element(s):
['C']
AFLOW prototype label:
A_oC16_65_mn
Parameter names:
['a', 'b/a', 'c/a', 'z1', 'y2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677']
Parameter values for parameter set 1:
['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012']
model name:
Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C']
representative atom coordinates = [[0.25 0.25 0.15709997]
[0. 0.85013575 0.6807677 ]]
spacegroup = 65
cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]]
=========================================
Step Time Energy fmax
BFGS: 0 15:40:38 -105.071311 5.566054
BFGS: 1 15:40:38 -106.358325 0.843200
BFGS: 2 15:40:38 -106.413647 0.757875
BFGS: 3 15:40:38 -106.431952 0.785799
BFGS: 4 15:40:38 -106.453120 0.744750
BFGS: 5 15:40:38 -106.481481 0.628868
BFGS: 6 15:40:38 -106.505473 0.498013
BFGS: 7 15:40:38 -106.526616 0.360750
BFGS: 8 15:40:38 -106.544507 0.253912
BFGS: 9 15:40:38 -106.557532 0.223632
BFGS: 10 15:40:38 -106.562970 0.181830
BFGS: 11 15:40:38 -106.563762 0.175493
BFGS: 12 15:40:38 -106.566174 0.151451
BFGS: 13 15:40:38 -106.568218 0.135332
BFGS: 14 15:40:38 -106.572998 0.160613
BFGS: 15 15:40:38 -106.576755 0.119465
BFGS: 16 15:40:38 -106.578735 0.069940
BFGS: 17 15:40:38 -106.579135 0.070078
BFGS: 18 15:40:38 -106.579253 0.065357
BFGS: 19 15:40:38 -106.579403 0.056391
BFGS: 20 15:40:38 -106.579692 0.035807
BFGS: 21 15:40:38 -106.579979 0.021144
BFGS: 22 15:40:38 -106.580115 0.008422
BFGS: 23 15:40:38 -106.580136 0.001739
BFGS: 24 15:40:38 -106.580137 0.000257
BFGS: 25 15:40:38 -106.580137 0.000011
BFGS: 26 15:40:38 -106.580137 0.000003
BFGS: 27 15:40:38 -106.580137 0.000001
BFGS: 28 15:40:38 -106.580137 0.000000
BFGS: 29 15:40:38 -106.580137 0.000000
Minimization converged after 29 steps.
Maximum force component: 2.50485717011187e-09 eV/Angstrom
Maximum stress component: 1.7986356392736393e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[0.25 0.25 0.16467568]
[0.75 0.75 0.16467568]
[0.75 0.25 0.83532432]
[0.25 0.75 0.83532432]
[0.75 0.75 0.83532432]
[0.25 0.25 0.83532432]
[0.25 0.75 0.16467568]
[0.75 0.25 0.16467568]
[1. 0.84411018 0.6834214 ]
[1. 0.15588982 0.6834214 ]
[1. 0.84411018 0.3165786 ]
[1. 0.15588982 0.3165786 ]
[0.5 0.34411018 0.6834214 ]
[0.5 0.65588982 0.6834214 ]
[0.5 0.34411018 0.3165786 ]
[0.5 0.65588982 0.3165786 ]]
cellpar = Cell([[4.8932903803925045, -1.5471933988498895e-36, 0.0], [2.7165870332005862e-36, 5.460532357271921, 0.0], [0.0, 0.0, 4.368326435125123]])
forces = [[-9.65031370e-31 6.73062578e-31 -2.24411288e-09]
[ 1.44754705e-30 2.15380025e-30 -2.24411288e-09]
[-2.41257842e-31 -5.72103191e-31 2.24411288e-09]
[ 1.93006274e-30 1.61535019e-30 2.24411288e-09]
[ 1.44754705e-30 -4.57695144e-67 2.24411288e-09]
[-1.26660367e-30 6.73062578e-32 2.24411288e-09]
[ 2.41257842e-30 -5.38450062e-31 -2.24411288e-09]
[-1.80943382e-30 -1.21151264e-30 -2.24411288e-09]
[ 1.20628921e-31 2.50485717e-09 8.59254455e-10]
[-1.24615368e-45 -2.50485717e-09 8.59254455e-10]
[ 2.41257842e-31 2.50485717e-09 -8.59254455e-10]
[ 6.03144606e-32 -2.50485717e-09 -8.59254455e-10]
[ 2.41257842e-31 2.50485717e-09 8.59254455e-10]
