element(s):
['H']
AFLOW prototype label:
A_hP4_194_f
Parameter names:
['a', 'c/a', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['3.7459', '2.7159561', '0.10828712']
Parameter values for parameter set 1:
['3.2905', '1.3015955', '0.1624874']
model name:
EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM1_WHHe__MO_292520929154_000
==== Building ASE atoms object with: ====
representative atom symbols = ['H']
representative atom coordinates = [[0.33333333 0.66666667 0.60828712]]
spacegroup = 194
cell = [[3.7459, 0, 0], [-1.87295, 3.2440445600361, 0], [0, 0, 10.1737]]
=========================================
Step Time Energy fmax
BFGS: 0 15:34:49 0.000322 0.005982
BFGS: 1 15:34:49 0.000321 0.005964
BFGS: 2 15:34:49 0.000039 0.001472
BFGS: 3 15:34:49 0.000011 0.000651
BFGS: 4 15:34:49 0.000002 0.000233
BFGS: 5 15:34:49 0.000001 0.000091
BFGS: 6 15:34:49 0.000000 0.000034
BFGS: 7 15:34:49 0.000000 0.000013
BFGS: 8 15:34:49 0.000000 0.000005
BFGS: 9 15:34:49 0.000000 0.000002
BFGS: 10 15:34:49 0.000000 0.000001
BFGS: 11 15:34:49 0.000000 0.000000
BFGS: 12 15:34:49 0.000000 0.000000
BFGS: 13 15:34:49 0.000000 0.000000
BFGS: 14 15:34:49 0.000000 0.000000
BFGS: 15 15:34:49 0.000000 0.000000
Minimization converged after 15 steps.
Maximum force component: 5.5808610767871796e-09 eV/Angstrom
Maximum stress component: 2.6718544081584135e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['H', 'H', 'H', 'H']
basis = [[0.33333333 0.66666667 0.60455641]
[0.66666666 0.33333334 0.10455641]
[0.66666666 0.33333334 0.39544359]
[0.33333333 0.66666667 0.89544359]]
cellpar = Cell([[3.745899999999987, -2.7356853518798716e-31, -1.1702020222132647e-39], [-1.8729499999999935, 3.2440445600361167, 7.426733874817014e-38], [1.3266366765591192e-37, -2.2734958750955454e-37, 10.312884492974506]])
forces = [[ 7.16673206e-42 1.23031191e-46 -5.58086108e-09]
[-7.17915050e-47 6.20675723e-42 -5.58086108e-09]
[ 7.17915050e-47 -6.20675723e-42 5.58086108e-09]
[-7.16673206e-42 -1.23031191e-46 5.58086108e-09]]
stress = [-1.78654098e-42 -1.78654098e-42 -2.67185441e-10 6.86937830e-43
2.35394031e-46 3.92244329e-58]
energy per atom = 1.8052644776436457e-13
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['H']
representative atom coordinates = [[0.33333333 0.66666667 0.6624874 ]]
spacegroup = 194
cell = [[3.2905, 0, 0], [-1.64525, 2.8496565911527, 0], [0, 0, 4.2829]]
=========================================
Step Time Energy fmax
BFGS: 0 15:34:50 4.390563 3.603266
BFGS: 1 15:34:50 3.685057 3.087085
BFGS: 2 15:34:50 3.074791 2.601786
BFGS: 3 15:34:51 2.555199 2.149211
BFGS: 4 15:34:51 2.121265 1.732031
BFGS: 5 15:34:51 1.767204 1.353645
BFGS: 6 15:34:51 1.486198 1.018054
BFGS: 7 15:34:51 1.270157 0.816978
BFGS: 8 15:34:51 1.109684 0.653445
BFGS: 9 15:34:51 0.994129 0.510333
BFGS: 10 15:34:51 0.911413 0.437740
BFGS: 11 15:34:51 0.848408 0.451597
BFGS: 12 15:34:51 0.795630 0.458284
BFGS: 13 15:34:51 0.750841 0.457010
BFGS: 14 15:34:51 0.712682 0.447644
