element(s):
['H']
AFLOW prototype label:
A_hP2_194_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
4
Parameter values for parameter set 0:
['4.651', '0.79916147']
Parameter values for parameter set 1:
['3.302', '1.6282556']
Parameter values for parameter set 2:
['3.446', '1.6268717']
Parameter values for parameter set 3:
['3.5577', '1.6337803']
model name:
MEAM_LAMMPS_ShimLeeFleury_2011_VH__MO_072444764353_002
==== Building ASE atoms object with: ====
representative atom symbols = ['H']
representative atom coordinates = [[0.33333333 0.66666667 0.25 ]]
spacegroup = 194
cell = [[4.651, 0, 0], [-2.3255, 4.0278841530014, 0], [0, 0, 3.7169]]
=========================================
Step Time Energy fmax
BFGS: 0 14:57:31 -0.006879 0.0128
BFGS: 1 14:57:31 -0.006886 0.0128
BFGS: 2 14:57:31 -0.009021 0.0166
BFGS: 3 14:57:31 -0.011787 0.0215
BFGS: 4 14:57:31 -0.015353 0.0276
BFGS: 5 14:57:31 -0.019930 0.0353
BFGS: 6 14:57:31 -0.025775 0.0450
BFGS: 7 14:57:31 -0.033189 0.0568
BFGS: 8 14:57:31 -0.042524 0.0712
BFGS: 9 14:57:31 -0.054175 0.0884
BFGS: 10 14:57:31 -0.068555 0.1084
BFGS: 11 14:57:31 -0.086067 0.1309
BFGS: 12 14:57:31 -0.107020 0.1550
BFGS: 13 14:57:31 -0.131516 0.1786
BFGS: 14 14:57:31 -0.159238 0.1978
BFGS: 15 14:57:31 -0.189124 0.2063
BFGS: 16 14:57:31 -0.218848 0.1930
BFGS: 17 14:57:31 -0.244012 0.1403
BFGS: 18 14:57:31 -0.256922 0.0206
BFGS: 19 14:57:31 -0.257070 0.0098
BFGS: 20 14:57:31 -0.257107 0.0006
BFGS: 21 14:57:31 -0.257107 0.0002
BFGS: 22 14:57:31 -0.257107 0.0002
BFGS: 23 14:57:31 -0.257107 0.0002
BFGS: 24 14:57:31 -0.257107 0.0004
BFGS: 25 14:57:31 -0.257107 0.0006
BFGS: 26 14:57:31 -0.257108 0.0008
BFGS: 27 14:57:31 -0.257108 0.0008
BFGS: 28 14:57:31 -0.257108 0.0004
BFGS: 29 14:57:31 -0.257108 0.0001
BFGS: 30 14:57:31 -0.257108 0.0000
BFGS: 31 14:57:31 -0.257108 0.0000
BFGS: 32 14:57:31 -0.257108 0.0000
BFGS: 33 14:57:31 -0.257108 0.0000
Minimization converged after 33 steps.
