element(s):
['Ca', 'O', 'Si']
AFLOW prototype label:
AB3C_tI20_140_b_ah_c
Parameter names:
['a', 'c/a', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0809', '1.4329351', '0.77677747']
model name:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Ca', 'O', 'O', 'Si']
representative atom coordinates = [[0. 0.5 0.25 ]
[0. 0. 0.25 ]
[0.77677747 0.27677747 0. ]
[0. 0. 0. ]]
spacegroup = 140
cell = [[5.0809, 0, 0], [0, 5.0809, 0], [0, 0, 7.2806]]
=========================================
Step Time Energy fmax
BFGS: 0 16:32:22 -97.950687 6.689153
BFGS: 1 16:32:22 -99.033322 6.511028
BFGS: 2 16:32:22 -100.116145 6.337996
BFGS: 3 16:32:22 -101.198021 6.191287
BFGS: 4 16:32:22 -102.281208 6.088687
BFGS: 5 16:32:22 -103.368176 5.959075
BFGS: 6 16:32:22 -104.464054 5.832884
BFGS: 7 16:32:22 -105.565582 5.709848
BFGS: 8 16:32:22 -106.673839 5.590228
BFGS: 9 16:32:22 -107.789716 5.474886
BFGS: 10 16:32:22 -108.914105 5.365179
BFGS: 11 16:32:22 -110.046021 5.262659
BFGS: 12 16:32:22 -111.191941 5.169022
BFGS: 13 16:32:22 -112.358418 5.085510
BFGS: 14 16:32:22 -113.552637 5.012660
BFGS: 15 16:32:22 -114.782475 4.950109
BFGS: 16 16:32:22 -116.056405 4.896470
BFGS: 17 16:32:22 -117.383425 4.849304
BFGS: 18 16:32:22 -118.753087 4.805784
BFGS: 19 16:32:23 -120.166907 4.761763
BFGS: 20 16:32:23 -121.631120 4.795599
BFGS: 21 16:32:23 -123.147772 4.808631
BFGS: 22 16:32:23 -124.946165 6.837094
BFGS: 23 16:32:23 -126.716656 0.786145
BFGS: 24 16:32:23 -126.731593 0.665517
BFGS: 25 16:32:23 -126.743766 0.820728
BFGS: 26 16:32:23 -126.811705 1.150327
BFGS: 27 16:32:23 -126.863541 1.138475
BFGS: 28 16:32:23 -126.906358 0.963406
BFGS: 29 16:32:23 -126.941208 0.786527
BFGS: 30 16:32:23 -126.966367 0.584128
BFGS: 31 16:32:23 -126.984025 0.377564
BFGS: 32 16:32:23 -126.994055 0.185969
BFGS: 33 16:32:23 -126.996868 0.123236
BFGS: 34 16:32:23 -126.997004 0.120377
BFGS: 35 16:32:23 -126.998074 0.064576
BFGS: 36 16:32:23 -126.997920 0.117807
BFGS: 37 16:32:23 -126.998681 0.098171
BFGS: 38 16:32:23 -126.999370 0.082000
BFGS: 39 16:32:23 -127.001204 0.050428
BFGS: 40 16:32:23 -127.004919 0.152239
BFGS: 41 16:32:23 -127.006811 0.098359
BFGS: 42 16:32:23 -127.008761 0.042344
BFGS: 43 16:32:23 -127.009472 0.012396
BFGS: 44 16:32:24 -127.009567 0.008395
BFGS: 45 16:32:24 -127.009615 0.004659
BFGS: 46 16:32:24 -127.009624 0.002226
BFGS: 47 16:32:24 -127.009625 0.000269
BFGS: 48 16:32:24 -127.009625 0.000013
BFGS: 49 16:32:24 -127.009624 0.000002
BFGS: 50 16:32:24 -127.009624 0.000000
BFGS: 51 16:32:25 -127.009624 0.000000
Minimization converged after 51 steps.
Maximum force component: 1.470848608236414e-09 eV/Angstrom
Maximum stress component: 1.7326234408904792e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis = [[2.48361437e-33 5.00000000e-01 2.50000000e-01]
[5.00000000e-01 0.00000000e+00 2.50000000e-01]
[5.00000000e-01 0.00000000e+00 7.50000000e-01]
[0.00000000e+00 5.00000000e-01 7.50000000e-01]
[9.18796289e-34 0.00000000e+00 2.50000000e-01]
[5.00000000e-01 5.00000000e-01 7.50000000e-01]
[0.00000000e+00 0.00000000e+00 7.50000000e-01]
[5.00000000e-01 5.00000000e-01 2.50000000e-01]
[8.31678460e-01 3.31678460e-01 0.00000000e+00]
[1.68321540e-01 6.68321540e-01 0.00000000e+00]
[6.68321540e-01 8.31678460e-01 0.00000000e+00]
[3.31678460e-01 1.68321540e-01 7.79047159e-34]
[1.68321540e-01 3.31678460e-01 5.00000000e-01]
[8.31678460e-01 6.68321540e-01 5.00000000e-01]
[3.31678460e-01 8.31678460e-01 5.00000000e-01]
[6.68321540e-01 1.68321540e-01 5.00000000e-01]
[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[6.35917776e-49 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 1.94761790e-33]]
cellpar = Cell([[5.379844624190165, -4.179210140718794e-36, -3.3399992410702427e-32], [-7.765749799474722e-36, 5.379844624190163, -4.1814518518670824e-17], [1.099163870622947e-32, -5.864933667497982e-17, 7.910914956243524]])
forces = [[-1.51740296e-62 8.09657954e-47 -1.09210702e-29]
[-1.30063111e-62 6.93992532e-47 -9.36091730e-30]
[-2.60126222e-62 1.38798506e-46 -1.87218346e-29]
[ 1.51740296e-62 -8.09657954e-47 1.09210702e-29]
[-5.30493638e-31 -1.85064675e-46 2.49624461e-29]
[-5.30493638e-31 -1.32623409e-31 2.49624461e-29]
[-7.65762052e-67 5.30493638e-31 -4.12322987e-48]
[-3.46844534e-62 6.63117047e-31 -2.49624461e-29]
[ 1.47084861e-09 1.47084861e-09 -1.14535344e-26]
[-1.47084861e-09 -1.47084861e-09 1.14535344e-26]
[-1.47084861e-09 1.47084861e-09 -1.14823972e-26]
[ 1.47084861e-09 -1.47084861e-09 1.14822022e-26]
[-1.47084861e-09 1.47084861e-09 -1.14539244e-26]
[ 1.47084861e-09 -1.47084861e-09 1.14539244e-26]
[ 1.47084861e-09 1.47084861e-09 -1.14820072e-26]
[-1.47084861e-09 -1.47084861e-09 1.14820072e-26]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [-1.73262344e-10 -1.73262344e-10 6.48791069e-11 -9.77392479e-27
4.35654548e-43 -2.36177915e-58]
energy per atom = -6.249050911015875
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0