Enter the name of the KIM Model you wish to perform calculations for:
Enter the name of the species you wish to simulate:
Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'):
Enter the lattice constant 'a' in meters:
If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored):
Parameters Input: Mn bcc LennardJones612_UniversalShifted__MO_959249795837_002 [3.0599102079900002]
CELL_SIZE_MIN: 5
CELL_SIZE_MAX: 7
Smallest System Size: 250
Largest System Size: 686
[Calculation]
Supercell Size:
5
Unrelaxed Cell:
[[15.29955104 0. 0. ]
[ 0. 15.29955104 0. ]
[ 0. 0. 15.29955104]]
Unrelaxed Cell Vector:
[15.299551039950002, 0.0, 15.299551039950002, 0.0, 0.0, 15.299551039950002]
Unrelaxed Cell Energy:
-1193.7674118
Energy of Unrelaxed Cell With Vacancy:
-1193.7674118
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 01:33:55 -1184.217273 1.2059
FIRE: 1 01:33:55 -1184.343914 1.0016
FIRE: 2 01:33:55 -1184.530095 0.7001
FIRE: 3 01:33:55 -1184.725216 0.4767
FIRE: 4 01:33:55 -1184.919215 0.4349
FIRE: 5 01:33:55 -1185.107092 0.3035
FIRE: 6 01:33:55 -1185.281099 0.2610
FIRE: 7 01:33:55 -1185.436565 0.1996
FIRE: 8 01:33:55 -1185.579328 0.1921
FIRE: 9 01:33:55 -1185.680106 0.1957
FIRE: 10 01:33:55 -1185.708227 0.2104
FIRE: 11 01:33:55 -1185.715571 0.1941
FIRE: 12 01:33:55 -1185.727914 0.1636
FIRE: 13 01:33:55 -1185.741758 0.1225
FIRE: 14 01:33:55 -1185.754119 0.0834
FIRE: 15 01:33:55 -1185.763608 0.0812
FIRE: 16 01:33:55 -1185.770221 0.0997
FIRE: 17 01:33:55 -1185.774241 0.1044
FIRE: 18 01:33:55 -1185.775888 0.0865
FIRE: 19 01:33:55 -1185.776127 0.0846
FIRE: 20 01:33:55 -1185.776578 0.0808
FIRE: 21 01:33:55 -1185.777195 0.0753
FIRE: 22 01:33:55 -1185.777914 0.0682
FIRE: 23 01:33:55 -1185.778670 0.0597
FIRE: 24 01:33:55 -1185.779397 0.0501
FIRE: 25 01:33:55 -1185.780045 0.0396
FIRE: 26 01:33:55 -1185.780625 0.0275
FIRE: 27 01:33:55 -1185.781072 0.0150
FIRE: 28 01:33:55 -1185.781333 0.0151
FIRE: 29 01:33:55 -1185.781400 0.0172
FIRE: 30 01:33:55 -1185.781412 0.0169
FIRE: 31 01:33:55 -1185.781435 0.0164
FIRE: 32 01:33:55 -1185.781468 0.0159
FIRE: 33 01:33:55 -1185.781509 0.0151
FIRE: 34 01:33:55 -1185.781556 0.0142
FIRE: 35 01:33:55 -1185.781606 0.0132
FIRE: 36 01:33:55 -1185.781656 0.0120
FIRE: 37 01:33:55 -1185.781709 0.0106
FIRE: 38 01:33:55 -1185.781763 0.0088
FIRE: 39 01:33:55 -1185.781813 0.0068
FIRE: 40 01:33:55 -1185.781856 0.0058
FIRE: 41 01:33:55 -1185.781890 0.0074
FIRE: 42 01:33:55 -1185.781919 0.0089
FIRE: 43 01:33:55 -1185.781947 0.0095
FIRE: 44 01:33:55 -1185.781978 0.0090
FIRE: 45 01:33:55 -1185.782014 0.0082
FIRE: 46 01:33:55 -1185.782047 0.0062
FIRE: 47 01:33:55 -1185.782064 0.0030
FIRE: 48 01:33:55 -1185.782065 0.0029
FIRE: 49 01:33:55 -1185.782067 0.0028
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -39.644138
Iterations: 448
Function evaluations: 794
Current VFE: -39.6441381838
Energy of Supercell: -1193.7674118
Unrelaxed Cell Volume: 3581.26171808
Current Relaxed Cell Volume: 3507.29309863
Current Relaxation Volume: 73.9686194524
Current Cell:
[[ 1.36143237e+01 0.00000000e+00 0.00000000e+00]
[-1.28746418e-03 1.89225600e+01 0.00000000e+00]
[-1.01240009e-03 -7.02070056e-04 1.36143245e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 01:34:09 -1228.636480 7.6355
FIRE: 1 01:34:09 -1232.500777 3.4673
FIRE: 2 01:34:09 -1234.731442 2.3227
FIRE: 3 01:34:09 -1236.052258 1.6981
FIRE: 4 01:34:09 -1236.786280 1.3015
FIRE: 5 01:34:09 -1237.067141 1.2704
FIRE: 6 01:34:09 -1237.170658 1.1689
FIRE: 7 01:34:09 -1237.341866 0.9775
FIRE: 8 01:34:09 -1237.524510 0.7216
FIRE: 9 01:34:09 -1237.665486 0.4600
FIRE: 10 01:34:09 -1237.737488 0.3771
FIRE: 11 01:34:09 -1237.751924 0.5357
FIRE: 12 01:34:09 -1237.756082 0.5253
FIRE: 13 01:34:09 -1237.764014 0.5048
FIRE: 14 01:34:09 -1237.774999 0.4750
FIRE: 15 01:34:09 -1237.788065 0.4368
FIRE: 16 01:34:09 -1237.802114 0.3917
FIRE: 17 01:34:09 -1237.816060 0.3417
FIRE: 18 01:34:09 -1237.828980 0.2895
FIRE: 19 01:34:09 -1237.841322 0.2338
FIRE: 20 01:34:09 -1237.852271 0.2083
FIRE: 21 01:34:09 -1237.861606 0.2521
FIRE: 22 01:34:09 -1237.870051 0.2806
FIRE: 23 01:34:09 -1237.879021 0.2865
FIRE: 24 01:34:09 -1237.889739 0.2643
FIRE: 25 01:34:09 -1237.902102 0.2111
FIRE: 26 01:34:09 -1237.913837 0.1282
FIRE: 27 01:34:09 -1237.920907 0.0872
FIRE: 28 01:34:09 -1237.920512 0.0880
FIRE: 29 01:34:09 -1237.920873 0.0853
FIRE: 30 01:34:09 -1237.921531 0.0800
FIRE: 31 01:34:09 -1237.922374 0.0725
FIRE: 32 01:34:09 -1237.923260 0.0632
FIRE: 33 01:34:09 -1237.924052 0.0525
FIRE: 34 01:34:09 -1237.924651 0.0411
FIRE: 35 01:34:09 -1237.925022 0.0300
FIRE: 36 01:34:09 -1237.925229 0.0261
FIRE: 37 01:34:09 -1237.925361 0.0360
FIRE: 38 01:34:09 -1237.925550 0.0410