Maximum force component: 1.1505233243963496e-31 eV/Angstrom
Maximum stress component: 1.5175422844294537e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['H', 'H']
basis = [[0.33333333 0.66666667 0.25 ]
[0.66666666 0.33333334 0.75 ]]
cellpar = Cell([[2.6669011798813447, 1.9900836695470168e-16, -5.147661360226334e-37], [-1.3334505899406723, 2.309604171159936, -2.295489012070446e-37], [9.498707997134394e-37, -7.273207342148549e-37, 2.1775157036775923]])
forces = [[ 1.15052332e-31 -4.74467822e-32 -1.22042722e-68]
[-1.15052332e-31 4.74467822e-32 1.22042722e-68]]
stress = [ 1.37003178e-10 1.37003178e-10 1.51754228e-10 -5.66446302e-35
-9.67295271e-36 4.97276065e-27]
energy per atom = -0.12855416149202692
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['H']
representative atom coordinates = [[0.33333333 0.66666667 0.25 ]]
spacegroup = 194
cell = [[3.302, 0, 0], [-1.651, 2.8596158832962, 0], [0, 0, 5.3765]]
=========================================
Step Time Energy fmax
BFGS: 0 14:57:32 -0.008927 0.0157
BFGS: 1 14:57:32 -0.008938 0.0157
BFGS: 2 14:57:32 -0.011515 0.0199
BFGS: 3 14:57:32 -0.014758 0.0250
BFGS: 4 14:57:32 -0.018797 0.0311
BFGS: 5 14:57:32 -0.023768 0.0382
BFGS: 6 14:57:32 -0.029793 0.0461
BFGS: 7 14:57:32 -0.036952 0.0545
BFGS: 8 14:57:32 -0.045231 0.0625
BFGS: 9 14:57:32 -0.054443 0.0687
BFGS: 10 14:57:32 -0.064096 0.0704
BFGS: 11 14:57:32 -0.073186 0.0632
BFGS: 12 14:57:32 -0.079886 0.0403
BFGS: 13 14:57:32 -0.081081 0.0266
BFGS: 14 14:57:32 -0.081537 0.0148
BFGS: 15 14:57:32 -0.081562 0.0114
BFGS: 16 14:57:32 -0.081565 0.0109
BFGS: 17 14:57:32 -0.081579 0.0102
BFGS: 18 14:57:32 -0.081623 0.0139
BFGS: 19 14:57:32 -0.081892 0.0431
BFGS: 20 14:57:32 -0.083239 0.1203
BFGS: 21 14:57:32 -0.098795 0.5954
BFGS: 22 14:57:32 -0.153108 1.1689
BFGS: 23 14:57:32 -0.203483 0.5443
BFGS: 24 14:57:32 -0.219126 0.3493
BFGS: 25 14:57:32 -0.235376 0.2918
BFGS: 26 14:57:32 -0.247921 0.2003
BFGS: 27 14:57:32 -0.254850 0.0675
BFGS: 28 14:57:32 -0.255509 0.0179
BFGS: 29 14:57:32 -0.255556 0.0080
BFGS: 30 14:57:32 -0.255559 0.0082
BFGS: 31 14:57:32 -0.255631 0.0128
BFGS: 32 14:57:32 -0.255751 0.0237
BFGS: 33 14:57:32 -0.256128 0.0396
BFGS: 34 14:57:32 -0.256601 0.0390
BFGS: 35 14:57:32 -0.256962 0.0260
BFGS: 36 14:57:32 -0.228767 2.1975
BFGS: 37 14:57:32 -0.257048 0.0156
BFGS: 38 14:57:32 -0.257081 0.0093
BFGS: 39 14:57:32 -0.257101 0.0007
BFGS: 40 14:57:32 -0.257101 0.0009
BFGS: 41 14:57:32 -0.257101 0.0012
BFGS: 42 14:57:32 -0.257101 0.0017
BFGS: 43 14:57:32 -0.257102 0.0023
BFGS: 44 14:57:32 -0.257103 0.0030
BFGS: 45 14:57:32 -0.257105 0.0034
BFGS: 46 14:57:32 -0.257107 0.0026
BFGS: 47 14:57:32 -0.257108 0.0010
BFGS: 48 14:57:32 -0.257108 0.0001
BFGS: 49 14:57:32 -0.257108 0.0000
BFGS: 50 14:57:32 -0.257108 0.0000
BFGS: 51 14:57:32 -0.257108 0.0000
BFGS: 52 14:57:32 -0.257108 0.0000
Minimization converged after 52 steps.
