element(s):
['Cl']
AFLOW prototype label:
A_tP16_138_j
Parameter names:
['a', 'c/a', 'x1', 'y1', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.9051', '0.79965337', '0.34452449', '0.8973264', '0.39507294']
model name:
Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Cl']
representative atom coordinates = [[0.09452449 0.1473264 0.14507294]]
spacegroup = 138
cell = [[10.9051, 0, 0], [0, 10.9051, 0], [0, 0, 8.7203]]
=========================================
Step Time Energy fmax
BFGS: 0 17:26:30 130.317772 31.4294
BFGS: 1 17:26:30 106.232970 25.7125
BFGS: 2 17:26:30 91.875006 22.5415
BFGS: 3 17:26:30 81.709734 20.7313
BFGS: 4 17:26:30 73.617614 19.1983
BFGS: 5 17:26:30 66.738213 17.8275
BFGS: 6 17:26:30 60.630868 16.5583
BFGS: 7 17:26:30 55.035204 15.3543
BFGS: 8 17:26:30 49.782155 14.1922
BFGS: 9 17:26:30 44.755914 13.0566
BFGS: 10 17:26:31 39.876716 11.9380
BFGS: 11 17:26:31 35.090335 10.8324
BFGS: 12 17:26:31 30.364937 9.7384
BFGS: 13 17:26:31 25.699362 8.6616
BFGS: 14 17:26:31 21.109393 7.6102
BFGS: 15 17:26:31 16.892212 6.7376
BFGS: 16 17:26:31 13.037416 6.0130
BFGS: 17 17:26:31 9.509013 5.3502
BFGS: 18 17:26:31 6.278240 4.7429
BFGS: 19 17:26:31 3.322212 4.1851
BFGS: 20 17:26:31 0.623730 3.6719
BFGS: 21 17:26:31 -1.803022 3.2032
BFGS: 22 17:26:31 -3.953009 2.7772
BFGS: 23 17:26:31 -5.845890 2.3915
BFGS: 24 17:26:32 -7.488896 2.0340
BFGS: 25 17:26:32 -8.895104 1.7072
BFGS: 26 17:26:32 -10.078460 1.4107
BFGS: 27 17:26:32 -11.054351 1.1457
BFGS: 28 17:26:32 -11.841545 0.9184
BFGS: 29 17:26:32 -12.460785 0.7285
BFGS: 30 17:26:32 -12.935748 0.5749
BFGS: 31 17:26:32 -13.284649 0.4572
BFGS: 32 17:26:32 -13.527930 0.3744
BFGS: 33 17:26:32 -13.683006 0.3221
BFGS: 34 17:26:32 -13.770860 0.2950
BFGS: 35 17:26:32 -13.806881 0.2803
BFGS: 36 17:26:32 -13.850017 0.2595
BFGS: 37 17:26:32 -13.949877 0.2019
BFGS: 38 17:26:32 -14.033426 0.1280
BFGS: 39 17:26:33 -14.059428 0.1648
BFGS: 40 17:26:33 -14.062983 0.1761
BFGS: 41 17:26:33 -14.064392 0.1755
BFGS: 42 17:26:33 -14.066815 0.1731
BFGS: 43 17:26:33 -14.073846 0.1635
BFGS: 44 17:26:33 -14.088311 0.1397
BFGS: 45 17:26:33 -14.103588 0.1142
BFGS: 46 17:26:33 -14.118554 0.0896
BFGS: 47 17:26:33 -14.133397 0.0789
BFGS: 48 17:26:33 -14.144928 0.0685
BFGS: 49 17:26:33 -14.152871 0.0550
BFGS: 50 17:26:33 -14.155091 0.0467
BFGS: 51 17:26:33 -14.155283 0.0467
BFGS: 52 17:26:33 -14.155754 0.0472
BFGS: 53 17:26:34 -14.156281 0.0474
BFGS: 54 17:26:34 -14.158138 0.0466
BFGS: 55 17:26:34 -14.161517 0.0427
BFGS: 56 17:26:34 -14.166921 0.0457
BFGS: 57 17:26:34 -14.171323 0.0422
BFGS: 58 17:26:34 -14.172940 0.0314
BFGS: 59 17:26:34 -14.173147 0.0261
BFGS: 60 17:26:34 -14.173170 0.0251
BFGS: 61 17:26:34 -14.173203 0.0241
BFGS: 62 17:26:34 -14.173291 0.0218
BFGS: 63 17:26:34 -14.173484 0.0172
BFGS: 64 17:26:34 -14.173837 0.0112
BFGS: 65 17:26:34 -14.174245 0.0066
BFGS: 66 17:26:34 -14.174464 0.0023
BFGS: 67 17:26:34 -14.174505 0.0011
BFGS: 68 17:26:35 -14.174507 0.0001
BFGS: 69 17:26:35 -14.174507 0.0000
BFGS: 70 17:26:35 -14.174507 0.0000
BFGS: 71 17:26:35 -14.174507 0.0000
Minimization converged after 71 steps.
