element(s):
['Te']
AFLOW prototype label:
A_oP4_55_g
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'y1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.1236', '0.49631724', '0.34973037', '0.12449164', '0.27231993']
model name:
Sim_LAMMPS_BOP_ZhouFosterVanSwol_2014_CdTeSe__SM_567065323363_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Te']
representative atom coordinates = [[0.12449164 0.27231993 0. ]]
spacegroup = 55
cell = [[9.1236, 0, 0], [0, 4.5282, 0], [0, 0, 3.1908]]
=========================================
Step Time Energy fmax
BFGS: 0 17:15:43 -8.556544 0.495551
BFGS: 1 17:15:43 -8.572877 0.413028
BFGS: 2 17:15:43 -8.633030 0.174362
BFGS: 3 17:15:43 -8.639003 0.170474
BFGS: 4 17:15:43 -8.642469 0.201938
BFGS: 5 17:15:43 -8.647283 0.195364
BFGS: 6 17:15:43 -8.652104 0.124620
BFGS: 7 17:15:43 -8.654201 0.053890
BFGS: 8 17:15:43 -8.654818 0.037560
BFGS: 9 17:15:44 -8.654974 0.033388
BFGS: 10 17:15:44 -8.655121 0.032751
BFGS: 11 17:15:44 -8.655769 0.038287
BFGS: 12 17:15:44 -8.658122 0.098649
BFGS: 13 17:15:44 -8.437559 1.388012
BFGS: 14 17:15:44 -8.659099 0.071699
BFGS: 15 17:15:44 -8.659757 0.061605
BFGS: 16 17:15:44 -8.619653 1.362878
BFGS: 17 17:15:44 -8.660857 0.055303
BFGS: 18 17:15:44 -8.661040 0.056736
BFGS: 19 17:15:44 -8.661397 0.205674
BFGS: 20 17:15:44 -8.650675 1.376106
BFGS: 21 17:15:44 -8.661222 0.738997
BFGS: 22 17:15:44 -8.660867 0.058774
BFGS: 23 17:15:44 -8.660933 0.058236
BFGS: 24 17:15:44 -8.661084 0.057533
BFGS: 25 17:15:44 -8.661311 0.224559
BFGS: 26 17:15:44 -8.653789 1.376797
BFGS: 27 17:15:44 -8.661380 0.429403
BFGS: 28 17:15:44 -8.661224 0.028979
BFGS: 29 17:15:44 -8.661250 0.029216
BFGS: 30 17:15:44 -8.661322 0.026640
BFGS: 31 17:15:44 -8.661342 0.146368
BFGS: 32 17:15:44 -8.661400 0.221687
BFGS: 33 17:15:44 -8.661514 0.022693
BFGS: 34 17:15:44 -8.661510 0.114984
BFGS: 35 17:15:44 -8.661516 0.005231
BFGS: 36 17:15:44 -8.661516 0.003951
BFGS: 37 17:15:45 -8.661521 0.045048
BFGS: 38 17:15:45 -8.661525 0.055109
BFGS: 39 17:15:45 -8.661529 0.034423
BFGS: 40 17:15:45 -8.661530 0.008424
BFGS: 41 17:15:45 -8.661530 0.000687
BFGS: 42 17:15:45 -8.661530 0.001145
BFGS: 43 17:15:45 -8.661530 0.002352
BFGS: 44 17:15:45 -8.661530 0.002210
BFGS: 45 17:15:45 -8.661530 0.000964
BFGS: 46 17:15:45 -8.661530 0.000157
BFGS: 47 17:15:45 -8.661530 0.000004
BFGS: 48 17:15:45 -8.661530 0.000001
BFGS: 49 17:15:45 -8.661530 0.000000
BFGS: 50 17:15:45 -8.661530 0.000000
BFGS: 51 17:15:45 -8.661530 0.000000
Minimization converged after 51 steps.
Maximum force component: 1.5784420714926028e-09 eV/Angstrom
Maximum stress component: 3.255679672077257e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Te', 'Te', 'Te', 'Te']
basis = [[0.13168494 0.25 0. ]
[0.86831506 0.75 0. ]
[0.36831506 0.75 0. ]
[0.63168494 0.25 0. ]]
cellpar = Cell([[9.184978922549494, 1.490617173313928e-35, 0.0], [-2.174055845673416e-35, 4.570409357227078, 0.0], [0.0, 0.0, 3.236427863909835]])
forces = [[ 1.57844207e-09 -1.57510324e-11 -9.97301334e-33]
[-1.57844207e-09 1.57510324e-11 9.97301334e-33]
[-1.57844207e-09 -1.57510324e-11 4.98650667e-33]
[ 1.57844207e-09 1.57510324e-11 -9.97301334e-33]]
stress = [-2.03113950e-12 2.58733697e-12 -3.25567967e-12 0.00000000e+00
0.00000000e+00 -3.75834951e-32]
energy per atom = -2.1653824387491887
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oP4_55_g, while relaxed is A_oP2_51_e. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.