Maximum force component: 6.57441899448585e-32 eV/Angstrom
Maximum stress component: 6.476352741171867e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['H', 'H']
basis = [[0.33333333 0.66666667 0.25 ]
[0.66666666 0.33333334 0.75 ]]
cellpar = Cell([[2.666901179043795, -8.556345301622561e-18, 1.3289658532359113e-36], [-1.3334505895218975, 2.3096041704345986, 3.979302093435647e-35], [2.6049322188321836e-36, 1.2539352169928732e-35, 2.177515701363699]])
forces = [[-6.57441899e-32 3.79574258e-32 6.32141444e-67]
[ 6.57441899e-32 -3.79574258e-32 -6.32141444e-67]]
stress = [-6.47635274e-11 -6.47635274e-11 -5.27979007e-11 2.24663773e-33
3.53753700e-34 -1.36194193e-26]
energy per atom = -0.12855416149202725
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['H']
representative atom coordinates = [[0.33333333 0.66666667 0.25 ]]
spacegroup = 194
cell = [[3.446, 0, 0], [-1.723, 2.9843235414412, 0], [0, 0, 5.6062]]
=========================================
Step Time Energy fmax
BFGS: 0 14:57:33 -0.005657 0.0107
BFGS: 1 14:57:33 -0.005661 0.0107
BFGS: 2 14:57:33 -0.007426 0.0139
BFGS: 3 14:57:33 -0.009695 0.0179
BFGS: 4 14:57:33 -0.012593 0.0228
BFGS: 5 14:57:33 -0.016259 0.0289
BFGS: 6 14:57:33 -0.020843 0.0361
BFGS: 7 14:57:33 -0.026493 0.0444
BFGS: 8 14:57:33 -0.033329 0.0536
BFGS: 9 14:57:33 -0.041399 0.0630
BFGS: 10 14:57:33 -0.050596 0.0713
BFGS: 11 14:57:33 -0.060536 0.0760
BFGS: 12 14:57:33 -0.070353 0.0731
BFGS: 13 14:57:33 -0.078376 0.0556
BFGS: 14 14:57:33 -0.081646 0.0126
BFGS: 15 14:57:33 -0.081665 0.0176
BFGS: 16 14:57:33 -0.081673 0.0171
BFGS: 17 14:57:33 -0.081730 0.0158
BFGS: 18 14:57:33 -0.081911 0.0277
BFGS: 19 14:57:33 -0.082890 0.0884
BFGS: 20 14:57:33 -0.097333 0.5268
BFGS: 21 14:57:33 -0.155174 1.0488
BFGS: 22 14:57:33 -0.195337 0.4324
BFGS: 23 14:57:33 -0.213656 0.3741
BFGS: 24 14:57:33 -0.233604 0.3128
BFGS: 25 14:57:33 -0.248643 0.1995
BFGS: 26 14:57:33 -0.255143 0.0166
BFGS: 27 14:57:33 -0.255168 0.0094
BFGS: 28 14:57:33 -0.255176 0.0088
BFGS: 29 14:57:33 -0.255326 0.0206
BFGS: 30 14:57:33 -0.255552 0.0369
BFGS: 31 14:57:33 -0.255947 0.0529
BFGS: 32 14:57:33 -0.256349 0.0518
BFGS: 33 14:57:33 -0.256883 0.0299
BFGS: 34 14:57:33 -0.257087 0.0039
BFGS: 35 14:57:33 -0.257107 0.0014
BFGS: 36 14:57:33 -0.257108 0.0001
BFGS: 37 14:57:33 -0.257108 0.0000
BFGS: 38 14:57:33 -0.257108 0.0000
BFGS: 39 14:57:33 -0.257108 0.0000
BFGS: 40 14:57:33 -0.257108 0.0000
Minimization converged after 40 steps.
Maximum force component: 1.5340311002560956e-31 eV/Angstrom
Maximum stress component: 9.012728759206434e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['H', 'H']
basis = [[0.33333333 0.66666667 0.25 ]
[0.66666666 0.33333334 0.75 ]]
cellpar = Cell([[2.6669011817258204, -1.0845625494984208e-17, -1.1593536968092853e-35], [-1.3334505908629102, 2.3096041727572993, -1.5571410349460946e-36], [-1.8649092232193674e-35, -2.546063325406752e-35, 2.177515698217073]])
forces = [[ 1.53403110e-31 -1.13872277e-31 -3.04297356e-67]
[-1.53403110e-31 1.13872277e-31 3.04297356e-67]]
stress = [ 6.16614467e-12 6.16614467e-12 9.01272876e-12 -5.21198043e-47