FIRE: 39 01:34:09 -1237.925899 0.0395
FIRE: 40 01:34:09 -1237.926390 0.0304
FIRE: 41 01:34:09 -1237.926839 0.0165
FIRE: 42 01:34:09 -1237.926971 0.0183
FIRE: 43 01:34:09 -1237.926983 0.0174
FIRE: 44 01:34:09 -1237.927006 0.0157
FIRE: 45 01:34:09 -1237.927036 0.0145
FIRE: 46 01:34:09 -1237.927069 0.0132
FIRE: 47 01:34:09 -1237.927100 0.0116
FIRE: 48 01:34:09 -1237.927127 0.0099
FIRE: 49 01:34:09 -1237.927148 0.0080
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -49.581792
Iterations: 389
Function evaluations: 717
Current VFE: -49.5817924761
Energy of Supercell: -1193.7674118
Unrelaxed Cell Volume: 3581.26171808
Current Relaxed Cell Volume: 3492.2722179
Current Relaxation Volume: 88.9895001787
Current Cell:
[[ 1.35174144e+01 0.00000000e+00 0.00000000e+00]
[-5.37005265e-04 1.91126457e+01 0.00000000e+00]
[-1.08380724e-03 -9.06417916e-04 1.35174151e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 01:34:21 -1238.574135 0.1861
FIRE: 1 01:34:21 -1238.575823 0.1421
FIRE: 2 01:34:21 -1238.577825 0.0716
FIRE: 3 01:34:21 -1238.579171 0.0576
FIRE: 4 01:34:21 -1238.579818 0.0453
FIRE: 5 01:34:21 -1238.579892 0.0699
FIRE: 6 01:34:21 -1238.579994 0.0648
FIRE: 7 01:34:21 -1238.580172 0.0553
FIRE: 8 01:34:21 -1238.580380 0.0422
FIRE: 9 01:34:21 -1238.580573 0.0273
FIRE: 10 01:34:21 -1238.580716 0.0161
FIRE: 11 01:34:21 -1238.580795 0.0105
FIRE: 12 01:34:21 -1238.580817 0.0097
FIRE: 13 01:34:21 -1238.580819 0.0094
FIRE: 14 01:34:21 -1238.580823 0.0089
FIRE: 15 01:34:21 -1238.580830 0.0085
FIRE: 16 01:34:21 -1238.580837 0.0082
FIRE: 17 01:34:21 -1238.580845 0.0079
FIRE: 18 01:34:21 -1238.580853 0.0075
FIRE: 19 01:34:21 -1238.580861 0.0070
FIRE: 20 01:34:21 -1238.580869 0.0063
FIRE: 21 01:34:21 -1238.580877 0.0054
FIRE: 22 01:34:21 -1238.580884 0.0047
FIRE: 23 01:34:21 -1238.580891 0.0062
FIRE: 24 01:34:21 -1238.580897 0.0070
FIRE: 25 01:34:21 -1238.580902 0.0070
FIRE: 26 01:34:21 -1238.580908 0.0062
FIRE: 27 01:34:21 -1238.580914 0.0047
FIRE: 28 01:34:21 -1238.580921 0.0045
FIRE: 29 01:34:21 -1238.580927 0.0031
FIRE: 30 01:34:21 -1238.580931 0.0013
FIRE: 31 01:34:21 -1238.580929 0.0025
FIRE: 32 01:34:21 -1238.580929 0.0024
FIRE: 33 01:34:21 -1238.580929 0.0021
FIRE: 34 01:34:21 -1238.580930 0.0016
FIRE: 35 01:34:21 -1238.580931 0.0013
FIRE: 36 01:34:21 -1238.580931 0.0013
FIRE: 37 01:34:21 -1238.580931 0.0012
FIRE: 38 01:34:21 -1238.580931 0.0010
FIRE: 39 01:34:21 -1238.580932 0.0009
Relaxation Completed. Steps: 39
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -49.588693
Iterations: 568
Function evaluations: 954
Current VFE: -49.5886927124
Energy of Supercell: -1193.7674118
Unrelaxed Cell Volume: 3581.26171808
Current Relaxed Cell Volume: 3492.25566869
Current Relaxation Volume: 89.0060493873
Current Cell:
[[ 1.35165404e+01 0.00000000e+00 0.00000000e+00]
[-2.63778608e-06 1.91150268e+01 0.00000000e+00]
[-1.30462766e-05 -3.73307819e-06 1.35165412e+01]]
==========
Loop: 3
Position Relaxation...
Step Time Energy fmax
FIRE: 0 01:34:38 -1238.581035 0.0021
FIRE: 1 01:34:38 -1238.581035 0.0016
FIRE: 2 01:34:38 -1238.581036 0.0008
Relaxation Completed. Steps: 2
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -49.588693
Iterations: 139
Function evaluations: 318
Current VFE: -49.5886934495
Energy of Supercell: -1193.7674118
Unrelaxed Cell Volume: 3581.26171808
Current Relaxed Cell Volume: 3492.25581469
Current Relaxation Volume: 89.005903385
Current Cell:
[[ 1.35165388e+01 0.00000000e+00 0.00000000e+00]
[-2.66899894e-06 1.91150334e+01 0.00000000e+00]
[-1.28268302e-05 -3.84490308e-06 1.35165387e+01]]
==========
Loop: 4
Position Relaxation...
Step Time Energy fmax
FIRE: 0 01:34:44 -1238.581036 0.0009
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -49.588693
Iterations: 141
Function evaluations: 315
Step Time Energy fmax
FIRE: 0 01:34:50 -1238.581036 0.0009
FIRE: 1 01:34:50 -1238.581036 0.0007
FIRE: 2 01:34:50 -1238.581036 0.0006
FIRE: 3 01:34:50 -1238.581036 0.0003
FIRE: 4 01:34:50 -1238.581036 0.0002
FIRE: 5 01:34:50 -1238.581036 0.0003
FIRE: 6 01:34:50 -1238.581036 0.0003
FIRE: 7 01:34:50 -1238.581036 0.0003
FIRE: 8 01:34:50 -1238.581036 0.0002
FIRE: 9 01:34:50 -1238.581036 0.0002
FIRE: 10 01:34:50 -1238.581036 0.0002
FIRE: 11 01:34:50 -1238.581036 0.0001
FIRE: 12 01:34:50 -1238.581036 0.0001
FIRE: 13 01:34:50 -1238.581036 0.0001
FIRE: 14 01:34:50 -1238.581036 0.0001
FIRE: 15 01:34:50 -1238.581036 0.0001
FIRE: 16 01:34:50 -1238.581036 0.0001
FIRE: 17 01:34:50 -1238.581036 0.0001
FIRE: 18 01:34:50 -1238.581036 0.0001
FIRE: 19 01:34:50 -1238.581036 0.0001
Optimization terminated successfully.
Current function value: -49.588694
Iterations: 214
Function evaluations: 482
---------------
Calculation Completed.
