-01 9.16666667e-01]]
cellpar = Cell([[3.7047233640432804, 2.693562730759334e-17, -2.473454398675134e-25], [-1.8523616820216402, 3.208384547255223, -4.946909257336357e-25], [-7.887605073080823e-25, -2.2769529598495513e-24, 4.5373409400382565]])
forces = [[-7.79344258e-30 2.24952295e-30 4.53135886e-10]
[-7.14383805e-30 3.37485291e-30 -4.53135886e-10]
[-7.87720597e-35 -2.27395100e-34 4.53135886e-10]
[-3.89660313e-30 -2.24952295e-30 -4.53135886e-10]
[-3.89676067e-30 -2.24997774e-30 4.53135886e-10]
[-2.59770916e-30 2.27395100e-34 -4.53135886e-10]]
stress = [-1.41912960e-11 -1.41912960e-11 7.97919298e-12 -1.11257082e-35
-3.85406113e-36 4.63139906e-27]
energy per atom = -31.52055096279641
===============================================
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_cI2_229_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.