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: Na bcc Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 [4.373279646039009]
CELL_SIZE_MIN: 5
CELL_SIZE_MAX: 7
Smallest System Size: 250
Largest System Size: 686
[Calculation]
Supercell Size:
5
Unrelaxed Cell:
[[21.86639823 0. 0. ]
[ 0. 21.86639823 0. ]
[ 0. 0. 21.86639823]]
Unrelaxed Cell Vector:
[21.866398230195045, 0.0, 21.866398230195045, 0.0, 0.0, 21.866398230195045]
Unrelaxed Cell Energy:
-283.2009191521612
Energy of Unrelaxed Cell With Vacancy:
-283.2009191521612
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 19:08:32 -280.935312 0.108524
FIRE: 1 19:08:32 -280.936947 0.107501
FIRE: 2 19:08:32 -280.940148 0.105475
FIRE: 3 19:08:33 -280.944783 0.102487
FIRE: 4 19:08:33 -280.950662 0.098593
FIRE: 5 19:08:34 -280.957553 0.093870
FIRE: 6 19:08:34 -280.965198 0.088406
FIRE: 7 19:08:34 -280.973327 0.082305
FIRE: 8 19:08:35 -280.982561 0.074948
FIRE: 9 19:08:36 -280.992672 0.066251
FIRE: 10 19:08:36 -281.003282 0.056192
FIRE: 11 19:08:37 -281.013859 0.044848
FIRE: 12 19:08:37 -281.023738 0.032440
FIRE: 13 19:08:37 -281.032163 0.028120
FIRE: 14 19:08:38 -281.038337 0.022545
FIRE: 15 19:08:39 -281.041564 0.020191
FIRE: 16 19:08:39 -281.041584 0.022059
FIRE: 17 19:08:40 -281.041764 0.021749
FIRE: 18 19:08:40 -281.042111 0.021130
FIRE: 19 19:08:41 -281.042603 0.020206
FIRE: 20 19:08:41 -281.043206 0.018982
FIRE: 21 19:08:42 -281.043880 0.017465
FIRE: 22 19:08:42 -281.044583 0.015665
FIRE: 23 19:08:43 -281.045275 0.013594
FIRE: 24 19:08:44 -281.045979 0.011017
FIRE: 25 19:08:45 -281.046633 0.007878
FIRE: 26 19:08:45 -281.047161 0.004720
FIRE: 27 19:08:46 -281.047482 0.004177
FIRE: 28 19:08:47 -281.047546 0.004011
FIRE: 29 19:08:47 -281.047552 0.003953
FIRE: 30 19:08:47 -281.047564 0.003838
FIRE: 31 19:08:48 -281.047581 0.003667
FIRE: 32 19:08:49 -281.047602 0.003443
FIRE: 33 19:08:50 -281.047626 0.003169
FIRE: 34 19:08:50 -281.047652 0.002847
FIRE: 35 19:08:50 -281.047679 0.002483
FIRE: 36 19:08:51 -281.047708 0.002038
FIRE: 37 19:08:51 -281.047737 0.001783
FIRE: 38 19:08:51 -281.047764 0.001551
FIRE: 39 19:08:52 -281.047785 0.001262
FIRE: 40 19:08:52 -281.047799 0.000908
Relaxation Completed. Steps: 40
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.019903
Iterations: 344
Function evaluations: 636
Current VFE: 1.019903026937527
Energy of Supercell: -283.2009191521612
Unrelaxed Cell Volume: 10455.185908098445
Current Relaxed Cell Volume: 10446.433625923057
Current Relaxation Volume: 8.752282175388245
Current Cell:
[[2.18602946e+01 0.00000000e+00 0.00000000e+00]
[3.81641241e-05 2.18602945e+01 0.00000000e+00]