Number Of Atoms in Supercell: 250
Vacancy Formation Energy (relaxed): -49.5886940745
Vacancy Formation Energy (unrelaxed): 4.77506964718
Unrelaxed Cell Volume: 3581.26171808
Relaxed Cell Volume: 3492.25581469
Relaxation Volume: 89.005903385
Relaxed Cell Vector:
[13.516535448104325, -2.644026645472065e-06, 19.1150423259614, -5.5768935443417424e-06, -5.7604619962458945e-06, 13.51653521880965]
Unrelaxed Cell Vector:
[15.299551039950002, 0.0, 15.299551039950002, 0.0, 0.0, 15.299551039950002]
Relaxed Cell:
[[ 1.35165354e+01 0.00000000e+00 0.00000000e+00]
[-2.64402665e-06 1.91150423e+01 0.00000000e+00]
[-5.57689354e-06 -5.76046200e-06 1.35165352e+01]]
Unrelaxed Cell:
[[15.29955104 0. 0. ]
[ 0. 15.29955104 0. ]
[ 0. 0. 15.29955104]]
Supercell Size:
6
Unrelaxed Cell:
[[18.35946125 0. 0. ]
[ 0. 18.35946125 0. ]
[ 0. 0. 18.35946125]]
Unrelaxed Cell Vector:
[18.35946124794, 0.0, 18.35946124794, 0.0, 0.0, 18.35946124794]
Unrelaxed Cell Energy:
-2062.83008758
Energy of Unrelaxed Cell With Vacancy:
-2062.83008758
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 01:34:58 -2053.279948 1.2059
FIRE: 1 01:34:58 -2053.406592 1.0016
FIRE: 2 01:34:58 -2053.592774 0.7001
FIRE: 3 01:34:58 -2053.787887 0.4768
FIRE: 4 01:34:58 -2053.981854 0.4350
FIRE: 5 01:34:58 -2054.169673 0.3038
FIRE: 6 01:34:58 -2054.343660 0.2623
FIRE: 7 01:34:58 -2054.500338 0.2019
FIRE: 8 01:34:58 -2054.655226 0.2047
FIRE: 9 01:34:58 -2054.812310 0.2003
FIRE: 10 01:34:58 -2054.974809 0.2344
FIRE: 11 01:34:58 -2055.108707 0.1877
FIRE: 12 01:34:58 -2055.184060 0.1386
FIRE: 13 01:34:58 -2055.188225 0.1739
FIRE: 14 01:34:58 -2055.199846 0.1537
FIRE: 15 01:34:58 -2055.218455 0.1174
FIRE: 16 01:34:58 -2055.238174 0.0796
FIRE: 17 01:34:58 -2055.255268 0.0676
FIRE: 18 01:34:58 -2055.268631 0.0883
FIRE: 19 01:34:58 -2055.278177 0.0911
FIRE: 20 01:34:58 -2055.284281 0.0713
FIRE: 21 01:34:58 -2055.288379 0.0651
FIRE: 22 01:34:58 -2055.291001 0.0624
FIRE: 23 01:34:58 -2055.291537 0.0573
FIRE: 24 01:34:58 -2055.292487 0.0476
FIRE: 25 01:34:58 -2055.293649 0.0342
FIRE: 26 01:34:58 -2055.294804 0.0228
FIRE: 27 01:34:58 -2055.295786 0.0238
FIRE: 28 01:34:58 -2055.296519 0.0242
FIRE: 29 01:34:58 -2055.297011 0.0215
FIRE: 30 01:34:58 -2055.297326 0.0252
FIRE: 31 01:34:58 -2055.297451 0.0230
FIRE: 32 01:34:58 -2055.297472 0.0224
FIRE: 33 01:34:58 -2055.297513 0.0212
FIRE: 34 01:34:58 -2055.297568 0.0193
FIRE: 35 01:34:58 -2055.297634 0.0170
FIRE: 36 01:34:58 -2055.297705 0.0142
FIRE: 37 01:34:58 -2055.297775 0.0112
FIRE: 38 01:34:58 -2055.297840 0.0085
FIRE: 39 01:34:58 -2055.297903 0.0075
FIRE: 40 01:34:58 -2055.297960 0.0081
FIRE: 41 01:34:58 -2055.298008 0.0082
FIRE: 42 01:34:58 -2055.298047 0.0073
FIRE: 43 01:34:58 -2055.298079 0.0074
FIRE: 44 01:34:58 -2055.298105 0.0073
FIRE: 45 01:34:58 -2055.298123 0.0056
FIRE: 46 01:34:58 -2055.298129 0.0062
FIRE: 47 01:34:58 -2055.298132 0.0061
FIRE: 48 01:34:58 -2055.298136 0.0058
FIRE: 49 01:34:58 -2055.298142 0.0055
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -69.547464
Iterations: 508
Function evaluations: 900
Current VFE: -69.5474638985
Energy of Supercell: -2062.83008758
Unrelaxed Cell Volume: 6188.42024884
Current Relaxed Cell Volume: 6067.01084578
Current Relaxation Volume: 121.409403062
Current Cell:
[[ 2.26894828e+01 0.00000000e+00 0.00000000e+00]
[ 4.71681803e-03 1.63521577e+01 0.00000000e+00]
[ 2.65431805e-03 -6.70948009e-03 1.63521592e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 01:35:23 -2127.602482 9.7909
FIRE: 1 01:35:23 -2133.283551 4.8293
FIRE: 2 01:35:23 -2137.110102 2.8219
FIRE: 3 01:35:23 -2139.878063 2.5396
FIRE: 4 01:35:23 -2141.937383 2.1553
FIRE: 5 01:35:23 -2143.420917 1.6114
FIRE: 6 01:35:23 -2144.377986 1.1475
FIRE: 7 01:35:23 -2144.841079 1.4151
FIRE: 8 01:35:23 -2144.865736 1.8064
FIRE: 9 01:35:23 -2145.027715 1.5859
FIRE: 10 01:35:23 -2145.292392 1.1860
FIRE: 11 01:35:23 -2145.569106 0.6834
FIRE: 12 01:35:23 -2145.775908 0.5438
FIRE: 13 01:35:23 -2145.873139 0.5108
FIRE: 14 01:35:23 -2145.876671 0.4468
FIRE: 15 01:35:23 -2145.881848 0.4270
FIRE: 16 01:35:23 -2145.891686 0.3901
FIRE: 17 01:35:23 -2145.905223 0.3589
FIRE: 18 01:35:23 -2145.921183 0.3206
FIRE: 19 01:35:23 -2145.938151 0.2782
FIRE: 20 01:35:23 -2145.954775 0.2351
FIRE: 21 01:35:23 -2145.969957 0.2332
FIRE: 22 01:35:23 -2145.984250 0.2411
FIRE: 23 01:35:23 -2145.996749 0.2352
FIRE: 24 01:35:23 -2146.007208 0.2438
FIRE: 25 01:35:23 -2146.016258 0.2774
FIRE: 26 01:35:23 -2146.025077 0.2686
FIRE: 27 01:35:23 -2146.034744 0.2158
FIRE: 28 01:35:23 -2146.045702 0.1642
FIRE: 29 01:35:23 -2146.057459 0.1389
FIRE: 30 01:35:23 -2146.068232 0.1284
FIRE: 31 01:35:24 -2146.074375 0.1088
FIRE: 32 01:35:24 -2146.071727 0.0863
FIRE: 33 01:35:24 -2146.072204 0.0831
FIRE: 34 01:35:24 -2146.073066 0.0768
FIRE: 35 01:35:24 -2146.074149 0.0676
FIRE: 36 01:35:24 -2146.075263 0.0556
FIRE: 37 01:35:24 -2146.076240 0.0444
FIRE: 38 01:35:24 -2146.076979 0.0366
FIRE: 39 01:35:24 -2146.077481 0.0539
FIRE: 40 01:35:24 -2146.077860 0.0625
FIRE: 41 01:35:24 -2146.078215 0.0599
FIRE: 42 01:35:24 -2146.078651 0.0460
FIRE: 43 01:35:24 -2146.079206 0.0393
FIRE: 44 01:35:24 -2146.079793 0.0320
FIRE: 45 01:35:24 -2146.080188 0.0257
FIRE: 46 01:35:24 -2146.080153 0.0329
FIRE: 47 01:35:24 -2146.080177 0.0313
FIRE: 48 01:35:24 -2146.080219 0.0281
FIRE: 49 01:35:24 -2146.080272 0.0237
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Warning: Maximum number of function evaluations has been exceeded.