[ 6.03144606e-32 -2.50485717e-09 8.59254455e-10]
[-2.41257842e-31 2.50485717e-09 -8.59254455e-10]
[ 3.61886764e-31 -2.50485717e-09 -8.59254455e-10]]
stress = [-1.69696414e-10 1.69283762e-10 1.79863564e-10 0.00000000e+00
0.00000000e+00 -7.38081753e-33]
energy per atom = -6.661258558717541
===============================================
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C']
representative atom coordinates = [[0.25 0.25 0.10134088]
[0. 0.12560938 0.81864012]]
spacegroup = 65
cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]]
=========================================
Step Time Energy fmax
BFGS: 0 15:40:43 -107.521755 7.031968
BFGS: 1 15:40:43 -109.863484 1.604275
BFGS: 2 15:40:43 -110.028768 1.552498
BFGS: 3 15:40:43 -110.196569 1.417396
BFGS: 4 15:40:43 -110.274238 1.267198
BFGS: 5 15:40:43 -110.331005 1.127190
BFGS: 6 15:40:43 -110.385287 0.992656
BFGS: 7 15:40:43 -110.439386 0.857134
BFGS: 8 15:40:43 -110.492542 0.717919
BFGS: 9 15:40:43 -110.543147 0.573887
BFGS: 10 15:40:43 -110.589125 0.432213
BFGS: 11 15:40:43 -110.628038 0.357307
BFGS: 12 15:40:43 -110.657050 0.272774
BFGS: 13 15:40:43 -110.672515 0.174262
BFGS: 14 15:40:43 -110.674155 0.142761
BFGS: 15 15:40:43 -110.674940 0.132293
BFGS: 16 15:40:43 -110.676579 0.115205
BFGS: 17 15:40:43 -110.678231 0.099647
BFGS: 18 15:40:43 -110.681153 0.098963
BFGS: 19 15:40:43 -110.683774 0.068647
BFGS: 20 15:40:43 -110.685016 0.027976
BFGS: 21 15:40:43 -110.685225 0.020693
BFGS: 22 15:40:43 -110.685243 0.021416
BFGS: 23 15:40:43 -110.685254 0.021205
BFGS: 24 15:40:43 -110.685294 0.020453
BFGS: 25 15:40:43 -110.685386 0.019319
BFGS: 26 15:40:43 -110.685643 0.033871
BFGS: 27 15:40:43 -110.686267 0.057820
BFGS: 28 15:40:43 -110.686961 0.073670
BFGS: 29 15:40:43 -110.687731 0.085980
BFGS: 30 15:40:43 -110.688553 0.096611
BFGS: 31 15:40:43 -110.689408 0.106422
BFGS: 32 15:40:43 -110.690282 0.115825
BFGS: 33 15:40:43 -110.691169 0.124999
BFGS: 34 15:40:43 -110.692064 0.134024
BFGS: 35 15:40:43 -110.692964 0.142938
BFGS: 36 15:40:43 -110.693865 0.151759
BFGS: 37 15:40:43 -110.694765 0.160492
BFGS: 38 15:40:43 -110.695661 0.169132
BFGS: 39 15:40:43 -110.696550 0.177671
BFGS: 40 15:40:43 -110.697431 0.186087
BFGS: 41 15:40:43 -110.698306 0.194366
BFGS: 42 15:40:43 -110.699175 0.202550
BFGS: 43 15:40:43 -110.700036 0.210602
BFGS: 44 15:40:43 -110.700894 0.218516
BFGS: 45 15:40:43 -110.701747 0.226315
BFGS: 46 15:40:43 -110.702597 0.233948
BFGS: 47 15:40:43 -110.703443 0.241368
BFGS: 48 15:40:43 -110.704290 0.248536
BFGS: 49 15:40:43 -110.705141 0.255469
BFGS: 50 15:40:43 -110.706006 0.262116
BFGS: 51 15:40:43 -110.706882 0.268617
BFGS: 52 15:40:43 -110.707775 0.274852
BFGS: 53 15:40:43 -110.708690 0.280705
BFGS: 54 15:40:43 -110.709635 0.286207
BFGS: 55 15:40:43 -110.710610 0.291385
BFGS: 56 15:40:43 -110.711622 0.296146
BFGS: 57 15:40:43 -110.712680 0.300404
BFGS: 58 15:40:43 -110.713795 0.304065
BFGS: 59 15:40:43 -110.714978 0.307019
BFGS: 60 15:40:43 -110.716247 0.309135
BFGS: 61 15:40:43 -110.717617 0.310304
BFGS: 62 15:40:43 -110.719108 0.310383
