element(s):
['C', 'Mn']
AFLOW prototype label:
AB3_oP16_62_c_cd
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['4.9431', '1.3488297', '0.89862637', '0.37845848', '0.56712778', '0.029672433', '0.33831967', '0.81496354', '0.93566727', '0.1567848']
Parameter values for parameter set 1:
['5.636', '1.3743967', '0.90780696', '0.36751887', '0.55844258', '0.056055676', '0.31365719', '0.83073414', '0.92782292', '0.17830425']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'Mn', 'Mn']
representative atom coordinates = [[0.37845848 0.25 0.56712778]
[0.02967243 0.25 0.33831967]
[0.81496354 0.93566727 0.1567848 ]]
spacegroup = 62
cell = [[4.9431, 0, 0], [0, 6.6674, 0], [0, 0, 4.442]]
=========================================
Step Time Energy fmax
BFGS: 0 15:45:49 -104.632818 19.062858
BFGS: 1 15:45:50 -109.791668 17.113284
BFGS: 2 15:45:50 -112.581551 15.250996
BFGS: 3 15:45:50 -114.564593 13.816657
BFGS: 4 15:45:50 -116.246103 12.637500
BFGS: 5 15:45:50 -117.713378 11.650156
BFGS: 6 15:45:50 -118.968215 10.492471
BFGS: 7 15:45:50 -120.120008 9.687006
BFGS: 8 15:45:50 -121.110531 8.728653
BFGS: 9 15:45:50 -121.996386 7.937120
BFGS: 10 15:45:50 -122.769950 7.151798
BFGS: 11 15:45:50 -123.448406 6.430832
BFGS: 12 15:45:51 -124.038538 5.749378
BFGS: 13 15:45:51 -124.549191 5.116263
BFGS: 14 15:45:51 -124.987631 4.519965
BFGS: 15 15:45:51 -125.360582 3.960043
BFGS: 16 15:45:51 -125.674658 3.438100
BFGS: 17 15:45:51 -125.934756 2.946630
BFGS: 18 15:45:51 -126.146076 2.486559
BFGS: 19 15:45:51 -126.313795 2.056685
BFGS: 20 15:45:51 -126.442827 1.656555
BFGS: 21 15:45:51 -126.538079 1.286457
BFGS: 22 15:45:51 -126.604451 0.946542
BFGS: 23 15:45:51 -126.647236 0.638743
BFGS: 24 15:45:51 -126.672604 0.548927
BFGS: 25 15:45:51 -126.688593 0.685779
BFGS: 26 15:45:51 -126.704770 0.754767
BFGS: 27 15:45:51 -126.725364 0.764342
BFGS: 28 15:45:51 -126.750346 0.717673
BFGS: 29 15:45:51 -126.778320 0.636882
BFGS: 30 15:45:51 -126.805757 0.572701
BFGS: 31 15:45:51 -126.828030 0.469073
BFGS: 32 15:45:51 -126.842976 0.330739
BFGS: 33 15:45:51 -126.848209 0.170786
BFGS: 34 15:45:52 -126.849120 0.136390
BFGS: 35 15:45:52 -126.851001 0.117360
BFGS: 36 15:45:52 -126.851923 0.104956
BFGS: 37 15:45:52 -126.853925 0.071651
BFGS: 38 15:45:52 -126.854613 0.027045
BFGS: 39 15:45:52 -126.854776 0.010188
BFGS: 40 15:45:52 -126.854794 0.005712
BFGS: 41 15:45:52 -126.854800 0.002193
BFGS: 42 15:45:52 -126.854802 0.000769
BFGS: 43 15:45:52 -126.854802 0.000394
BFGS: 44 15:45:52 -126.854802 0.000303
BFGS: 45 15:45:53 -126.854802 0.000196
BFGS: 46 15:45:53 -126.854802 0.000083
BFGS: 47 15:45:53 -126.854802 0.000047
BFGS: 48 15:45:53 -126.854802 0.000018
BFGS: 49 15:45:53 -126.854802 0.000004
BFGS: 50 15:45:53 -126.854802 0.000001
BFGS: 51 15:45:53 -126.854802 0.000000
BFGS: 52 15:45:53 -126.854802 0.000000
BFGS: 53 15:45:53 -126.854802 0.000000
BFGS: 54 15:45:53 -126.854802 0.000000
BFGS: 55 15:45:53 -126.854802 0.000000
Minimization converged after 55 steps.