[2.11086359e-05 7.96480079e-05 2.18602957e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 19:14:55 -281.048212 0.001627
FIRE: 1 19:14:56 -281.048213 0.001612
FIRE: 2 19:14:56 -281.048214 0.001581
FIRE: 3 19:14:57 -281.048216 0.001535
FIRE: 4 19:14:57 -281.048218 0.001475
FIRE: 5 19:14:58 -281.048220 0.001403
FIRE: 6 19:14:59 -281.048223 0.001320
FIRE: 7 19:15:00 -281.048226 0.001229
FIRE: 8 19:15:00 -281.048230 0.001120
FIRE: 9 19:15:01 -281.048234 0.000994
Relaxation Completed. Steps: 9
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.019882
Iterations: 290
Function evaluations: 552
Current VFE: 1.0198817345157636
Energy of Supercell: -283.2009191521612
Unrelaxed Cell Volume: 10455.185908098445
Current Relaxed Cell Volume: 10446.385214183572
Current Relaxation Volume: 8.800693914872681
Current Cell:
[[2.18602616e+01 0.00000000e+00 0.00000000e+00]
[1.33185153e-05 2.18602610e+01 0.00000000e+00]
[3.43825667e-05 1.34679063e-06 2.18602608e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 19:20:17 -281.048234 0.000998
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.019882
Iterations: 213
Function evaluations: 432
Step Time Energy fmax
FIRE: 0 19:23:50 -281.048234 0.000998
FIRE: 1 19:23:50 -281.048234 0.000993
FIRE: 2 19:23:50 -281.048235 0.000983
FIRE: 3 19:23:51 -281.048235 0.000969
FIRE: 4 19:23:51 -281.048236 0.000950
FIRE: 5 19:23:52 -281.048238 0.000926
FIRE: 6 19:23:52 -281.048239 0.000898
FIRE: 7 19:23:52 -281.048241 0.000866
FIRE: 8 19:23:52 -281.048243 0.000825
FIRE: 9 19:23:53 -281.048245 0.000775
FIRE: 10 19:23:53 -281.048248 0.000714
FIRE: 11 19:23:54 -281.048251 0.000641
FIRE: 12 19:23:54 -281.048255 0.000554
FIRE: 13 19:23:54 -281.048258 0.000453
FIRE: 14 19:23:55 -281.048261 0.000338
FIRE: 15 19:23:55 -281.048264 0.000211
FIRE: 16 19:23:56 -281.048266 0.000102
FIRE: 17 19:23:56 -281.048267 0.000052
FIRE: 18 19:23:56 -281.048267 0.000051
FIRE: 19 19:23:57 -281.048267 0.000049
FIRE: 20 19:23:57 -281.048267 0.000047
Optimization terminated successfully.
Current function value: 1.019848
Iterations: 223
Function evaluations: 502
---------------
Calculation Completed.
Number Of Atoms in Supercell: 250
Vacancy Formation Energy (relaxed): 1.0198482662754031
Vacancy Formation Energy (unrelaxed): 1.132803676608944
Unrelaxed Cell Volume: 10455.185908098445
Relaxed Cell Volume: 10446.385214183572
Relaxation Volume: 8.800693914872681
Relaxed Cell Vector:
[21.86015347686336, 1.3453592676254026e-05, 21.86015380679779, 3.4111939180737886e-05, 1.3782498365344457e-06, 21.86015332972937]
Unrelaxed Cell Vector:
[21.866398230195045, 0.0, 21.866398230195045, 0.0, 0.0, 21.866398230195045]