Current VFE: -89.4274830768
Energy of Supercell: -2062.83008758
Unrelaxed Cell Volume: 6188.42024884
Current Relaxed Cell Volume: 6035.02028302
Current Relaxation Volume: 153.399965817
Current Cell:
[[ 2.29367301e+01 0.00000000e+00 0.00000000e+00]
[ 1.02938764e-05 1.62208496e+01 0.00000000e+00]
[ 7.32926667e-06 -4.50027109e-05 1.62208509e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 01:35:52 -2147.482501 0.2072
FIRE: 1 01:35:52 -2147.484662 0.1591
FIRE: 2 01:35:52 -2147.487250 0.0823
FIRE: 3 01:35:52 -2147.489042 0.0648
FIRE: 4 01:35:52 -2147.489994 0.0517
FIRE: 5 01:35:52 -2147.490168 0.0724
FIRE: 6 01:35:52 -2147.490285 0.0673
FIRE: 7 01:35:52 -2147.490492 0.0576
FIRE: 8 01:35:52 -2147.490740 0.0445
FIRE: 9 01:35:52 -2147.490977 0.0294
FIRE: 10 01:35:52 -2147.491163 0.0162
FIRE: 11 01:35:52 -2147.491279 0.0118
FIRE: 12 01:35:52 -2147.491331 0.0093
FIRE: 13 01:35:52 -2147.491335 0.0198
FIRE: 14 01:35:52 -2147.491340 0.0195
FIRE: 15 01:35:52 -2147.491349 0.0189
FIRE: 16 01:35:52 -2147.491361 0.0181
FIRE: 17 01:35:52 -2147.491377 0.0170
FIRE: 18 01:35:52 -2147.491394 0.0156
FIRE: 19 01:35:52 -2147.491412 0.0141
FIRE: 20 01:35:52 -2147.491429 0.0123
FIRE: 21 01:35:52 -2147.491447 0.0101
FIRE: 22 01:35:52 -2147.491463 0.0076
FIRE: 23 01:35:52 -2147.491477 0.0047
FIRE: 24 01:35:52 -2147.491487 0.0054
FIRE: 25 01:35:52 -2147.491495 0.0074
FIRE: 26 01:35:52 -2147.491503 0.0089
FIRE: 27 01:35:53 -2147.491511 0.0095
FIRE: 28 01:35:53 -2147.491524 0.0092
FIRE: 29 01:35:53 -2147.491538 0.0077
FIRE: 30 01:35:53 -2147.491551 0.0051
FIRE: 31 01:35:53 -2147.491558 0.0017
FIRE: 32 01:35:53 -2147.491558 0.0016
FIRE: 33 01:35:53 -2147.491559 0.0015
FIRE: 34 01:35:53 -2147.491560 0.0013
FIRE: 35 01:35:53 -2147.491560 0.0011
FIRE: 36 01:35:53 -2147.491561 0.0008
Relaxation Completed. Steps: 36
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -89.436601
Iterations: 172
Function evaluations: 371
Current VFE: -89.4366014957
Energy of Supercell: -2062.83008758
Unrelaxed Cell Volume: 6188.42024884
Current Relaxed Cell Volume: 6034.99750169
Current Relaxation Volume: 153.422747145
Current Cell:
[[ 2.29386615e+01 0.00000000e+00 0.00000000e+00]
[ 1.04728698e-05 1.62201370e+01 0.00000000e+00]
[ 7.50892453e-06 -4.39918808e-05 1.62201365e+01]]
==========
Loop: 3
Position Relaxation...
Step Time Energy fmax
FIRE: 0 01:36:02 -2147.491619 0.0008
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -89.436602
Iterations: 327
Function evaluations: 589
Step Time Energy fmax
FIRE: 0 01:36:17 -2147.491619 0.0008
FIRE: 1 01:36:17 -2147.491620 0.0006
FIRE: 2 01:36:17 -2147.491621 0.0004
FIRE: 3 01:36:17 -2147.491621 0.0005
FIRE: 4 01:36:17 -2147.491621 0.0005
FIRE: 5 01:36:17 -2147.491621 0.0004
FIRE: 6 01:36:17 -2147.491621 0.0004
FIRE: 7 01:36:17 -2147.491621 0.0003
FIRE: 8 01:36:17 -2147.491621 0.0003
FIRE: 9 01:36:17 -2147.491621 0.0002
FIRE: 10 01:36:17 -2147.491621 0.0002
FIRE: 11 01:36:17 -2147.491621 0.0002
FIRE: 12 01:36:17 -2147.491621 0.0002
FIRE: 13 01:36:17 -2147.491621 0.0002
FIRE: 14 01:36:17 -2147.491622 0.0002
FIRE: 15 01:36:17 -2147.491622 0.0001
FIRE: 16 01:36:17 -2147.491622 0.0001
FIRE: 17 01:36:17 -2147.491622 0.0002
FIRE: 18 01:36:17 -2147.491622 0.0002
FIRE: 19 01:36:17 -2147.491622 0.0002
Optimization terminated successfully.
Current function value: -89.436604
Iterations: 313
Function evaluations: 617
---------------
Calculation Completed.
