element(s):
['P']
AFLOW prototype label:
A_tI4_139_e
Parameter names:
['a', 'c/a', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.4848', '4.3092402', '0.10450128']
model name:
EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005
==== Building ASE atoms object with: ====
representative atom symbols = ['P']
representative atom coordinates = [[0. 0. 0.10450128]]
spacegroup = 139
cell = [[2.4848, 0, 0], [0, 2.4848, 0], [0, 0, 10.7076]]
=========================================
Step Time Energy fmax
BFGS: 0 16:21:29 5.721156 10.120391
BFGS: 1 16:21:29 3.647536 9.026560
BFGS: 2 16:21:29 2.062325 8.096346
BFGS: 3 16:21:29 0.786316 7.271792
BFGS: 4 16:21:29 -0.276346 6.528418
BFGS: 5 16:21:29 -1.184077 5.852412
BFGS: 6 16:21:29 -1.971684 5.235632
BFGS: 7 16:21:29 -2.659699 4.671780
BFGS: 8 16:21:29 -3.262642 4.155206
BFGS: 9 16:21:29 -3.791419 3.681114
BFGS: 10 16:21:29 -4.254585 3.245293
BFGS: 11 16:21:29 -4.659061 2.843936
BFGS: 12 16:21:29 -5.010565 2.473422
BFGS: 13 16:21:29 -5.313890 2.130190
BFGS: 14 16:21:29 -5.573081 1.810894
BFGS: 15 16:21:29 -5.791564 1.512419
BFGS: 16 16:21:29 -5.972274 1.232939
BFGS: 17 16:21:29 -6.118443 0.978050
BFGS: 18 16:21:30 -6.233813 0.748452
BFGS: 19 16:21:30 -6.321961 0.543588
BFGS: 20 16:21:30 -6.386273 0.362694
BFGS: 21 16:21:30 -6.429902 0.273920
BFGS: 22 16:21:30 -6.455833 0.320730
BFGS: 23 16:21:30 -6.466927 0.335630
BFGS: 24 16:21:30 -6.469427 0.316251
BFGS: 25 16:21:30 -6.473801 0.243827
BFGS: 26 16:21:30 -6.477312 0.148263
BFGS: 27 16:21:30 -6.479644 0.104874
BFGS: 28 16:21:30 -6.480756 0.089133
BFGS: 29 16:21:30 -6.481650 0.069984
BFGS: 30 16:21:30 -6.482812 0.052642
BFGS: 31 16:21:30 -6.483593 0.021192
BFGS: 32 16:21:30 -6.483805 0.005826
BFGS: 33 16:21:30 -6.483821 0.001230
BFGS: 34 16:21:30 -6.483822 0.000092
BFGS: 35 16:21:30 -6.483822 0.000006
BFGS: 36 16:21:30 -6.483822 0.000000
BFGS: 37 16:21:30 -6.483822 0.000000
BFGS: 38 16:21:30 -6.483822 0.000000
Minimization converged after 38 steps.
Maximum force component: 3.39176213579843e-10 eV/Angstrom
Maximum stress component: 7.582415001658887e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['P', 'P', 'P', 'P']
basis = [[1.10816125e-33 1.15043038e-32 1.41442267e-01]
[0.00000000e+00 1.60045605e-16 8.58557733e-01]
[5.00000000e-01 5.00000000e-01 6.41442267e-01]
[5.00000000e-01 5.00000000e-01 3.58557733e-01]]
cellpar = Cell([[3.214262733896845, 1.0997310756881626e-35, 8.136141429675743e-32], [-5.803522341695554e-35, 3.214262733896845, 1.5533803723623535e-17], [-4.7613877191806403e-32, -4.855992517211469e-16, 11.233003997270394]])
forces = [[ 3.71426691e-33 1.46624798e-26 -3.39176214e-10]
[-1.39285009e-33 -1.46624800e-26 3.39176214e-10]
[-1.23808897e-33 1.46624800e-26 -3.39176214e-10]
[ 2.47617794e-33 -1.46624811e-26 3.39176214e-10]]
stress = [-1.99375950e-11 -1.99375950e-11 7.58241500e-11 4.62452209e-27
2.56038002e-34 2.84259285e-50]
energy per atom = -1.6209554048201735
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0