Relaxed Cell:
[[2.18601535e+01 0.00000000e+00 0.00000000e+00]
[1.34535927e-05 2.18601538e+01 0.00000000e+00]
[3.41119392e-05 1.37824984e-06 2.18601533e+01]]
Unrelaxed Cell:
[[21.86639823 0. 0. ]
[ 0. 21.86639823 0. ]
[ 0. 0. 21.86639823]]
Supercell Size:
6
Unrelaxed Cell:
[[26.23967788 0. 0. ]
[ 0. 26.23967788 0. ]
[ 0. 0. 26.23967788]]
Unrelaxed Cell Vector:
[26.239677876234055, 0.0, 26.239677876234055, 0.0, 0.0, 26.239677876234055]
Unrelaxed Cell Energy:
-489.37118829495796
Energy of Unrelaxed Cell With Vacancy:
-489.37118829495796
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 19:28:06 -487.105581 0.108524
FIRE: 1 19:28:06 -487.107216 0.107501
FIRE: 2 19:28:07 -487.110418 0.105475
FIRE: 3 19:28:07 -487.115052 0.102487
FIRE: 4 19:28:08 -487.120931 0.098593
FIRE: 5 19:28:08 -487.127822 0.093870
FIRE: 6 19:28:09 -487.135468 0.088406
FIRE: 7 19:28:09 -487.143596 0.082305
FIRE: 8 19:28:10 -487.152830 0.074948
FIRE: 9 19:28:10 -487.162941 0.066251
FIRE: 10 19:28:11 -487.173552 0.056192
FIRE: 11 19:28:11 -487.184130 0.044848
FIRE: 12 19:28:12 -487.194010 0.032440
FIRE: 13 19:28:13 -487.202436 0.028122
FIRE: 14 19:28:13 -487.208607 0.022549
FIRE: 15 19:28:14 -487.211822 0.020152
FIRE: 16 19:28:14 -487.211826 0.022022
FIRE: 17 19:28:15 -487.212007 0.021715
FIRE: 18 19:28:15 -487.212357 0.021103
FIRE: 19 19:28:15 -487.212852 0.020189
FIRE: 20 19:28:16 -487.213460 0.018978
FIRE: 21 19:28:16 -487.214142 0.017477
FIRE: 22 19:28:17 -487.214857 0.015695
FIRE: 23 19:28:17 -487.215564 0.013645
FIRE: 24 19:28:18 -487.216293 0.011095
FIRE: 25 19:28:18 -487.216985 0.007991
FIRE: 26 19:28:19 -487.217571 0.004796
FIRE: 27 19:28:20 -487.217977 0.004589
FIRE: 28 19:28:20 -487.218158 0.003772
FIRE: 29 19:28:20 -487.218120 0.007102
FIRE: 30 19:28:21 -487.218132 0.006983
FIRE: 31 19:28:22 -487.218157 0.006747
FIRE: 32 19:28:22 -487.218192 0.006400
FIRE: 33 19:28:22 -487.218236 0.005948
FIRE: 34 19:28:23 -487.218285 0.005402
FIRE: 35 19:28:23 -487.218339 0.004773
FIRE: 36 19:28:24 -487.218392 0.004077
FIRE: 37 19:28:24 -487.218449 0.003505
FIRE: 38 19:28:25 -487.218505 0.002982
FIRE: 39 19:28:25 -487.218555 0.002354
FIRE: 40 19:28:26 -487.218591 0.001621
FIRE: 41 19:28:26 -487.218611 0.001157
FIRE: 42 19:28:27 -487.218615 0.001768
FIRE: 43 19:28:28 -487.218616 0.001741
FIRE: 44 19:28:28 -487.218619 0.001687
FIRE: 45 19:28:29 -487.218621 0.001608
FIRE: 46 19:28:29 -487.218625 0.001504
FIRE: 47 19:28:30 -487.218630 0.001378
FIRE: 48 19:28:30 -487.218634 0.001232
FIRE: 49 19:28:31 -487.218639 0.001086
FIRE: 50 19:28:31 -487.218645 0.001020
WARNING: Max number of steps exceeded. Structure may be unstable.
