element(s):
['N', 'O']
AFLOW prototype label:
A2B_cP12_205_c_a
Parameter names:
['a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.9523', '0.11611395']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['N', 'O']
representative atom coordinates = [[0.11611395 0.11611395 0.11611395]
[0. 0. 0. ]]
spacegroup = 205
cell = [[5.9523, 0, 0], [0, 5.9523, 0], [0, 0, 5.9523]]
=========================================
Step Time Energy fmax
BFGS: 0 18:28:33 22.389149 197.0932
BFGS: 1 18:28:33 -33.494786 87.7221
BFGS: 2 18:28:33 -53.908000 40.6862
BFGS: 3 18:28:33 -61.788825 16.7632
BFGS: 4 18:28:33 -64.040362 5.9605
BFGS: 5 18:28:33 -64.573613 1.3208
BFGS: 6 18:28:34 -64.768093 1.7516
BFGS: 7 18:28:34 -64.950224 2.1786
BFGS: 8 18:28:34 -65.132818 2.6227
BFGS: 9 18:28:34 -65.322735 3.1610
BFGS: 10 18:28:34 -65.517048 3.6241
BFGS: 11 18:28:34 -65.720554 4.0106
BFGS: 12 18:28:34 -65.936956 4.3252
BFGS: 13 18:28:34 -66.168969 4.5746
BFGS: 14 18:28:34 -66.418443 4.7659
BFGS: 15 18:28:34 -66.686524 4.9062
BFGS: 16 18:28:34 -66.973838 5.0019
BFGS: 17 18:28:34 -67.280653 5.0585
BFGS: 18 18:28:34 -67.609530 5.0422
BFGS: 19 18:28:34 -67.965322 5.0269
BFGS: 20 18:28:34 -68.340486 4.9860
BFGS: 21 18:28:34 -68.734873 4.9223
BFGS: 22 18:28:34 -69.153043 4.8291
BFGS: 23 18:28:34 -69.591497 4.7228
BFGS: 24 18:28:34 -70.048936 4.6799
BFGS: 25 18:28:34 -70.525368 4.7532
BFGS: 26 18:28:34 -71.020858 4.8249
BFGS: 27 18:28:34 -71.535536 4.8957
BFGS: 28 18:28:34 -72.069592 4.9659
BFGS: 29 18:28:34 -72.625392 5.0788
BFGS: 30 18:28:34 -73.204812 5.1488
BFGS: 31 18:28:34 -73.804587 5.2196
BFGS: 32 18:28:34 -74.425189 5.2918
BFGS: 33 18:28:34 -75.067164 5.3658
BFGS: 34 18:28:34 -75.731134 5.4421
BFGS: 35 18:28:34 -76.418282 5.5527
BFGS: 36 18:28:34 -77.132471 5.6346
BFGS: 37 18:28:34 -77.871013 5.7203
BFGS: 38 18:28:34 -78.634853 5.8101
BFGS: 39 18:28:34 -79.425023 5.9047
BFGS: 40 18:28:34 -80.242639 6.0046
BFGS: 41 18:28:34 -81.089457 6.1552
BFGS: 42 18:28:34 -81.972580 6.2682
BFGS: 43 18:28:34 -82.893239 6.4675
BFGS: 44 18:28:34 -83.852700 6.6193
BFGS: 45 18:28:34 -84.850978 6.7579
BFGS: 46 18:28:34 -85.886119 6.9056
BFGS: 47 18:28:34 -86.959944 7.0631
BFGS: 48 18:28:34 -88.074375 7.2311
BFGS: 49 18:28:34 -89.231442 7.4102
BFGS: 50 18:28:34 -90.433279 7.6012
BFGS: 51 18:28:34 -91.682131 7.8048
BFGS: 52 18:28:34 -92.980353 8.0218
BFGS: 53 18:28:34 -94.330418 8.2530
BFGS: 54 18:28:34 -95.734915 8.4990
BFGS: 55 18:28:34 -97.196556 8.7607
BFGS: 56 18:28:34 -98.719553 9.0520
BFGS: 57 18:28:34 -100.306110 9.3482
BFGS: 58 18:28:35 -101.958795 9.6626
BFGS: 59 18:28:35 -103.680857 9.9961
BFGS: 60 18:28:35 -105.475690 10.3497
BFGS: 61 18:28:35 -107.346845 10.7244
BFGS: 62 18:28:35 -109.298028 11.1209
BFGS: 63 18:28:35 -111.333115 11.5405
BFGS: 64 18:28:35 -113.456628 11.9925
BFGS: 65 18:28:35 -115.688920 12.5669
BFGS: 66 18:28:35 -118.019850 13.0672
BFGS: 67 18:28:35 -120.452798 13.5950
BFGS: 68 18:28:35 -122.992620 14.1514
BFGS: 69 18:28:35 -125.655970 14.8156
BFGS: 70 18:28:35 -128.437870 15.4366
BFGS: 71 18:28:35 -131.343064 16.0902
BFGS: 72 18:28:35 -134.377340 16.7776
BFGS: 73 18:28:35 -137.549371 17.5540
BFGS: 74 18:28:35 -140.867677 18.3150
BFGS: 75 18:28:35 -144.334191 19.1141
BFGS: 76 18:28:35 -147.955733 19.9528
BFGS: 77 18:28:35 -151.746520 20.8738
BFGS: 78 18:28:35 -155.707530 21.7988
BFGS: 79 18:28:35 -159.849193 22.8240
BFGS: 80 18:28:35 -164.184733 23.8431
BFGS: 81 18:28:35 -168.714470 24.9097
BFGS: 82 18:28:35 -173.446886 26.0251
