element(s):
['H', 'V']
AFLOW prototype label:
AB2_tI24_141_c_h
Parameter names:
['a', 'c/a', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.9333', '1.1441356', '0.50236441', '0.26726221']
model name:
MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002
==== Building ASE atoms object with: ====
representative atom symbols = ['H', 'V']
representative atom coordinates = [[0. 0.25 0.125 ]
[0. 0.25236441 0.39226221]]
spacegroup = 141
cell = [[5.9333, 0, 0], [0, 5.9333, 0], [0, 0, 6.7885]]
=========================================
Step Time Energy fmax
BFGS: 0 16:18:06 -105.561471 2.468323
BFGS: 1 16:18:06 -106.869958 2.085229
BFGS: 2 16:18:06 -108.342988 1.501238
BFGS: 3 16:18:06 -109.328510 0.863028
BFGS: 4 16:18:06 -109.783355 0.587265
BFGS: 5 16:18:06 -109.836174 0.528999
BFGS: 6 16:18:06 -109.890251 0.487432
BFGS: 7 16:18:06 -110.012050 0.473108
BFGS: 8 16:18:06 -110.136089 0.535688
BFGS: 9 16:18:06 -110.262601 0.572366
BFGS: 10 16:18:06 -110.390283 0.588240
BFGS: 11 16:18:06 -110.517676 0.586130
BFGS: 12 16:18:06 -110.642921 0.568690
BFGS: 13 16:18:06 -110.763630 0.538150
BFGS: 14 16:18:06 -110.876910 0.493700
BFGS: 15 16:18:06 -110.978358 0.428096
BFGS: 16 16:18:06 -111.061036 0.325964
BFGS: 17 16:18:06 -111.111348 0.263225
BFGS: 18 16:18:06 -111.122410 0.252398
BFGS: 19 16:18:06 -111.130651 0.209109
BFGS: 20 16:18:06 -111.133316 0.198493
BFGS: 21 16:18:06 -111.149489 0.147622
BFGS: 22 16:18:06 -111.165642 0.139476
BFGS: 23 16:18:06 -111.182209 0.141267
BFGS: 24 16:18:06 -111.197913 0.146893
BFGS: 25 16:18:06 -111.210849 0.163852
BFGS: 26 16:18:06 -111.218767 0.175250
BFGS: 27 16:18:06 -111.220233 0.174338
BFGS: 28 16:18:06 -111.220951 0.169258
BFGS: 29 16:18:06 -111.222844 0.153346
BFGS: 30 16:18:06 -111.225630 0.134061
BFGS: 31 16:18:06 -111.230621 0.109731
BFGS: 32 16:18:06 -111.235908 0.097617
BFGS: 33 16:18:06 -111.241500 0.101958
BFGS: 34 16:18:06 -111.247258 0.102057
BFGS: 35 16:18:06 -111.253025 0.098996
BFGS: 36 16:18:06 -111.258649 0.093448
BFGS: 37 16:18:06 -111.263982 0.085876
BFGS: 38 16:18:07 -111.268891 0.076608
BFGS: 39 16:18:07 -111.273251 0.065872
BFGS: 40 16:18:07 -111.276951 0.053807
BFGS: 41 16:18:07 -111.279884 0.040460
BFGS: 42 16:18:07 -111.281943 0.025745
BFGS: 43 16:18:07 -111.283002 0.009240
BFGS: 44 16:18:07 -111.283110 0.002790
BFGS: 45 16:18:07 -111.283115 0.001633
BFGS: 46 16:18:07 -111.283118 0.000027
BFGS: 47 16:18:07 -111.283118 0.000006
BFGS: 48 16:18:07 -111.283118 0.000001
BFGS: 49 16:18:07 -111.283118 0.000000
BFGS: 50 16:18:07 -111.283118 0.000000
BFGS: 51 16:18:07 -111.283118 0.000000
Minimization converged after 51 steps.
