element(s):
['Ge']
AFLOW prototype label:
A_tP12_96_ab
Parameter names:
['a', 'c/a', 'x1', 'x2', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.0055', '1.1783199', '0.088509566', '0.1717905', '0.37026802', '0.25483325']
model name:
SW_DingAndersen_1986_Ge__MO_775478537242_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Ge', 'Ge']
representative atom coordinates = [[0.08850957 0.08850957 0. ]
[0.1717905 0.37026802 0.25483325]]
spacegroup = 96
cell = [[6.0055, 0, 0], [0, 6.0055, 0], [0, 0, 7.0764]]
=========================================
Step Time Energy fmax
BFGS: 0 16:38:29 -39.413290 0.659358
BFGS: 1 16:38:29 -39.462420 0.472566
BFGS: 2 16:38:29 -39.537621 0.489220
BFGS: 3 16:38:29 -39.563103 0.524638
BFGS: 4 16:38:29 -39.628024 0.405399
BFGS: 5 16:38:29 -39.665755 0.368560
BFGS: 6 16:38:29 -39.692289 0.310171
BFGS: 7 16:38:29 -39.717280 0.277193
BFGS: 8 16:38:30 -39.736747 0.293036
BFGS: 9 16:38:30 -39.755652 0.331966
BFGS: 10 16:38:30 -39.764701 0.361287
BFGS: 11 16:38:30 -39.771582 0.371870
BFGS: 12 16:38:30 -39.783747 0.370056
BFGS: 13 16:38:30 -39.797035 0.363735
BFGS: 14 16:38:30 -39.811531 0.362170
BFGS: 15 16:38:30 -39.832237 0.363926
BFGS: 16 16:38:30 -39.860083 0.362574
BFGS: 17 16:38:30 -39.892883 0.354178
BFGS: 18 16:38:30 -39.927593 0.335457
BFGS: 19 16:38:30 -39.960923 0.303735
BFGS: 20 16:38:30 -39.991734 0.269782
BFGS: 21 16:38:30 -40.018784 0.239677
BFGS: 22 16:38:30 -40.040948 0.227251
BFGS: 23 16:38:30 -40.057525 0.279783
BFGS: 24 16:38:30 -40.068947 0.319319
BFGS: 25 16:38:30 -40.077747 0.316922
BFGS: 26 16:38:30 -40.094598 0.271068
BFGS: 27 16:38:30 -40.101146 0.229540
BFGS: 28 16:38:30 -40.111376 0.150656
BFGS: 29 16:38:30 -40.120840 0.128339
BFGS: 30 16:38:30 -40.133091 0.172778
BFGS: 31 16:38:30 -40.141010 0.176397
BFGS: 32 16:38:30 -40.146650 0.162878
BFGS: 33 16:38:30 -40.150457 0.141209
BFGS: 34 16:38:30 -40.152853 0.115545
BFGS: 35 16:38:30 -40.154513 0.088299
BFGS: 36 16:38:30 -40.156131 0.068239
BFGS: 37 16:38:30 -40.159164 0.042777
BFGS: 38 16:38:30 -40.161255 0.018657
BFGS: 39 16:38:30 -40.162012 0.007870
BFGS: 40 16:38:30 -40.162178 0.006186
BFGS: 41 16:38:30 -40.162197 0.002406
BFGS: 42 16:38:30 -40.162198 0.000554
BFGS: 43 16:38:30 -40.162199 0.000075
BFGS: 44 16:38:30 -40.162199 0.000012
BFGS: 45 16:38:30 -40.162199 0.000001
BFGS: 46 16:38:30 -40.162199 0.000000
BFGS: 47 16:38:30 -40.162199 0.000000
BFGS: 48 16:38:30 -40.162199 0.000000
Minimization converged after 48 steps.
Maximum force component: 5.874394303498143e-10 eV/Angstrom
Maximum stress component: 6.208467153317385e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge']
basis = [[1.03650521e-01 1.03650521e-01 5.92178688e-32]
[8.96349479e-01 8.96349479e-01 5.00000000e-01]
[3.96349479e-01 6.03650521e-01 7.50000000e-01]
[6.03650521e-01 3.96349479e-01 2.50000000e-01]
[1.93693329e-01 3.70720312e-01 2.79388793e-01]
[8.06306671e-01 6.29279688e-01 7.79388793e-01]
[1.29279688e-01 6.93693329e-01 2.93887925e-02]
[8.70720312e-01 3.06306671e-01 5.29388793e-01]
[3.06306671e-01 8.70720312e-01 4.70611207e-01]
[6.93693329e-01 1.29279688e-01 9.70611207e-01]
[3.70720312e-01 1.93693329e-01 7.20611207e-01]
[6.29279688e-01 8.06306671e-01 2.20611207e-01]]
cellpar = Cell([[6.270672569036821, -1.0467464989318709e-35, -1.3504792293336448e-37], [2.008807776606826e-35, 6.270672569036819, 8.636281535813071e-18], [8.279047630858919e-37, 1.2307050912422145e-17, 6.309420059737912]])
forces = [[ 5.84012542e-10 5.84012542e-10 8.04097755e-28]
[-5.84012542e-10 -5.84012542e-10 -8.04331064e-28]
[-5.84012542e-10 5.84012542e-10 8.04175524e-28]
[ 5.84012542e-10 -5.84012542e-10 -8.04331064e-28]
[-4.24673557e-10 4.31369843e-10 5.87439430e-10]
[ 4.24673557e-10 -4.31369843e-10 5.87439430e-10]
[-4.31369843e-10 -4.24673557e-10 5.87439430e-10]
[ 4.31369843e-10 4.24673557e-10 5.87439430e-10]
[ 4.24673557e-10 4.31369843e-10 -5.87439430e-10]
[-4.24673557e-10 -4.31369843e-10 -5.87439430e-10]
[ 4.31369843e-10 -4.24673557e-10 -5.87439430e-10]
[-4.31369843e-10 4.24673557e-10 -5.87439430e-10]]
stress = [-6.20846715e-11 -6.20846715e-11 -3.56701463e-11 3.34003228e-29
3.40801911e-48 3.68737150e-63]
energy per atom = -3.346849881518308
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0