Maximum force component: 4.739366824589119e-09 eV/Angstrom
Maximum stress component: 9.674526541154327e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn']
basis = [[0.38093242 0.25 0.55930432]
[0.11906758 0.75 0.05930432]
[0.61906758 0.75 0.44069568]
[0.88093242 0.25 0.94069568]
[0.02920799 0.25 0.36750726]
[0.47079201 0.75 0.86750726]
[0.97079201 0.75 0.63249274]
[0.52920799 0.25 0.13249274]
[0.81805853 0.94042523 0.15271854]
[0.68194147 0.05957477 0.65271854]
[0.18194147 0.44042523 0.84728146]
[0.31805853 0.55957477 0.34728146]
[0.18194147 0.05957477 0.84728146]
[0.31805853 0.94042523 0.34728146]
[0.81805853 0.55957477 0.15271854]
[0.68194147 0.44042523 0.65271854]]
cellpar = Cell([[5.442733548906635, 5.077818902212499e-36, 0.0], [5.2931798833902876e-37, 6.770441254431247, 0.0], [0.0, 0.0, 4.6236759318600305]])
forces = [[-3.61252443e-09 -3.37031836e-45 -4.73936682e-09]
[ 3.61252443e-09 3.37031836e-45 -4.73936682e-09]
[ 3.61252443e-09 1.33523410e-30 4.73936682e-09]
[-3.61252443e-09 -5.00712789e-31 4.73936682e-09]
[ 2.25401754e-09 -6.67617052e-31 -1.18779642e-09]
[-2.25401754e-09 -1.33523410e-30 -1.18779642e-09]
[-2.25401754e-09 -2.67046821e-30 1.18779642e-09]
[ 2.25401754e-09 -3.67189379e-30 1.18779642e-09]
[ 6.40268402e-10 3.12522324e-09 -1.70584320e-09]
[-6.40268402e-10 -3.12522324e-09 -1.70584320e-09]
[-6.40268402e-10 3.12522324e-09 1.70584320e-09]
[ 6.40268402e-10 -3.12522324e-09 1.70584320e-09]
[-6.40268402e-10 -3.12522324e-09 1.70584320e-09]
[ 6.40268402e-10 3.12522324e-09 1.70584320e-09]
[ 6.40268402e-10 -3.12522324e-09 -1.70584320e-09]
[-6.40268402e-10 3.12522324e-09 -1.70584320e-09]]
stress = [ 6.42455352e-11 -9.67452654e-11 2.74047579e-11 0.00000000e+00
0.00000000e+00 6.68985042e-34]
energy per atom = -7.928425136305552
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'Mn', 'Mn']
representative atom coordinates = [[0.36751887 0.25 0.55844258]
[0.05605568 0.25 0.31365719]
[0.83073414 0.92782292 0.17830425]]
spacegroup = 62
cell = [[5.636, 0, 0], [0, 7.7461, 0], [0, 0, 5.1164]]
=========================================
Step Time Energy fmax
BFGS: 0 15:45:55 -106.059250 6.905877
BFGS: 1 15:45:55 -107.135598 6.724673
BFGS: 2 15:45:55 -108.139276 6.562978
BFGS: 3 15:45:56 -109.107389 6.426096
BFGS: 4 15:45:56 -110.050540 6.304978
BFGS: 5 15:45:56 -110.973890 6.193003
BFGS: 6 15:45:56 -111.879782 6.086190
BFGS: 7 15:45:56 -112.769151 5.981968
BFGS: 8 15:45:56 -113.642570 5.883319
BFGS: 9 15:45:56 -114.500475 5.780337
BFGS: 10 15:45:56 -115.343377 5.669179
BFGS: 11 15:45:56 -116.170309 5.551160
BFGS: 12 15:45:56 -116.981734 5.424066
BFGS: 13 15:45:56 -117.777269 5.289161
BFGS: 14 15:45:57 -118.556544 5.144842
BFGS: 15 15:45:57 -119.317159 4.984128
BFGS: 16 15:45:57 -120.057858 4.824790
BFGS: 17 15:45:57 -120.775719 4.666794
BFGS: 18 15:45:57 -121.466344 4.491512
BFGS: 19 15:45:58 -122.126613 4.304504
BFGS: 20 15:45:58 -122.752208 4.108187
BFGS: 21 15:45:58 -123.338350 3.903890
BFGS: 22 15:45:58 -123.879976 3.688123
BFGS: 23 15:45:58 -124.372328 3.460134
BFGS: 24 15:45:58 -124.811449 3.224294
BFGS: 25 15:45:58 -125.194613 2.973489
BFGS: 26 15:45:59 -125.520676 2.707770
BFGS: 27 15:45:59 -125.790974 2.439779
BFGS: 28 15:45:59 -126.008013 2.149735
BFGS: 29 15:45:59 -126.176296 1.849509
BFGS: 30 15:45:59 -126.301635 1.539916
BFGS: 31 15:45:59 -126.391345 1.228705