BFGS: 15 15:34:51 0.680239 0.431010
BFGS: 16 15:34:51 0.652931 0.407339
BFGS: 17 15:34:51 0.631043 0.377891
BFGS: 18 15:34:51 0.613964 0.344581
BFGS: 19 15:34:51 0.600943 0.309686
BFGS: 20 15:34:51 0.590252 0.342584
BFGS: 21 15:34:51 0.570734 0.359916
BFGS: 22 15:34:51 0.542215 0.359429
BFGS: 23 15:34:51 0.508266 0.348438
BFGS: 24 15:34:51 0.471702 0.331872
BFGS: 25 15:34:51 0.434526 0.313002
BFGS: 26 15:34:51 0.397920 0.293832
BFGS: 27 15:34:51 0.362629 0.275635
BFGS: 28 15:34:51 0.328651 0.258450
BFGS: 29 15:34:51 0.296031 0.240945
BFGS: 30 15:34:51 0.265128 0.223430
BFGS: 31 15:34:51 0.236152 0.206187
BFGS: 32 15:34:51 0.209198 0.189397
BFGS: 33 15:34:51 0.184286 0.173176
BFGS: 34 15:34:51 0.161393 0.157601
BFGS: 35 15:34:51 0.140465 0.142721
BFGS: 36 15:34:51 0.121433 0.128571
BFGS: 37 15:34:51 0.104218 0.115172
BFGS: 38 15:34:51 0.088734 0.102536
BFGS: 39 15:34:51 0.074890 0.090673
BFGS: 40 15:34:51 0.062592 0.079584
BFGS: 41 15:34:51 0.051747 0.069268
BFGS: 42 15:34:51 0.042258 0.059722
BFGS: 43 15:34:51 0.034031 0.050940
BFGS: 44 15:34:51 0.026969 0.042911
BFGS: 45 15:34:51 0.020979 0.035625
BFGS: 46 15:34:51 0.015968 0.029070
BFGS: 47 15:34:51 0.011841 0.023231
BFGS: 48 15:34:51 0.008509 0.018256
BFGS: 49 15:34:51 0.005881 0.014614
BFGS: 50 15:34:51 0.003869 0.011353
BFGS: 51 15:34:51 0.002387 0.008484
BFGS: 52 15:34:51 0.001349 0.006017
BFGS: 53 15:34:51 0.000674 0.003961
BFGS: 54 15:34:51 0.000278 0.002324
BFGS: 55 15:34:51 0.000084 0.001115
BFGS: 56 15:34:51 0.000025 0.000503
BFGS: 57 15:34:51 0.000007 0.000218
BFGS: 58 15:34:51 0.000002 0.000080
BFGS: 59 15:34:51 0.000000 0.000031
BFGS: 60 15:34:51 0.000000 0.000012
BFGS: 61 15:34:51 0.000000 0.000005
BFGS: 62 15:34:51 0.000000 0.000002
BFGS: 63 15:34:51 0.000000 0.000001
BFGS: 64 15:34:51 0.000000 0.000000
BFGS: 65 15:34:51 0.000000 0.000000
BFGS: 66 15:34:51 0.000000 0.000000
BFGS: 67 15:34:51 0.000000 0.000000
BFGS: 68 15:34:51 0.000000 0.000000
Minimization converged after 68 steps.
Maximum force component: 2.8216401208944464e-09 eV/Angstrom
Maximum stress component: 2.91071181881979e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['H', 'H', 'H', 'H']
basis = [[0.33333333 0.66666667 0.46331093]
[0.66666666 0.33333334 0.96331093]
[0.66666666 0.33333334 0.53668907]
[0.33333333 0.66666667 0.03668907]]
cellpar = Cell([[5.116312624794681, 7.943419184123894e-17, -2.0582267713977832e-36], [-2.5581563123973403, 4.430856706775235, -1.034834773098433e-35], [6.883125347910758e-37, 6.955140431215076e-36, 7.130859895891235]])
forces = [[ 5.13211442e-36 -2.22227073e-36 -2.82164012e-09]
[-7.37741448e-36 1.66670305e-36 -2.82164012e-09]
[-6.41514303e-36 4.44454147e-36 2.82164012e-09]
[ 4.81135727e-36 -1.66670305e-36 2.82164012e-09]]
stress = [-2.91071182e-10 -2.91071182e-10 -1.82664250e-11 -2.18264118e-38
-3.43676856e-39 4.47478406e-26]
energy per atom = 5.05298120901919e-13
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1