element(s):
['Rb']
AFLOW prototype label:
A_aP1_2_a
Parameter names:
['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.9755', '1.0048236', '1.004904', '119.5488', '119.4172', '90.2172']
model name:
Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Rb']
representative atom coordinates = [[0 0 0]]
spacegroup = 2
cell = [[4.9755, 0, 0], [-0.018952334856333, 4.999464077179, 0], [-2.4557772181876, -2.4751013479451, 3.5835780418503]]
=========================================
Step Time Energy fmax
BFGS: 0 14:51:43 -0.831965 0.239644
BFGS: 1 14:51:43 -0.833712 0.199267
BFGS: 2 14:51:43 -0.837029 0.036486
BFGS: 3 14:51:43 -0.837068 0.021045
BFGS: 4 14:51:43 -0.837088 0.022040
BFGS: 5 14:51:43 -0.837152 0.020379
BFGS: 6 14:51:43 -0.837168 0.015856
BFGS: 7 14:51:43 -0.837177 0.011762
BFGS: 8 14:51:43 -0.837184 0.012010
BFGS: 9 14:51:43 -0.837196 0.010911
BFGS: 10 14:51:43 -0.837205 0.005832
BFGS: 11 14:51:43 -0.837208 0.001881
BFGS: 12 14:51:44 -0.837208 0.000445
BFGS: 13 14:51:44 -0.837208 0.000421
BFGS: 14 14:51:44 -0.837208 0.000398
BFGS: 15 14:51:44 -0.837208 0.000312
BFGS: 16 14:51:44 -0.837208 0.000308
BFGS: 17 14:51:44 -0.837208 0.000289
BFGS: 18 14:51:44 -0.837208 0.000237
BFGS: 19 14:51:44 -0.837208 0.000169
BFGS: 20 14:51:44 -0.837208 0.000124
BFGS: 21 14:51:44 -0.837208 0.000067
BFGS: 22 14:51:44 -0.837208 0.000016
BFGS: 23 14:51:44 -0.837208 0.000003
BFGS: 24 14:51:44 -0.837208 0.000001
BFGS: 25 14:51:44 -0.837208 0.000001
BFGS: 26 14:51:45 -0.837208 0.000001
BFGS: 27 14:51:45 -0.837208 0.000001
BFGS: 28 14:51:45 -0.837208 0.000001
BFGS: 29 14:51:45 -0.837208 0.000001
BFGS: 30 14:51:45 -0.837208 0.000000
BFGS: 31 14:51:45 -0.837208 0.000000
BFGS: 32 14:51:45 -0.837208 0.000000
BFGS: 33 14:51:45 -0.837208 0.000000
BFGS: 34 14:51:45 -0.837208 0.000000
BFGS: 35 14:51:45 -0.837208 0.000000
BFGS: 36 14:51:45 -0.837208 0.000000
BFGS: 37 14:51:45 -0.837208 0.000000
BFGS: 38 14:51:45 -0.837208 0.000000
BFGS: 39 14:51:45 -0.837208 0.000000
BFGS: 40 14:51:46 -0.837208 0.000000
BFGS: 41 14:51:46 -0.837208 0.000000
BFGS: 42 14:51:46 -0.837208 0.000000
BFGS: 43 14:51:46 -0.837208 0.000000
BFGS: 44 14:51:46 -0.837208 0.000000
BFGS: 45 14:51:46 -0.837208 0.000000
BFGS: 46 14:51:46 -0.837208 0.000000
BFGS: 47 14:51:46 -0.837208 0.000000
BFGS: 48 14:51:46 -0.837208 0.000000
BFGS: 49 14:51:46 -0.837208 0.000000
BFGS: 50 14:51:46 -0.837208 0.000000
BFGS: 51 14:51:46 -0.837208 0.000000
BFGS: 52 14:51:46 -0.837208 0.000000
BFGS: 53 14:51:46 -0.837208 0.000000
BFGS: 54 14:51:46 -0.837208 0.000000
BFGS: 55 14:51:47 -0.837208 0.000000
BFGS: 56 14:51:47 -0.837208 0.000000
BFGS: 57 14:51:47 -0.837208 0.000000
BFGS: 58 14:51:47 -0.837208 0.000000
BFGS: 59 14:51:47 -0.837208 0.000000
Minimization converged after 59 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 9.14541734505467e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Rb']
basis = [[0. 0. 0.]]
cellpar = Cell([[4.938893337768295, 0.009338464232543768, -0.015795727495732707], [-0.009393418068139148, 4.938888589553529, -0.0171851830735962], [-2.4536037630185246, -2.4619406016937284, 3.508800526090914]])
forces = [[0. 0. 0.]]
stress = [ 4.76697245e-11 -4.44122991e-11 4.75144029e-12 9.14541735e-11
-6.91026630e-11 -1.32216958e-12]
energy per atom = -0.8372078557294022
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_aP1_2_a, while relaxed is A_cF4_225_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.