Number Of Atoms in Supercell: 432
Vacancy Formation Energy (relaxed): -89.4366036488
Vacancy Formation Energy (unrelaxed): 4.77506964721
Unrelaxed Cell Volume: 6188.42024884
Relaxed Cell Volume: 6034.99750169
Relaxation Volume: 153.422747145
Relaxed Cell Vector:
[22.93866638677457, -1.085780491480255e-06, 16.220135267458154, 2.112973416180558e-06, -6.41364458457896e-08, 16.22013521455117]
Unrelaxed Cell Vector:
[18.35946124794, 0.0, 18.35946124794, 0.0, 0.0, 18.35946124794]
Relaxed Cell:
[[ 2.29386664e+01 0.00000000e+00 0.00000000e+00]
[-1.08578049e-06 1.62201353e+01 0.00000000e+00]
[ 2.11297342e-06 -6.41364458e-08 1.62201352e+01]]
Unrelaxed Cell:
[[18.35946125 0. 0. ]
[ 0. 18.35946125 0. ]
[ 0. 0. 18.35946125]]
Supercell Size:
7
Unrelaxed Cell:
[[21.41937146 0. 0. ]
[ 0. 21.41937146 0. ]
[ 0. 0. 21.41937146]]
Unrelaxed Cell Vector:
[21.41937145593, 0.0, 21.41937145593, 0.0, 0.0, 21.41937145593]
Unrelaxed Cell Energy:
-3275.69777797
Energy of Unrelaxed Cell With Vacancy:
-3275.69777797
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 01:36:32 -3266.147639 1.2059
FIRE: 1 01:36:32 -3266.274283 1.0016
FIRE: 2 01:36:32 -3266.460465 0.7001
FIRE: 3 01:36:32 -3266.655576 0.4768
FIRE: 4 01:36:32 -3266.849539 0.4350
FIRE: 5 01:36:32 -3267.037341 0.3038
FIRE: 6 01:36:32 -3267.211293 0.2624
FIRE: 7 01:36:32 -3267.367921 0.2021
FIRE: 8 01:36:32 -3267.522935 0.2048
FIRE: 9 01:36:32 -3267.683562 0.2005
FIRE: 10 01:36:32 -3267.872522 0.2368
FIRE: 11 01:36:32 -3268.089280 0.1907
FIRE: 12 01:36:32 -3268.307827 0.1874
FIRE: 13 01:36:32 -3268.489875 0.2024
FIRE: 14 01:36:32 -3268.632275 0.1605
FIRE: 15 01:36:32 -3268.753544 0.1637
FIRE: 16 01:36:32 -3268.871848 0.1425
FIRE: 17 01:36:32 -3268.980096 0.0783
FIRE: 18 01:36:32 -3269.050759 0.0599
FIRE: 19 01:36:32 -3269.062500 0.0901
FIRE: 20 01:36:32 -3269.076786 0.0714
FIRE: 21 01:36:32 -3269.090209 0.0546
FIRE: 22 01:36:32 -3269.100435 0.0506
FIRE: 23 01:36:32 -3269.107557 0.0552
FIRE: 24 01:36:32 -3269.115540 0.0450
FIRE: 25 01:36:32 -3269.124933 0.0340
FIRE: 26 01:36:32 -3269.132631 0.0340
FIRE: 27 01:36:32 -3269.134587 0.0341
FIRE: 28 01:36:32 -3269.135343 0.0263
FIRE: 29 01:36:32 -3269.136321 0.0188
FIRE: 30 01:36:32 -3269.137067 0.0201
FIRE: 31 01:36:32 -3269.137612 0.0238
FIRE: 32 01:36:32 -3269.138117 0.0192
FIRE: 33 01:36:32 -3269.138559 0.0144
FIRE: 34 01:36:32 -3269.138895 0.0117
FIRE: 35 01:36:32 -3269.139246 0.0175
FIRE: 36 01:36:32 -3269.139726 0.0235
FIRE: 37 01:36:32 -3269.140307 0.0191
FIRE: 38 01:36:32 -3269.140801 0.0123
FIRE: 39 01:36:32 -3269.141073 0.0108
FIRE: 40 01:36:32 -3269.141115 0.0084
FIRE: 41 01:36:32 -3269.141178 0.0043
FIRE: 42 01:36:32 -3269.141240 0.0040
FIRE: 43 01:36:32 -3269.141288 0.0053
FIRE: 44 01:36:32 -3269.141330 0.0074
FIRE: 45 01:36:32 -3269.141374 0.0070
FIRE: 46 01:36:32 -3269.141420 0.0061
FIRE: 47 01:36:32 -3269.141469 0.0053
FIRE: 48 01:36:32 -3269.141521 0.0051
FIRE: 49 01:36:32 -3269.141581 0.0058
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -96.074993
Iterations: 469
Function evaluations: 846
Current VFE: -96.074992974
Energy of Supercell: -3275.69777797
Unrelaxed Cell Volume: 9826.9821544
Current Relaxed Cell Volume: 9666.94983315
Current Relaxation Volume: 160.032321253
Current Cell:
[[ 1.91681955e+01 0.00000000e+00 0.00000000e+00]
[-1.56242502e-05 2.63103676e+01 0.00000000e+00]
[ 9.81865115e-04 6.38076424e-04 1.91681994e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 01:37:03 -3366.997701 11.7865
FIRE: 1 01:37:03 -3375.843426 6.5490
FIRE: 2 01:37:03 -3382.744287 3.7468
FIRE: 3 01:37:03 -3388.391156 3.5919
FIRE: 4 01:37:03 -3393.122520 3.3598
FIRE: 5 01:37:03 -3397.103821 3.0420
FIRE: 6 01:37:03 -3400.418562 2.6401
FIRE: 7 01:37:03 -3403.117108 2.1670
FIRE: 8 01:37:03 -3405.246727 1.6363
FIRE: 9 01:37:03 -3406.853062 1.0789
FIRE: 10 01:37:03 -3407.983565 1.2043
FIRE: 11 01:37:03 -3408.687045 1.4399
FIRE: 12 01:37:03 -3409.013298 1.4117
FIRE: 13 01:37:03 -3409.017594 1.1917
FIRE: 14 01:37:03 -3409.475790 0.8701
FIRE: 15 01:37:03 -3410.009069 0.3960
FIRE: 16 01:37:03 -3410.261233 0.6009
FIRE: 17 01:37:03 -3410.230649 0.5775
FIRE: 18 01:37:03 -3410.258425 0.5365
FIRE: 19 01:37:03 -3410.306366 0.4580
FIRE: 20 01:37:03 -3410.361848 0.3495
FIRE: 21 01:37:03 -3410.411562 0.2228
FIRE: 22 01:37:03 -3410.446208 0.2391
FIRE: 23 01:37:03 -3410.464101 0.3052
FIRE: 24 01:37:03 -3410.470796 0.3170
FIRE: 25 01:37:03 -3410.471960 0.3105
FIRE: 26 01:37:03 -3410.474201 0.2977
FIRE: 27 01:37:04 -3410.477353 0.2790
FIRE: 28 01:37:04 -3410.481190 0.2552
FIRE: 29 01:37:04 -3410.485451 0.2270
FIRE: 30 01:37:04 -3410.489874 0.1956
FIRE: 31 01:37:04 -3410.494224 0.1623
FIRE: 32 01:37:04 -3410.498739 0.1252
FIRE: 33 01:37:04 -3410.503235 0.1149
FIRE: 34 01:37:04 -3410.507639 0.1287
FIRE: 35 01:37:04 -3410.512113 0.1464
FIRE: 36 01:37:04 -3410.517081 0.1595
FIRE: 37 01:37:04 -3410.523078 0.1609
FIRE: 38 01:37:04 -3410.530427 0.1454
FIRE: 39 01:37:04 -3410.538887 0.1107