BFGS: 83 18:28:35 -178.390721 27.1909
BFGS: 84 18:28:35 -183.554955 28.4083
BFGS: 85 18:28:35 -188.950602 29.7207
BFGS: 86 18:28:35 -194.596916 31.1056
BFGS: 87 18:28:35 -200.493903 32.4896
BFGS: 88 18:28:35 -206.649885 33.9297
BFGS: 89 18:28:35 -213.074718 35.4265
BFGS: 90 18:28:36 -219.778301 36.9805
BFGS: 91 18:28:36 -226.785682 38.7438
BFGS: 92 18:28:36 -234.097090 40.4162
BFGS: 93 18:28:36 -241.726615 42.2070
BFGS: 94 18:28:36 -249.679646 43.9947
BFGS: 95 18:28:36 -257.960935 45.8347
BFGS: 96 18:28:36 -266.579048 47.7238
BFGS: 97 18:28:36 -275.541876 49.6580
BFGS: 98 18:28:36 -284.860871 51.7234
BFGS: 99 18:28:36 -294.549268 53.7359
BFGS: 100 18:28:36 -304.600847 55.7738
BFGS: 101 18:28:36 -315.027165 57.9719
BFGS: 102 18:28:36 -325.833616 60.0346
BFGS: 103 18:28:36 -337.007441 62.0866
BFGS: 104 18:28:36 -348.544797 64.1108
BFGS: 105 18:28:36 -360.438584 66.0863
BFGS: 106 18:28:36 -372.686992 68.1230
BFGS: 107 18:28:36 -385.269196 69.9255
BFGS: 108 18:28:36 -398.161527 71.5925
BFGS: 109 18:28:36 -411.337063 73.1511
BFGS: 110 18:28:36 -424.779452 74.5234
BFGS: 111 18:28:37 -438.432248 75.6550
BFGS: 112 18:28:37 -452.268493 76.4562
BFGS: 113 18:28:37 -466.221255 76.8826
BFGS: 114 18:28:37 -480.197508 76.6380
BFGS: 115 18:28:37 -494.114006 75.8973
BFGS: 116 18:28:37 -507.860647 74.4108
BFGS: 117 18:28:37 -521.299464 72.0706
BFGS: 118 18:28:37 -534.282343 68.7202
BFGS: 119 18:28:37 -546.628039 64.1023
BFGS: 120 18:28:37 -558.108263 58.1035
BFGS: 121 18:28:37 -568.462365 50.4671
BFGS: 122 18:28:37 -577.381758 40.8171
BFGS: 123 18:28:37 -584.495710 28.9073
BFGS: 124 18:28:37 -589.352412 14.1565
BFGS: 125 18:28:37 -591.362216 5.3482
BFGS: 126 18:28:38 -591.482971 4.5058
BFGS: 127 18:28:38 -591.757920 3.1876
BFGS: 128 18:28:38 -591.802878 0.8711
BFGS: 129 18:28:38 -591.806936 0.2920
BFGS: 130 18:28:38 -591.807232 0.1076
BFGS: 131 18:28:38 -591.807276 0.0021
BFGS: 132 18:28:38 -591.807276 0.0003
BFGS: 133 18:28:38 -591.807276 0.0000
BFGS: 134 18:28:38 -591.807276 0.0000
BFGS: 135 18:28:38 -591.807276 0.0000
Minimization converged after 135 steps.
Maximum force component: 1.7403501617983593e-11 eV/Angstrom
Maximum stress component: 6.560974765443473e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O']
basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 2.50000000e-01 2.50000000e-01]
[2.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 2.50000000e-01]
[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[5.00000000e-01 1.12135732e-52 5.00000000e-01]
[8.97085857e-52 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar = Cell([[2.9793856283966464, 2.403033822044184e-36, 0.0], [-1.484198869671145e-35, 2.9793856283966464, 0.0], [0.0, 0.0, 2.9793856283966464]])
forces = [[ 1.74035016e-11 1.74035016e-11 1.74035016e-11]
[-1.74035016e-11 -1.74035016e-11 1.74035016e-11]
[-1.74035016e-11 1.74035016e-11 -1.74035016e-11]
[ 1.74035016e-11 -1.74035016e-11 -1.74035016e-11]
[-1.74035016e-11 -1.74035016e-11 -1.74035016e-11]
[ 1.74035016e-11 1.74035016e-11 -1.74035016e-11]
[ 1.74035016e-11 -1.74035016e-11 1.74035016e-11]
[-1.74035016e-11 1.74035016e-11 1.74035016e-11]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [-6.56097477e-11 -6.56097477e-11 -6.56097477e-11 0.00000000e+00
0.00000000e+00 -5.92455503e-32]
energy per atom = -49.317273016309436
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A2B_cP12_205_c_a, while relaxed is A2B_cF12_225_c_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.