element(s):
['S', 'Zn']
AFLOW prototype label:
AB_hR2_160_a_a
Parameter names:
['a', 'c/a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.8014586', '2.4418902', '0.73711944', '0.98788056']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['S', 'Zn']
representative atom coordinates = [[0. 0. 0.73711944]
[0. 0. 0.98788056]]
spacegroup = 160
cell = [[3.8015, 0, 0], [-1.90075, 3.2921955724865, 0], [0, 0, 9.2827]]
=========================================
Step Time Energy fmax
BFGS: 0 10:48:39 -17.447455 3.225567
BFGS: 1 10:48:39 -17.881170 3.124693
BFGS: 2 10:48:39 -18.334506 3.001278
BFGS: 3 10:48:39 -18.766034 2.804649
BFGS: 4 10:48:39 -19.164386 2.551707
BFGS: 5 10:48:39 -19.519911 2.233070
BFGS: 6 10:48:39 -19.821321 1.837666
BFGS: 7 10:48:39 -20.055620 1.352874
BFGS: 8 10:48:39 -20.208143 0.766074
BFGS: 9 10:48:39 -20.263232 0.067182
BFGS: 10 10:48:39 -20.263333 0.060235
BFGS: 11 10:48:39 -20.264803 0.149399
BFGS: 12 10:48:39 -20.269434 0.432057
BFGS: 13 10:48:39 -20.281103 0.693155
BFGS: 14 10:48:39 -20.307218 0.899403
BFGS: 15 10:48:39 -20.352583 1.055377
BFGS: 16 10:48:39 -20.419466 1.162996
BFGS: 17 10:48:39 -20.508656 1.228161
BFGS: 18 10:48:39 -20.619951 1.256678
BFGS: 19 10:48:39 -20.752695 1.252129
BFGS: 20 10:48:39 -20.906064 1.362765
BFGS: 21 10:48:39 -21.079068 1.655558
BFGS: 22 10:48:39 -21.270963 1.953917
BFGS: 23 10:48:39 -21.481126 2.254084
BFGS: 24 10:48:39 -21.709177 2.553950
BFGS: 25 10:48:39 -21.955033 2.877357
BFGS: 26 10:48:40 -22.220123 3.212500
BFGS: 27 10:48:40 -22.503482 3.498650
BFGS: 28 10:48:40 -22.806018 3.787461
BFGS: 29 10:48:40 -23.127952 4.074463
BFGS: 30 10:48:40 -23.470023 4.367134
BFGS: 31 10:48:40 -23.833585 4.658346
BFGS: 32 10:48:40 -24.218861 4.937277
BFGS: 33 10:48:40 -24.627514 5.217255
BFGS: 34 10:48:40 -25.060565 5.497185
BFGS: 35 10:48:40 -25.519796 5.787271
BFGS: 36 10:48:40 -26.006292 6.068085
BFGS: 37 10:48:40 -26.521279 6.348975
BFGS: 38 10:48:40 -27.067392 6.714174
BFGS: 39 10:48:40 -27.643416 6.976699
BFGS: 40 10:48:40 -28.256043 7.257718
BFGS: 41 10:48:40 -28.904804 7.540408
BFGS: 42 10:48:40 -29.591047 7.824612
BFGS: 43 10:48:40 -30.316358 8.108477
BFGS: 44 10:48:40 -31.082572 8.391977
BFGS: 45 10:48:40 -31.892452 8.701296
BFGS: 46 10:48:40 -32.745667 8.972841
BFGS: 47 10:48:40 -33.647305 9.242599
BFGS: 48 10:48:40 -34.598254 9.507729
BFGS: 49 10:48:40 -35.600017 9.767035
BFGS: 50 10:48:40 -36.654136 10.031416
BFGS: 51 10:48:40 -37.760703 10.256617
BFGS: 52 10:48:40 -38.925183 10.483557
BFGS: 53 10:48:40 -40.147807 10.744112
BFGS: 54 10:48:40 -41.414084 10.884271
BFGS: 55 10:48:40 -42.750157 11.035686
BFGS: 56 10:48:40 -44.142228 11.184060
BFGS: 57 10:48:40 -45.579777 11.249679
BFGS: 58 10:48:40 -47.074744 11.285317
BFGS: 59 10:48:40 -48.615110 11.280088
BFGS: 60 10:48:40 -50.190069 11.175820
BFGS: 61 10:48:40 -51.790179 11.018809
BFGS: 62 10:48:40 -53.378300 10.621306
BFGS: 63 10:48:40 -54.965031 9.988517
BFGS: 64 10:48:40 -56.495649 8.970934
BFGS: 65 10:48:41 -57.936488 7.429783
BFGS: 66 10:48:41 -59.190192 4.899591
BFGS: 67 10:48:41 -60.056532 1.367051
BFGS: 68 10:48:41 -60.152331 0.860785
BFGS: 69 10:48:41 -60.166008 0.482031
BFGS: 70 10:48:41 -60.169401 0.252117
BFGS: 71 10:48:41 -60.171338 0.164179
BFGS: 72 10:48:41 -60.171487 0.041591
BFGS: 73 10:48:41 -60.171495 0.001846
BFGS: 74 10:48:41 -60.171496 0.000022
BFGS: 75 10:48:41 -60.171496 0.000001
BFGS: 76 10:48:41 -60.171496 0.000000
Minimization converged after 76 steps.
Maximum force component: 6.594123777062417e-10 eV/Angstrom
Maximum stress component: 5.640942764260517e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['S', 'S', 'S', 'Zn', 'Zn', 'Zn']
basis = [[4.12066943e-30 0.00000000e+00 6.12500000e-01]
[6.66666667e-01 3.33333333e-01 9.45833333e-01]
[3.33333333e-01 6.66666667e-01 2.79166667e-01]
[1.46468904e-17 1.26883712e-29 1.12500000e-01]
[6.66666667e-01 3.33333333e-01 4.45833333e-01]
[3.33333333e-01 6.66666667e-01 7.79166667e-01]]
cellpar = Cell([[3.4459197780472364, 7.479253772727358e-18, -7.705287751354368e-15], [-1.7229598890236182, 2.984254067192142, -1.678161982113493e-14], [-2.1952668119657426e-14, -6.731848745621149e-14, 4.220372575523367]])
forces = [[-3.42999812e-24 -1.05181792e-23 6.59412378e-10]
[-3.42999601e-24 -1.05181813e-23 6.59412378e-10]
[-3.42999842e-24 -1.05181771e-23 6.59412378e-10]
[ 3.42997777e-24 1.05181254e-23 -6.59408872e-10]
[ 3.42997777e-24 1.05181254e-23 -6.59408872e-10]
[ 3.42997777e-24 1.05181254e-23 -6.59408872e-10]]
stress = [-2.46860682e-10 -2.46860682e-10 5.64094276e-10 -3.72733332e-26
-2.27143102e-26 1.73427721e-25]
energy per atom = -10.028582586947083
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_hR2_160_a_a, while relaxed is AB_cP2_221_a_b. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.