Maximum force component: 3.778393877504686e-09 eV/Angstrom
Maximum stress component: 5.187565399887979e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl']
basis = [[1.00000000e+00 2.24164899e-01 1.25000000e-01]
[2.29066099e-10 7.75835101e-01 1.25000000e-01]
[2.75835101e-01 5.00000000e-01 6.25000000e-01]
[7.24164899e-01 5.00000000e-01 6.25000000e-01]
[5.00000000e-01 7.24164899e-01 8.75000000e-01]
[5.00000000e-01 2.75835101e-01 8.75000000e-01]
[2.24164899e-01 1.00000000e+00 3.75000000e-01]
[7.75835101e-01 2.29066321e-10 3.75000000e-01]
[5.00000000e-01 2.75835101e-01 3.75000000e-01]
[5.00000000e-01 7.24164899e-01 3.75000000e-01]
[2.24164899e-01 2.29066321e-10 8.75000000e-01]
[7.75835101e-01 1.00000000e+00 8.75000000e-01]
[1.00000000e+00 7.75835101e-01 6.25000000e-01]
[2.29066099e-10 2.24164899e-01 6.25000000e-01]
[2.75835101e-01 5.00000000e-01 1.25000000e-01]
[7.24164899e-01 5.00000000e-01 1.25000000e-01]]
cellpar = Cell([[11.988400060671388, 9.305425510966472e-35, 2.4697227652420432e-36], [9.675508062231324e-35, 11.98840006067139, -3.225179141377614e-19], [6.959260133284939e-37, -2.654827827562016e-19, 9.683285882157318]])
forces = [[ 3.77839388e-09 -1.58259957e-09 1.80878513e-09]
[-3.77839388e-09 1.58259957e-09 1.80878513e-09]
[ 1.58259957e-09 3.77839388e-09 1.80878513e-09]
[-1.58259957e-09 -3.77839388e-09 1.80878513e-09]
[-3.77839388e-09 -1.58259957e-09 -1.80878513e-09]
[ 3.77839388e-09 1.58259957e-09 -1.80878513e-09]
[-1.58259957e-09 3.77839388e-09 -1.80878513e-09]
[ 1.58259957e-09 -3.77839388e-09 -1.80878513e-09]
[-3.77839388e-09 1.58259957e-09 -1.80878513e-09]
[ 3.77839388e-09 -1.58259957e-09 -1.80878513e-09]
[-1.58259957e-09 -3.77839388e-09 -1.80878513e-09]
[ 1.58259957e-09 3.77839388e-09 -1.80878513e-09]
[ 3.77839388e-09 1.58259957e-09 1.80878513e-09]
[-3.77839388e-09 -1.58259957e-09 1.80878513e-09]
[ 1.58259957e-09 -3.77839388e-09 1.80878513e-09]
[-1.58259957e-09 3.77839388e-09 1.80878513e-09]]
stress = [ 5.18756540e-11 5.18756540e-11 -4.80822079e-13 2.44582354e-28
1.32723092e-35 1.07136484e-52]
energy per atom = -0.8859067154704399
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_tP16_138_j, while relaxed is A_tI8_139_i. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.