BFGS: 32 15:45:59 -126.453738 0.920801
BFGS: 33 15:45:59 -126.498045 0.968438
BFGS: 34 15:45:59 -126.533402 1.158439
BFGS: 35 15:46:00 -126.567580 1.281418
BFGS: 36 15:46:00 -126.604874 1.334002
BFGS: 37 15:46:00 -126.646477 1.312456
BFGS: 38 15:46:00 -126.688939 1.221820
BFGS: 39 15:46:00 -126.727190 1.078865
BFGS: 40 15:46:00 -126.761359 0.902602
BFGS: 41 15:46:00 -126.790534 0.696337
BFGS: 42 15:46:00 -126.813847 0.477154
BFGS: 43 15:46:00 -126.830208 0.305980
BFGS: 44 15:46:01 -126.838982 0.322189
BFGS: 45 15:46:01 -126.842136 0.331395
BFGS: 46 15:46:01 -126.846083 0.283604
BFGS: 47 15:46:01 -126.849410 0.163729
BFGS: 48 15:46:01 -126.851259 0.108435
BFGS: 49 15:46:01 -126.853389 0.083960
BFGS: 50 15:46:01 -126.854443 0.047903
BFGS: 51 15:46:01 -126.854743 0.016465
BFGS: 52 15:46:01 -126.854784 0.006732
BFGS: 53 15:46:01 -126.854794 0.004701
BFGS: 54 15:46:01 -126.854799 0.005021
BFGS: 55 15:46:01 -126.854801 0.002904
BFGS: 56 15:46:01 -126.854802 0.000809
BFGS: 57 15:46:01 -126.854802 0.000195
BFGS: 58 15:46:01 -126.854802 0.000058
BFGS: 59 15:46:01 -126.854802 0.000009
BFGS: 60 15:46:01 -126.854802 0.000002
BFGS: 61 15:46:01 -126.854802 0.000001
BFGS: 62 15:46:01 -126.854802 0.000000
BFGS: 63 15:46:01 -126.854802 0.000000
BFGS: 64 15:46:01 -126.854802 0.000000
BFGS: 65 15:46:01 -126.854802 0.000000
BFGS: 66 15:46:01 -126.854802 0.000000
BFGS: 67 15:46:01 -126.854802 0.000000
BFGS: 68 15:46:01 -126.854802 0.000000
Minimization converged after 68 steps.
Maximum force component: 6.646822843861534e-09 eV/Angstrom
Maximum stress component: 9.49327890043044e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn']
basis = [[0.38093242 0.25 0.55930432]
[0.11906758 0.75 0.05930432]
[0.61906758 0.75 0.44069568]
[0.88093242 0.25 0.94069568]
[0.02920799 0.25 0.36750726]
[0.47079201 0.75 0.86750726]
[0.97079201 0.75 0.63249274]
[0.52920799 0.25 0.13249274]
[0.81805853 0.94042523 0.15271854]
[0.68194147 0.05957477 0.65271854]
[0.18194147 0.44042523 0.84728146]
[0.31805853 0.55957477 0.34728146]
[0.18194147 0.05957477 0.84728146]
[0.31805853 0.94042523 0.34728146]
[0.81805853 0.55957477 0.15271854]
[0.68194147 0.44042523 0.65271854]]
cellpar = Cell([[5.442733548923765, -2.5627292732587577e-36, 0.0], [-6.637765200569054e-36, 6.770441254328635, 0.0], [0.0, 0.0, 4.6236759318597]])
forces = [[-6.64682284e-09 -3.33808526e-31 -3.11716768e-09]
[ 6.64682284e-09 2.67046821e-30 -3.11716768e-09]
[ 6.64682284e-09 2.67046821e-30 3.11716768e-09]
[-6.64682284e-09 -2.67046821e-30 3.11716768e-09]
[-3.14948994e-09 2.67046821e-30 -3.44008079e-09]
[ 3.14948994e-09 -1.33523410e-30 -3.44008079e-09]
[ 3.14948994e-09 2.33665968e-30 3.44008079e-09]
[-3.14948994e-09 5.34093642e-30 3.44008079e-09]
[ 2.32308251e-09 -1.49510700e-09 -3.71519917e-10]
[-2.32308251e-09 1.49510700e-09 -3.71519917e-10]
[-2.32308251e-09 -1.49510700e-09 3.71519917e-10]
[ 2.32308251e-09 1.49510700e-09 3.71519917e-10]
[-2.32308251e-09 1.49510700e-09 3.71519917e-10]
[ 2.32308251e-09 -1.49510700e-09 3.71519917e-10]
[ 2.32308251e-09 1.49510700e-09 -3.71519917e-10]
[-2.32308251e-09 -1.49510700e-09 -3.71519917e-10]]
stress = [-8.98844987e-12 -9.49327890e-11 2.46427029e-11 0.00000000e+00
0.00000000e+00 -1.07037607e-32]
energy per atom = -7.92842513630541
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0