element(s):
['C']
AFLOW prototype label:
A_oP16_62_4c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['9.0838', '0.27794535', '0.45742971', '0.80509054', '0.074368855', '0.18951676', '0.70009446', '0.5207376', '0.90843723', '0.46345886', '0.56850299']
model name:
MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C']
representative atom coordinates = [[0.80509054 0.25 0.07436885]
[0.18951676 0.25 0.70009446]
[0.5207376 0.25 0.90843723]
[0.46345886 0.25 0.56850299]]
spacegroup = 62
cell = [[9.0838, 0, 0], [0, 2.5248, 0], [0, 0, 4.1552]]
=========================================
Step Time Energy fmax
BFGS: 0 23:27:41 -109.024821 4.313628
BFGS: 1 23:27:41 -109.818429 0.929309
BFGS: 2 23:27:42 -109.872567 1.145263
BFGS: 3 23:27:42 -109.891133 1.110758
BFGS: 4 23:27:42 -109.943033 0.801120
BFGS: 5 23:27:42 -109.988839 0.770008
BFGS: 6 23:27:42 -110.036136 0.660965
BFGS: 7 23:27:42 -110.075576 0.531037
BFGS: 8 23:27:42 -110.106742 0.436116
BFGS: 9 23:27:42 -110.128085 0.306220
BFGS: 10 23:27:42 -110.138094 0.118937
BFGS: 11 23:27:42 -110.139047 0.074154
BFGS: 12 23:27:43 -110.139574 0.065232
BFGS: 13 23:27:43 -110.140244 0.056944
BFGS: 14 23:27:43 -110.140617 0.055914
BFGS: 15 23:27:43 -110.140856 0.031179
BFGS: 16 23:27:43 -110.141020 0.030778
BFGS: 17 23:27:43 -110.141226 0.036362
BFGS: 18 23:27:43 -110.141456 0.040906
BFGS: 19 23:27:43 -110.141611 0.026200
BFGS: 20 23:27:43 -110.141652 0.007155
BFGS: 21 23:27:43 -110.141656 0.000528
BFGS: 22 23:27:44 -110.141656 0.000205
BFGS: 23 23:27:44 -110.141656 0.000068
BFGS: 24 23:27:44 -110.141656 0.000062
BFGS: 25 23:27:44 -110.141656 0.000059
BFGS: 26 23:27:44 -110.141656 0.000050
BFGS: 27 23:27:44 -110.141656 0.000055
BFGS: 28 23:27:44 -110.141656 0.000030
BFGS: 29 23:27:44 -110.141656 0.000007
BFGS: 30 23:27:44 -110.141656 0.000000
BFGS: 31 23:27:44 -110.141656 0.000000
BFGS: 32 23:27:44 -110.141656 0.000000
Minimization converged after 32 steps.
Maximum force component: 8.194865564891027e-09 eV/Angstrom
Maximum stress component: 1.4779076464276342e-09 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.80256879 0.25 0.06612721]
[0.69743121 0.75 0.56612721]
[0.19743121 0.75 0.93387279]
[0.30256879 0.25 0.43387279]
[0.19619856 0.25 0.69855861]
[0.30380144 0.75 0.19855861]
[0.80380144 0.75 0.30144139]
[0.69619856 0.25 0.80144139]
[0.52005485 0.25 0.90983528]
[0.97994515 0.75 0.40983528]
[0.47994515 0.75 0.09016472]
[0.02005485 0.25 0.59016472]
[0.46470466 0.25 0.56704013]
[0.03529534 0.75 0.06704013]
[0.53529534 0.75 0.43295987]
[0.96470466 0.25 0.93295987]]
cellpar = Cell([[9.309769220039225, -7.259346475311005e-36, 0.0], [-3.887023481253089e-36, 2.56183602789832, 0.0], [0.0, 0.0, 4.177579449891135]])
forces = [[ 6.65576519e-10 -5.05233072e-31 4.96378746e-09]
[-6.65576519e-10 5.18987146e-46 4.96378746e-09]
[-6.65576519e-10 5.05233072e-31 -4.96378746e-09]
[ 6.65576519e-10 -5.18987146e-46 -4.96378746e-09]
[ 8.19486556e-09 -1.01046614e-30 3.59661230e-09]
[-8.19486556e-09 -1.01046614e-30 3.59661230e-09]
[-8.19486556e-09 1.01046614e-30 -3.59661230e-09]
[ 8.19486556e-09 -7.57849608e-31 -3.59661230e-09]
[-5.92619550e-09 5.05233072e-31 -2.54214991e-09]
[ 5.92619550e-09 5.05233072e-31 -2.54214991e-09]
[ 5.92619550e-09 5.05233072e-31 2.54214991e-09]
[-5.92619550e-09 5.05233072e-31 2.54214991e-09]
[-7.09727255e-09 -5.05233072e-31 -5.71178204e-09]
[ 7.09727255e-09 2.52616536e-31 -5.71178204e-09]
[ 7.09727255e-09 -5.05233072e-31 5.71178204e-09]
[-7.09727255e-09 2.52616536e-31 5.71178204e-09]]
stress = [4.76905518e-10 1.47790765e-09 3.86622936e-10 0.00000000e+00
0.00000000e+00 5.53799268e-46]
energy per atom = -6.883853522837293
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0