Maximum force component: 9.316464167851935e-10 eV/Angstrom
Maximum stress component: 5.6776115890629175e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V']
basis = [[0.00000000e+00 2.50000000e-01 1.25000000e-01]
[5.00000000e-01 2.50000000e-01 6.25000000e-01]
[7.50000000e-01 5.00000000e-01 3.75000000e-01]
[7.50000000e-01 4.60299612e-33 8.75000000e-01]
[2.50000000e-01 0.00000000e+00 8.75000000e-01]
[2.50000000e-01 5.00000000e-01 3.75000000e-01]
[5.00000000e-01 7.50000000e-01 6.25000000e-01]
[0.00000000e+00 7.50000000e-01 1.25000000e-01]
[9.23613274e-33 2.86583615e-01 4.52927549e-01]
[5.00000000e-01 2.13416385e-01 9.52927549e-01]
[7.13416385e-01 5.00000000e-01 7.02927549e-01]
[7.86583615e-01 1.44156637e-32 2.02927549e-01]
[5.00000000e-01 2.86583615e-01 2.97072451e-01]
[2.61981866e-32 2.13416385e-01 7.97072451e-01]
[7.86583615e-01 5.00000000e-01 4.70724513e-02]
[7.13416385e-01 9.57854788e-33 5.47072451e-01]
[2.86583615e-01 0.00000000e+00 5.47072451e-01]
[2.13416385e-01 5.00000000e-01 4.70724513e-02]
[2.13416385e-01 0.00000000e+00 2.02927549e-01]
[2.86583615e-01 5.00000000e-01 7.02927549e-01]
[5.00000000e-01 7.86583615e-01 9.52927549e-01]
[1.04655319e-32 7.13416385e-01 4.52927549e-01]
[2.63159709e-32 7.86583615e-01 7.97072451e-01]
[5.00000000e-01 7.13416385e-01 2.97072451e-01]]
cellpar = Cell([[5.912626645474395, -1.306681886869371e-37, -3.4702188111841034e-40], [2.6208034409165106e-37, 5.912626645474394, 1.750919579974751e-19], [8.932757030945953e-39, 1.2191071296771947e-19, 6.571046684509269]])
forces = [[-1.47465596e-31 1.36647656e-32 2.02486009e-31]
[ 2.18636250e-31 -7.28787501e-32 2.42983211e-31]
[ 8.19885939e-32 -2.18636250e-31 1.61988807e-31]
[-1.82196875e-32 -1.09318125e-31 -4.04972018e-32]
[ 1.45757500e-31 1.45757500e-31 -1.61988807e-31]
[-8.29618358e-69 -1.82196875e-31 -1.61988807e-31]
[-1.10104731e-70 -1.50266555e-51 -8.09944037e-32]
[-4.55492188e-33 -1.73087032e-31 -8.09944037e-32]
[-7.28787501e-32 1.83076666e-10 9.31646417e-10]
[-4.73711876e-31 -1.83076666e-10 9.31646417e-10]
[-1.83076666e-10 1.73027840e-29 9.31646417e-10]
[ 1.83076666e-10 1.75760793e-29 9.31646417e-10]
[ 2.55075625e-31 1.83076666e-10 -9.31646417e-10]
[ 7.28787501e-32 -1.83076666e-10 -9.31646417e-10]
[ 1.83076666e-10 -1.72891192e-29 -9.31646417e-10]
[-1.83076666e-10 -1.72299052e-29 -9.31646417e-10]
[ 1.83076666e-10 -1.71570265e-29 -9.31646417e-10]
[-1.83076666e-10 -1.69178931e-29 -9.31646417e-10]
[-1.83076666e-10 1.72116855e-29 9.31646417e-10]
[ 1.83076666e-10 1.72048532e-29 9.31646417e-10]
[-1.09318125e-31 1.83076666e-10 9.31646417e-10]
[-2.91515000e-31 -1.83076666e-10 9.31646417e-10]
[ 1.45757500e-31 1.83076666e-10 -9.31646417e-10]
[-1.09318125e-31 -1.83076666e-10 -9.31646417e-10]]
stress = [ 5.67761159e-11 5.67761159e-11 -1.88917510e-11 2.83218483e-28
-4.95707485e-35 1.99025087e-51]
energy per atom = -4.6367965859079145
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0