FIRE: 40 01:37:04 -3410.547519 0.0744
FIRE: 41 01:37:04 -3410.555163 0.1086
FIRE: 42 01:37:04 -3410.561416 0.1122
FIRE: 43 01:37:04 -3410.566487 0.0706
FIRE: 44 01:37:04 -3410.569703 0.0447
FIRE: 45 01:37:04 -3410.569878 0.0715
FIRE: 46 01:37:04 -3410.570098 0.0651
FIRE: 47 01:37:04 -3410.570474 0.0530
FIRE: 48 01:37:04 -3410.570904 0.0365
FIRE: 49 01:37:04 -3410.571286 0.0186
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -145.030375
Iterations: 194
Function evaluations: 417
Current VFE: -145.03037536
Energy of Supercell: -3275.69777797
Unrelaxed Cell Volume: 9826.9821544
Current Relaxed Cell Volume: 9583.70638609
Current Relaxation Volume: 243.275768316
Current Cell:
[[ 1.89243935e+01 0.00000000e+00 0.00000000e+00]
[-1.61847503e-05 2.67602143e+01 0.00000000e+00]
[ 9.67749516e-04 6.37060653e-04 1.89243923e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 01:37:17 -3415.953084 0.2893
FIRE: 1 01:37:17 -3415.957605 0.2164
FIRE: 2 01:37:17 -3415.962487 0.1008
FIRE: 3 01:37:17 -3415.965221 0.0937
FIRE: 4 01:37:17 -3415.966359 0.0799
FIRE: 5 01:37:17 -3415.966639 0.0727
FIRE: 6 01:37:17 -3415.967118 0.0634
FIRE: 7 01:37:17 -3415.967664 0.0595
FIRE: 8 01:37:17 -3415.968149 0.0527
FIRE: 9 01:37:17 -3415.968501 0.0421
FIRE: 10 01:37:17 -3415.968728 0.0328
FIRE: 11 01:37:17 -3415.968895 0.0445
FIRE: 12 01:37:17 -3415.969080 0.0492
FIRE: 13 01:37:17 -3415.969320 0.0458
FIRE: 14 01:37:17 -3415.969616 0.0351
FIRE: 15 01:37:17 -3415.969945 0.0340
FIRE: 16 01:37:17 -3415.970255 0.0194
FIRE: 17 01:37:17 -3415.970455 0.0129
FIRE: 18 01:37:17 -3415.970496 0.0220
FIRE: 19 01:37:17 -3415.970521 0.0196
FIRE: 20 01:37:17 -3415.970563 0.0151
FIRE: 21 01:37:17 -3415.970609 0.0131
FIRE: 22 01:37:17 -3415.970647 0.0106
FIRE: 23 01:37:17 -3415.970668 0.0073
FIRE: 24 01:37:17 -3415.970675 0.0084
FIRE: 25 01:37:17 -3415.970675 0.0082
FIRE: 26 01:37:17 -3415.970677 0.0078
FIRE: 27 01:37:17 -3415.970679 0.0071
FIRE: 28 01:37:17 -3415.970681 0.0062
FIRE: 29 01:37:17 -3415.970684 0.0052
FIRE: 30 01:37:17 -3415.970686 0.0041
FIRE: 31 01:37:17 -3415.970689 0.0030
FIRE: 32 01:37:17 -3415.970691 0.0021
FIRE: 33 01:37:17 -3415.970693 0.0027
FIRE: 34 01:37:17 -3415.970695 0.0031
FIRE: 35 01:37:17 -3415.970697 0.0032
FIRE: 36 01:37:17 -3415.970700 0.0030
FIRE: 37 01:37:17 -3415.970703 0.0022
FIRE: 38 01:37:17 -3415.970707 0.0017
FIRE: 39 01:37:17 -3415.970710 0.0017
FIRE: 40 01:37:17 -3415.970712 0.0019
FIRE: 41 01:37:17 -3415.970714 0.0023
FIRE: 42 01:37:17 -3415.970715 0.0018
FIRE: 43 01:37:17 -3415.970716 0.0018
FIRE: 44 01:37:17 -3415.970716 0.0018
FIRE: 45 01:37:17 -3415.970716 0.0017
FIRE: 46 01:37:17 -3415.970716 0.0015
FIRE: 47 01:37:17 -3415.970716 0.0014
FIRE: 48 01:37:17 -3415.970717 0.0012
FIRE: 49 01:37:17 -3415.970717 0.0010
Relaxation Completed. Steps: 49
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -145.048096
Iterations: 368
Function evaluations: 676
Current VFE: -145.048096452
Energy of Supercell: -3275.69777797
Unrelaxed Cell Volume: 9826.9821544
Current Relaxed Cell Volume: 9583.66222852
Current Relaxation Volume: 243.319925887
Current Cell:
[[ 1.89236884e+01 0.00000000e+00 0.00000000e+00]
[-3.05184452e-05 2.67620834e+01 0.00000000e+00]
[ 4.97263779e-06 1.23141308e-06 1.89236885e+01]]
==========
Loop: 3
Position Relaxation...
Step Time Energy fmax
FIRE: 0 01:37:37 -3415.970805 0.0021
FIRE: 1 01:37:37 -3415.970805 0.0017
FIRE: 2 01:37:37 -3415.970806 0.0012
FIRE: 3 01:37:37 -3415.970806 0.0008
Relaxation Completed. Steps: 3
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -145.048098
Iterations: 157
Function evaluations: 356
Current VFE: -145.04809804
Energy of Supercell: -3275.69777797
Unrelaxed Cell Volume: 9826.9821544
Current Relaxed Cell Volume: 9583.66207211
Current Relaxation Volume: 243.320082296
Current Cell:
[[1.89236846e+01 0.00000000e+00 0.00000000e+00]
[4.27273656e-07 2.67620943e+01 0.00000000e+00]
[6.23190115e-06 1.72990121e-06 1.89236844e+01]]
==========
Loop: 4
Position Relaxation...
Step Time Energy fmax
FIRE: 0 01:37:47 -3415.970806 0.0008
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: -145.048098
Iterations: 119
Function evaluations: 287
Step Time Energy fmax
FIRE: 0 01:37:56 -3415.970806 0.0008
FIRE: 1 01:37:56 -3415.970806 0.0006
FIRE: 2 01:37:56 -3415.970807 0.0006
FIRE: 3 01:37:56 -3415.970807 0.0006
FIRE: 4 01:37:56 -3415.970807 0.0004
FIRE: 5 01:37:56 -3415.970807 0.0002
FIRE: 6 01:37:56 -3415.970807 0.0002
FIRE: 7 01:37:56 -3415.970807 0.0003
FIRE: 8 01:37:56 -3415.970807 0.0003
FIRE: 9 01:37:56 -3415.970807 0.0003
FIRE: 10 01:37:56 -3415.970807 0.0003
FIRE: 11 01:37:56 -3415.970807 0.0003
FIRE: 12 01:37:56 -3415.970807 0.0002
FIRE: 13 01:37:56 -3415.970807 0.0002
FIRE: 14 01:37:56 -3415.970807 0.0001
FIRE: 15 01:37:56 -3415.970807 0.0001
FIRE: 16 01:37:56 -3415.970807 0.0000
FIRE: 17 01:37:56 -3415.970808 0.0001
FIRE: 18 01:37:56 -3415.970808 0.0001
FIRE: 19 01:37:56 -3415.970808 0.0001
Optimization terminated successfully.
