element(s):
['Mn', 'Pd']
AFLOW prototype label:
AB2_oP12_62_c_2c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.5145', '0.75636957', '1.4841599', '0.83486098', '0.90227726', '0.84324685', '0.57310485', '0.92746801', '0.23477875']
model name:
EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Mn', 'Pd', 'Pd']
representative atom coordinates = [[0.83486098 0.25 0.90227726]
[0.84324685 0.25 0.57310485]
[0.92746801 0.25 0.23477875]]
spacegroup = 62
cell = [[5.5145, 0, 0], [0, 4.171, 0], [0, 0, 8.1844]]
=========================================
Step Time Energy fmax
BFGS: 0 16:40:49 -46.357288 4.052841
BFGS: 1 16:40:49 -46.949750 3.700881
BFGS: 2 16:40:50 -47.515102 3.333039
BFGS: 3 16:40:50 -48.058159 2.958422
BFGS: 4 16:40:50 -48.583778 2.585915
BFGS: 5 16:40:50 -49.095751 2.221850
BFGS: 6 16:40:50 -49.596065 2.018236
BFGS: 7 16:40:50 -50.084391 2.056943
BFGS: 8 16:40:50 -50.558206 2.070906
BFGS: 9 16:40:50 -51.013741 2.050159
BFGS: 10 16:40:50 -51.446838 1.988275
BFGS: 11 16:40:50 -51.854031 1.883905
BFGS: 12 16:40:50 -52.233800 1.739363
BFGS: 13 16:40:51 -52.587127 1.632441
BFGS: 14 16:40:51 -52.918196 1.976435
BFGS: 15 16:40:51 -53.233474 2.285284
BFGS: 16 16:40:51 -53.542004 2.541802
BFGS: 17 16:40:51 -53.853330 2.734969
BFGS: 18 16:40:51 -54.177964 2.849841
BFGS: 19 16:40:51 -54.525085 2.861419
BFGS: 20 16:40:51 -54.848725 2.750077
BFGS: 21 16:40:51 -55.160328 2.519982
BFGS: 22 16:40:51 -55.464106 2.180960
BFGS: 23 16:40:51 -55.759010 2.042099
BFGS: 24 16:40:51 -56.038892 1.870604
BFGS: 25 16:40:52 -56.291154 1.588493
BFGS: 26 16:40:52 -56.497103 1.222611
BFGS: 27 16:40:52 -56.641489 0.846155
BFGS: 28 16:40:52 -56.735511 0.744863
BFGS: 29 16:40:52 -56.810039 0.919832
BFGS: 30 16:40:52 -56.876639 1.020526
BFGS: 31 16:40:52 -56.932899 1.078041
BFGS: 32 16:40:52 -56.979599 1.091352
BFGS: 33 16:40:52 -57.037008 1.039738
BFGS: 34 16:40:52 -57.109939 0.944795
BFGS: 35 16:40:53 -57.176210 0.831488
BFGS: 36 16:40:53 -57.232889 0.707191
BFGS: 37 16:40:53 -57.280537 0.693926
BFGS: 38 16:40:53 -57.320807 0.711545
BFGS: 39 16:40:53 -57.355539 0.695049
BFGS: 40 16:40:53 -57.386526 0.642938
BFGS: 41 16:40:53 -57.415194 0.552750
BFGS: 42 16:40:53 -57.442160 0.421132
BFGS: 43 16:40:53 -57.466393 0.233645
BFGS: 44 16:40:53 -57.478244 0.177116
BFGS: 45 16:40:54 -57.486121 0.151873
BFGS: 46 16:40:54 -57.488939 0.107253
BFGS: 47 16:40:54 -57.491384 0.117532
BFGS: 48 16:40:54 -57.494415 0.139174
BFGS: 49 16:40:54 -57.497223 0.141917
BFGS: 50 16:40:54 -57.499513 0.156915
BFGS: 51 16:40:54 -57.501456 0.157946
BFGS: 52 16:40:54 -57.503167 0.118765
BFGS: 53 16:40:54 -57.504880 0.120411
BFGS: 54 16:40:54 -57.506982 0.110630
BFGS: 55 16:40:55 -57.509384 0.081607
BFGS: 56 16:40:55 -57.511510 0.091738
BFGS: 57 16:40:55 -57.513008 0.093230
BFGS: 58 16:40:55 -57.513984 0.075368
BFGS: 59 16:40:55 -57.514670 0.052049
BFGS: 60 16:40:55 -57.515225 0.052250
BFGS: 61 16:40:55 -57.515593 0.042517
BFGS: 62 16:40:55 -57.515794 0.042541
BFGS: 63 16:40:55 -57.515908 0.033722
BFGS: 64 16:40:55 -57.515977 0.018710
BFGS: 65 16:40:55 -57.516007 0.005556
BFGS: 66 16:40:56 -57.516013 0.001784
BFGS: 67 16:40:56 -57.516014 0.000572
BFGS: 68 16:40:56 -57.516014 0.000141
BFGS: 69 16:40:56 -57.516014 0.000015
BFGS: 70 16:40:56 -57.516014 0.000004
BFGS: 71 16:40:56 -57.516014 0.000001
BFGS: 72 16:40:56 -57.516014 0.000000
BFGS: 73 16:40:56 -57.516014 0.000000
BFGS: 74 16:40:56 -57.516014 0.000000
Minimization converged after 74 steps.
Maximum force component: 2.477075046281388e-09 eV/Angstrom
Maximum stress component: 1.6238703723097104e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd']
basis = [[0.92607744 0.25 0.98457597]
[0.57392256 0.75 0.48457597]
[0.07392256 0.75 0.01542403]
[0.42607744 0.25 0.51542403]
[0.9017856 0.25 0.5918871 ]
[0.5982144 0.75 0.0918871 ]
[0.0982144 0.75 0.4081129 ]
[0.4017856 0.25 0.9081129 ]
[0.76734394 0.25 0.29426837]
[0.73265606 0.75 0.79426837]
[0.23265606 0.75 0.70573163]
[0.26734394 0.25 0.20573163]]
cellpar = Cell([[5.1273302230684985, 4.0731177371355913e-36, 0.0], [-1.0898011665226505e-36, 3.9472512599221155, 0.0], [0.0, 0.0, 8.607761115018665]])
forces = [[ 1.60243328e-09 7.78458051e-31 -1.20914701e-09]
[-1.60243328e-09 -1.27296256e-45 -1.20914701e-09]
[-1.60243328e-09 -7.78458051e-31 1.20914701e-09]
[ 1.60243328e-09 1.27296256e-45 1.20914701e-09]
[-2.45549030e-09 -1.95062550e-45 2.47707505e-09]
[ 2.45549030e-09 1.95062550e-45 2.47707505e-09]
[ 2.45549030e-09 1.95062550e-45 -2.47707505e-09]
[-2.45549030e-09 -1.95062550e-45 -2.47707505e-09]
[-1.15623633e-09 -7.78458051e-31 -1.09730621e-09]
[ 1.15623633e-09 9.18506607e-46 -1.09730621e-09]
[ 1.15623633e-09 7.78458051e-31 1.09730621e-09]
[-1.15623633e-09 1.55691610e-30 1.09730621e-09]]
stress = [-1.15941800e-10 -1.23927313e-10 -1.62387037e-10 0.00000000e+00
0.00000000e+00 -1.17324415e-47]
energy per atom = -4.7903058375935474
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0