BFGS: 63 15:40:43 -110.720735 0.309224
BFGS: 64 15:40:43 -110.722522 0.306615
BFGS: 65 15:40:43 -110.724494 0.302316
BFGS: 66 15:40:43 -110.726684 0.295989
BFGS: 67 15:40:43 -110.729128 0.287201
BFGS: 68 15:40:43 -110.731873 0.275357
BFGS: 69 15:40:43 -110.734946 0.259859
BFGS: 70 15:40:43 -110.738351 0.239913
BFGS: 71 15:40:44 -110.742121 0.213910
BFGS: 72 15:40:44 -110.746249 0.179164
BFGS: 73 15:40:44 -110.750649 0.129648
BFGS: 74 15:40:44 -110.754663 0.043142
BFGS: 75 15:40:44 -110.755245 0.011648
BFGS: 76 15:40:44 -110.755454 0.010377
BFGS: 77 15:40:44 -110.755543 0.005486
BFGS: 78 15:40:44 -110.755552 0.001687
BFGS: 79 15:40:44 -110.755552 0.000500
BFGS: 80 15:40:44 -110.755552 0.000113
BFGS: 81 15:40:44 -110.755552 0.000023
BFGS: 82 15:40:44 -110.755552 0.000005
BFGS: 83 15:40:44 -110.755552 0.000001
BFGS: 84 15:40:44 -110.755552 0.000000
BFGS: 85 15:40:44 -110.755552 0.000000
BFGS: 86 15:40:44 -110.755552 0.000000
Minimization converged after 86 steps.
Maximum force component: 2.934718815048509e-09 eV/Angstrom
Maximum stress component: 3.3156871839917784e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis = [[2.50000000e-01 2.50000000e-01 1.29218535e-01]
[7.50000000e-01 7.50000000e-01 1.29218535e-01]
[7.50000000e-01 2.50000000e-01 8.70781465e-01]
[2.50000000e-01 7.50000000e-01 8.70781465e-01]
[7.50000000e-01 7.50000000e-01 8.70781465e-01]
[2.50000000e-01 2.50000000e-01 8.70781465e-01]
[2.50000000e-01 7.50000000e-01 1.29218535e-01]
[7.50000000e-01 2.50000000e-01 1.29218535e-01]
[9.03851199e-17 1.36262227e-01 7.78480972e-01]
[9.03851199e-17 8.63737773e-01 7.78480972e-01]
[9.03851199e-17 1.36262227e-01 2.21519028e-01]
[9.03851199e-17 8.63737773e-01 2.21519028e-01]
[5.00000000e-01 6.36262227e-01 7.78480972e-01]
[5.00000000e-01 3.63737773e-01 7.78480972e-01]
[5.00000000e-01 6.36262227e-01 2.21519028e-01]
[5.00000000e-01 3.63737773e-01 2.21519028e-01]]
cellpar = Cell([[4.743220134967534, -2.3103542308886254e-36, 0.0], [-1.047678769212925e-36, 5.343434873461152, 0.0], [0.0, 0.0, 5.767958022266237]])
forces = [[-3.74174093e-30 1.82254813e-66 4.24370565e-10]
[ 6.08032901e-30 -2.96164071e-66 4.24370565e-10]
[-4.67717616e-31 5.26903359e-31 -4.24370565e-10]
[-9.35435232e-31 -5.26903359e-31 -4.24370565e-10]
[-1.87087046e-30 -1.05380672e-30 -4.24370565e-10]
[ 2.80630570e-30 5.26903359e-31 -4.24370565e-10]
[ 1.12252228e-29 -5.46764439e-66 4.24370565e-10]
[-5.14489378e-30 1.31725840e-31 4.24370565e-10]
[ 1.16929404e-30 2.93471882e-09 2.53582775e-09]
[-9.35435232e-31 -2.93471882e-09 2.53582775e-09]
[-5.75405646e-46 2.93471882e-09 -2.53582775e-09]
[ 5.75405646e-46 -2.93471882e-09 -2.53582775e-09]
[ 1.16929404e-30 2.93471882e-09 2.53582775e-09]
[-9.35435232e-31 -2.93471882e-09 2.53582775e-09]
[-5.75405646e-46 2.93471882e-09 -2.53582775e-09]
[ 5.75405646e-46 -2.93471882e-09 -2.53582775e-09]]
stress = [ 3.31568718e-10 -3.94800623e-11 2.09673076e-10 0.00000000e+00
0.00000000e+00 -3.89060056e-33]
energy per atom = -6.9222220124836955
===============================================
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