Current function value: -145.048099
Iterations: 178
Function evaluations: 422
---------------
Calculation Completed.
Number Of Atoms in Supercell: 686
Vacancy Formation Energy (relaxed): -145.048099176
Vacancy Formation Energy (unrelaxed): 4.77506964721
Unrelaxed Cell Volume: 9826.9821544
Relaxed Cell Volume: 9583.66207211
Relaxation Volume: 243.320082296
Relaxed Cell Vector:
[18.923681721295768, 4.3681500184018457e-07, 26.762103290117246, 6.0924903678757796e-06, 1.758360604494914e-06, 18.92368131290135]
Unrelaxed Cell Vector:
[21.41937145593, 0.0, 21.41937145593, 0.0, 0.0, 21.41937145593]
Relaxed Cell:
[[1.89236817e+01 0.00000000e+00 0.00000000e+00]
[4.36815002e-07 2.67621033e+01 0.00000000e+00]
[6.09249037e-06 1.75836060e-06 1.89236813e+01]]
Unrelaxed Cell:
[[21.41937146 0. 0. ]
[ 0. 21.41937146 0. ]
[ 0. 0. 21.41937146]]
[Calculation Results Summary]
Sizes: [5, 6, 7]
Unrelaxed Formation Energy By Size:
[4.775069647181908, 4.775069647212149, 4.775069647208511]
Formation Energy By Size:
[-49.58869407451539, -89.43660364878406, -145.04809917561852]
Relaxation Volume By Size:
[89.00590338503298, 153.422747145436, 243.32008229570602]
[Extrapolation]
Fitting with 2 points, including orders [0, 3]
Fit with data beginning 0
Fit with Size: [5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [4.77506965 4.77506965]
Fitting Results: (array([ 4.77506965e+00, -8.97267466e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316]))
Fit with Size: [5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [-49.58869407 -89.43660365]
Fitting Results: (array([ -144.17274317, 11823.00613742]), array([], dtype=float64), 2, array([1.41424176, 0.00238316]))
Fit with Size: [5 6]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]]
Data for Fitting: [ 89.00590339 153.42274715]
Fitting Results: (array([ 241.90742264, -19112.68990693]), array([], dtype=float64), 2, array([1.41424176, 0.00238316]))
Fit with data beginning 1
Fit with Size: [6 7]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.00462963]
[1. 0.00291545]]
Data for Fitting: [4.77506965 4.77506965]
Fitting Results: (array([4.77506965e+00, 2.12279405e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03]))
Fit with Size: [6 7]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.00462963]
[1. 0.00291545]]
Data for Fitting: [ -89.43660365 -145.04809918]
Fitting Results: (array([ -239.63143015, 32442.08252435]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03]))
Fit with Size: [6 7]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.00462963]
[1. 0.00291545]]
Data for Fitting: [153.42274715 243.3200823 ]
Fitting Results: (array([ 396.21633735, -52443.41548514]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03]))
Fitting with 3 points, including orders [0, 3]
Fit with data beginning 0
Fit with Size: [5 6 7]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]
[1. 0.00291545]]
Data for Fitting: [4.77506965 4.77506965 4.77506965]
Fitting Results: (array([ 4.77506965e+00, -5.75202564e-09]), array([1.02331297e-22]), 2, array([1.73207406, 0.00365829]))
Fit with Size: [5 6 7]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]
[1. 0.00291545]]
Data for Fitting: [ -49.58869407 -89.43660365 -145.04809918]
Fitting Results: (array([ -186.96664075, 17807.98157395]), array([353.43955968]), 2, array([1.73207406, 0.00365829]))
Fit with Size: [5 6 7]
Orders: [0, 3]
Matrix A (Ax = y):
[[1. 0.008 ]
[1. 0.00462963]
[1. 0.00291545]]
Data for Fitting: [ 89.00590339 153.42274715 243.3200823 ]
Fitting Results: (array([ 311.08373441, -28787.39939071]), array([923.5624736]), 2, array([1.73207406, 0.00365829]))
Fitting with 3 points, including orders [0, 3, 4]
Fit with data beginning 0
Fit with Size: [5 6 7]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 1.60000000e-03]
[1.00000000e+00 4.62962963e-03 7.71604938e-04]
[1.00000000e+00 2.91545190e-03 4.16493128e-04]]
Data for Fitting: [4.77506965 4.77506965 4.77506965]
Fitting Results: (array([ 4.77506965e+00, 6.16262745e-08, -2.87234628e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05]))
Fit with Size: [5 6 7]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 1.60000000e-03]
[1.00000000e+00 4.62962963e-03 7.71604938e-04]
[1.00000000e+00 2.91545190e-03 4.16493128e-04]]
Data for Fitting: [ -49.58869407 -89.43660365 -145.04809918]
Fitting Results: (array([-3.39709086e+02, 1.43027892e+05, -5.33814216e+05]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05]))
Fit with Size: [5 6 7]
Orders: [0, 3, 4]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 1.60000000e-03]
[1.00000000e+00 4.62962963e-03 7.71604938e-04]
[1.00000000e+00 2.91545190e-03 4.16493128e-04]]
Data for Fitting: [ 89.00590339 153.42274715 243.3200823 ]
Fitting Results: (array([ 5.57991812e+02, -2.31205315e+05, 8.62910384e+05]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05]))
Fitting with 3 points, including orders [0, 3, 5]
Fit with data beginning 0
Fit with Size: [5 6 7]
Orders: [0, 3, 5]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 3.20000000e-04]
[1.00000000e+00 4.62962963e-03 1.28600823e-04]
[1.00000000e+00 2.91545190e-03 5.94990183e-05]]
Data for Fitting: [4.77506965 4.77506965 4.77506965]
Fitting Results: (array([ 4.77506965e+00, 2.92663879e-08, -6.73351613e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05]))
Fit with Size: [5 6 7]
Orders: [0, 3, 5]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 3.20000000e-04]
[1.00000000e+00 4.62962963e-03 1.28600823e-04]
[1.00000000e+00 2.91545190e-03 5.94990183e-05]]
Data for Fitting: [ -49.58869407 -89.43660365 -145.04809918]
Fitting Results: (array([-3.12248094e+02, 8.28883205e+04, -1.25139739e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05]))
Fit with Size: [5 6 7]
Orders: [0, 3, 5]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 3.20000000e-04]
[1.00000000e+00 4.62962963e-03 1.28600823e-04]
[1.00000000e+00 2.91545190e-03 5.94990183e-05]]
Data for Fitting: [ 89.00590339 153.42274715 243.3200823 ]
Fitting Results: (array([ 5.13601135e+02, -1.33989731e+05, 2.02288318e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05]))
Fitting with 3 points, including orders [0, 3, 6]
Fit with data beginning 0
Fit with Size: [5 6 7]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 6.40000000e-05]
[1.00000000e+00 4.62962963e-03 2.14334705e-05]
[1.00000000e+00 2.91545190e-03 8.49985975e-06]]
Data for Fitting: [4.77506965 4.77506965 4.77506965]
Fitting Results: (array([ 4.77506965e+00, 1.85859880e-08, -2.18204402e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06]))
Fit with Size: [5 6 7]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 6.40000000e-05]
[1.00000000e+00 4.62962963e-03 2.14334705e-05]
[1.00000000e+00 2.91545190e-03 8.49985975e-06]]
Data for Fitting: [ -49.58869407 -89.43660365 -145.04809918]
Fitting Results: (array([-2.94366916e+02, 6.30392190e+04, -4.05524266e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06]))
Fit with Size: [5 6 7]
Orders: [0, 3, 6]
Matrix A (Ax = y):
[[1.00000000e+00 8.00000000e-03 6.40000000e-05]
[1.00000000e+00 4.62962963e-03 2.14334705e-05]
[1.00000000e+00 2.91545190e-03 8.49985975e-06]]