3.90181825e-47 1.43376844e-27]
energy per atom = -0.12855416149202709
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['H']
representative atom coordinates = [[0.33333333 0.66666667 0.25 ]]
spacegroup = 194
cell = [[3.5577, 0, 0], [-1.77885, 3.0810585790439, 0], [0, 0, 5.8125]]
=========================================
Step Time Energy fmax
BFGS: 0 14:57:34 -0.003864 0.0076
BFGS: 1 14:57:34 -0.003867 0.0076
BFGS: 2 14:57:34 -0.005173 0.0100
BFGS: 3 14:57:34 -0.006890 0.0131
BFGS: 4 14:57:34 -0.009133 0.0171
BFGS: 5 14:57:34 -0.012039 0.0220
BFGS: 6 14:57:34 -0.015767 0.0281
BFGS: 7 14:57:34 -0.020490 0.0354
BFGS: 8 14:57:34 -0.026383 0.0437
BFGS: 9 14:57:34 -0.033586 0.0529
BFGS: 10 14:57:34 -0.042153 0.0619
BFGS: 11 14:57:34 -0.051942 0.0690
BFGS: 12 14:57:34 -0.062450 0.0711
BFGS: 13 14:57:34 -0.072526 0.0624
BFGS: 14 14:57:34 -0.079916 0.0336
BFGS: 15 14:57:34 -0.080531 0.0347
BFGS: 16 14:57:34 -0.081428 0.0069
BFGS: 17 14:57:34 -0.081466 0.0020
BFGS: 18 14:57:34 -0.081467 0.0026
BFGS: 19 14:57:34 -0.081467 0.0027
BFGS: 20 14:57:34 -0.081505 0.0193
BFGS: 21 14:57:34 -0.081544 0.0616
BFGS: 22 14:57:34 -0.081691 0.0207
BFGS: 23 14:57:34 -0.081777 0.0350
BFGS: 24 14:57:34 -0.081873 0.0511
BFGS: 25 14:57:34 -0.082409 0.1433
BFGS: 26 14:57:34 -0.082945 0.2777
BFGS: 27 14:57:34 -0.085079 0.4768
BFGS: 28 14:57:34 -0.100503 0.6936
BFGS: 29 14:57:34 -0.125283 0.7809
BFGS: 30 14:57:34 -0.130374 0.6673
BFGS: 31 14:57:34 -0.141304 0.6992
BFGS: 32 14:57:34 -0.154131 0.6361
BFGS: 33 14:57:34 -0.184775 0.4574
BFGS: 34 14:57:34 -0.204594 0.3294
BFGS: 35 14:57:34 -0.218478 0.2335
BFGS: 36 14:57:34 -0.228236 0.1618
BFGS: 37 14:57:34 -0.234957 0.1097
BFGS: 38 14:57:34 -0.239476 0.0729
BFGS: 39 14:57:34 -0.242456 0.0478
BFGS: 40 14:57:34 -0.244394 0.0309
BFGS: 41 14:57:34 -0.245641 0.0198
BFGS: 42 14:57:34 -0.246437 0.0126
BFGS: 43 14:57:34 -0.246940 0.0079
BFGS: 44 14:57:34 -0.247256 0.0050
BFGS: 45 14:57:34 -0.247453 0.0031
BFGS: 46 14:57:34 -0.247576 0.0019
BFGS: 47 14:57:34 -0.247652 0.0012
BFGS: 48 14:57:34 -0.247699 0.0007
BFGS: 49 14:57:34 -0.247728 0.0004
BFGS: 50 14:57:34 -0.247746 0.0003
BFGS: 51 14:57:34 -0.247756 0.0002
BFGS: 52 14:57:34 -0.247763 0.0001
BFGS: 53 14:57:34 -0.247767 0.0001
BFGS: 54 14:57:34 -0.247771 0.0001
BFGS: 55 14:57:34 -0.247774 0.0000
BFGS: 56 14:57:34 -0.247774 0.0000
BFGS: 57 14:57:34 -0.247774 0.0000
Minimization converged after 57 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.3428108409644266e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['H', 'H']
basis = [[0.33333333 0.66666667 0.25 ]
[0.66666666 0.33333334 0.75 ]]
cellpar = Cell([[1.8903507101561858, 2.0308261766522648e-17, 7.749918033371382e-32], [-0.9451753550780929, 1.6370917370572111, 1.5500013843770738e-31], [3.1454030184925085e-31, 9.079962278865066e-31, 7.767495865807239]])
forces = [[0. 0. 0.]
[0. 0. 0.]]
stress = [-1.34281084e-12 -1.34281084e-12 8.90920694e-60 1.54619525e-43
5.43763569e-44 -4.30562507e-28]
energy per atom = -0.1238867878427794
===============================================
Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 3