Data for Fitting: [ 89.00590339 153.42274715 243.3200823 ]
Fitting Results: (array([ 4.84696220e+02, -1.01903670e+05, 6.55529752e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06]))
[Fitting Results Summary]
Sizes: [5, 6, 7]
Data Points Used: [2, 3, 3, 3, 3]
Orders Included:
[list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])]
Unrelaxed Formation Energy Fits By Size:
[list([4.775069647253691, 4.775069647202321]) list([4.775069647230661])
list([4.775069647148473]) list([4.7750696471632486])
list([4.775069647172872])]
Formation Energy Fits By Size:
[list([-144.1727431738784, -239.63143015039208])
list([-186.96664075196688]) list([-339.7090858515756])
list([-312.2480942619819]) list([-294.3669158020625])]
Relaxation Volume Fits By Size:
[list([241.90742264049504, 396.21633735443294]) list([311.08373441271704])
list([557.9918124577545]) list([513.6011347376499])
list([484.6962196445345])]
[Final Results]
[
{
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"instance-id" 1
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"source-unit" "eV"
"source-std-uncert-value" 1.1352735795336764e-06
}
"host-cauchy-stress" {
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0
0
0
0
]
"source-unit" "GPa"
}
"host-removed-atom" {
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}
"host-short-name" {
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}
"host-a" {
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"source-unit" "angstrom"
}
"host-b" {
"source-value" 3.0599102079900002
"source-unit" "angstrom"
}
"host-c" {
"source-value" 3.0599102079900002
"source-unit" "angstrom"
}
"host-alpha" {
"source-value" 90.0
"source-unit" "degree"
}
"host-beta" {
"source-value" 90.0
"source-unit" "degree"
}
"host-gamma" {
"source-value" 90.0
"source-unit" "degree"
}
"host-space-group" {
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}
"host-wyckoff-multiplicity-and-letter" {
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}
"host-wyckoff-coordinates" {
"source-value" [
[
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]
]
}
"host-wyckoff-species" {
"source-value" [
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}
"reservoir-cohesive-potential-energy" {
"source-value" 4.7750696471877125
"source-unit" "eV"
}
"reservoir-short-name" {
"source-value" [
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}
"reservoir-cauchy-stress" {
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"source-unit" "GPa"
}
"reservoir-a" {
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"source-unit" "angstrom"
}
"reservoir-b" {
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"source-unit" "angstrom"
}
"reservoir-c" {
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"source-unit" "angstrom"
}
"reservoir-alpha" {
"source-value" 90.0
"source-unit" "degree"
}
"reservoir-beta" {
"source-value" 90.0
"source-unit" "degree"
}
"reservoir-gamma" {
"source-value" 90.0
"source-unit" "degree"
}
"reservoir-space-group" {
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"reservoir-wyckoff-multiplicity-and-letter" {
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}
"reservoir-wyckoff-coordinates" {
"source-value" [
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]
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"reservoir-wyckoff-species" {
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}
{
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"instance-id" 2
"relaxed-formation-potential-energy" {
"source-value" -239.63143015039208
"source-unit" "eV"
"source-std-uncert-value" 100.07765570118353
}
"host-cauchy-stress" {
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0
0
0
0
0
0
]
"source-unit" "GPa"
}
"host-removed-atom" {
"source-value" 1
}
"host-short-name" {
"source-value" [
"bcc"
]
}
"host-a" {
"source-value" 3.0599102079900002
"source-unit" "angstrom"
}
"host-b" {
"source-value" 3.0599102079900002
"source-unit" "angstrom"
}
"host-c" {
"source-value" 3.0599102079900002
"source-unit" "angstrom"
}
"host-alpha" {
"source-value" 90.0
"source-unit" "degree"
}
"host-beta" {
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"source-unit" "degree"
}
"host-gamma" {
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}
"host-space-group" {
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"host-wyckoff-multiplicity-and-letter" {
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"host-wyckoff-coordinates" {
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"host-wyckoff-species" {
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"reservoir-cohesive-potential-energy" {
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"source-unit" "eV"
}
"reservoir-short-name" {
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"reservoir-cauchy-stress" {
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"source-unit" "GPa"
}
"reservoir-a" {
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"source-unit" "angstrom"
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"reservoir-b" {
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"reservoir-c" {
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"source-unit" "angstrom"
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"reservoir-alpha" {
"source-value" 90.0
"source-unit" "degree"
}
"reservoir-beta" {
"source-value" 90.0
"source-unit" "degree"
}
"reservoir-gamma" {
"source-value" 90.0
"source-unit" "degree"
}
"reservoir-space-group" {
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}
"reservoir-wyckoff-multiplicity-and-letter" {
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}
"reservoir-wyckoff-coordinates" {
"source-value" [
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]
}
"reservoir-wyckoff-species" {
"source-value" [
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}
}
{
"property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt"
"instance-id" 3
"relaxation-volume" {
"source-value" 396.21633735443294
"source-unit" "angstrom^3"
"source-std-uncert-value" 161.77547510351957
}
"host-cauchy-stress" {
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0
0
]
"source-unit" "GPa"
}
"host-removed-atom" {
"source-value" 1
}
"host-short-name" {
"source-value" [
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]
}
"host-a" {
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"source-unit" "angstrom"
}
"host-b" {
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"source-unit" "angstrom"
}
"host-c" {
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"source-unit" "angstrom"
}
"host-alpha" {
"source-value" 90.0
"source-unit" "degree"
}
"host-beta" {
"source-value" 90.0
"source-unit" "degree"
}
"host-gamma" {
"source-value" 90.0
"source-unit" "degree"
}
"host-space-group" {
"source-value" "Im-3m"
}
"host-wyckoff-multiplicity-and-letter" {
"source-value" [
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]
}
"host-wyckoff-coordinates" {
"source-value" [
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]
]
}
"host-wyckoff-species" {
"source-value" [
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]
}
}
]