Relaxation Completed. Steps: 50
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.019494
Iterations: 342
Function evaluations: 639
Current VFE: 1.0194944577806382
Energy of Supercell: -489.37118829495796
Unrelaxed Cell Volume: 18066.56124919413
Current Relaxed Cell Volume: 18057.721759064607
Current Relaxation Volume: 8.839490129521437
Current Cell:
[[ 2.62353965e+01 0.00000000e+00 0.00000000e+00]
[-2.31464309e-06 2.62353984e+01 0.00000000e+00]
[ 1.70071388e-06 6.27893242e-07 2.62353983e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 19:34:31 -487.218890 0.001069
FIRE: 1 19:34:31 -487.218891 0.001063
FIRE: 2 19:34:32 -487.218892 0.001053
FIRE: 3 19:34:32 -487.218893 0.001037
FIRE: 4 19:34:33 -487.218896 0.001016
FIRE: 5 19:34:33 -487.218898 0.000990
Relaxation Completed. Steps: 5
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.019487
Iterations: 149
Function evaluations: 325
Current VFE: 1.0194865326019453
Energy of Supercell: -489.37118829495796
Unrelaxed Cell Volume: 18066.56124919413
Current Relaxed Cell Volume: 18057.71344998202
Current Relaxation Volume: 8.84779921210793
Current Cell:
[[ 2.62353931e+01 0.00000000e+00 0.00000000e+00]
[-2.35863211e-06 2.62353942e+01 0.00000000e+00]
[ 1.67086471e-06 6.43767969e-07 2.62353938e+01]]
==========
Loop: 2
Position Relaxation...
Step Time Energy fmax
FIRE: 0 19:37:32 -487.218898 0.000990
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.019487
Iterations: 116
Function evaluations: 285
Step Time Energy fmax
FIRE: 0 19:40:01 -487.218898 0.000990
FIRE: 1 19:40:02 -487.218899 0.000986
FIRE: 2 19:40:02 -487.218899 0.000976
FIRE: 3 19:40:03 -487.218901 0.000961
FIRE: 4 19:40:03 -487.218902 0.000941
FIRE: 5 19:40:04 -487.218904 0.000917
FIRE: 6 19:40:04 -487.218907 0.000888
FIRE: 7 19:40:04 -487.218909 0.000854
FIRE: 8 19:40:05 -487.218912 0.000812
FIRE: 9 19:40:05 -487.218915 0.000760
FIRE: 10 19:40:06 -487.218919 0.000696
FIRE: 11 19:40:06 -487.218923 0.000619
FIRE: 12 19:40:07 -487.218927 0.000549
FIRE: 13 19:40:07 -487.218932 0.000520
FIRE: 14 19:40:08 -487.218936 0.000476
FIRE: 15 19:40:08 -487.218941 0.000409
FIRE: 16 19:40:09 -487.218945 0.000311
FIRE: 17 19:40:09 -487.218948 0.000171
FIRE: 18 19:40:10 -487.218949 0.000135
FIRE: 19 19:40:10 -487.218949 0.000131
FIRE: 20 19:40:11 -487.218949 0.000124
Optimization terminated successfully.
Current function value: 1.019436
Iterations: 200
Function evaluations: 468
---------------
Calculation Completed.
Number Of Atoms in Supercell: 432
Vacancy Formation Energy (relaxed): 1.0194356839568286
Vacancy Formation Energy (unrelaxed): 1.1328036766088303
Unrelaxed Cell Volume: 18066.56124919413
Relaxed Cell Volume: 18057.71344998202
Relaxation Volume: 8.84779921210793
Relaxed Cell Vector:
[26.23531462265044, -2.425294099061626e-06, 26.23531434280342, 1.6526504676353948e-06, 6.511887330197559e-07, 26.235313748101916]
Unrelaxed Cell Vector:
[26.239677876234055, 0.0, 26.239677876234055, 0.0, 0.0, 26.239677876234055]
Relaxed Cell:
[[ 2.62353146e+01 0.00000000e+00 0.00000000e+00]
[-2.42529410e-06 2.62353143e+01 0.00000000e+00]
[ 1.65265047e-06 6.51188733e-07 2.62353137e+01]]
Unrelaxed Cell:
[[26.23967788 0. 0. ]
[ 0. 26.23967788 0. ]
[ 0. 0. 26.23967788]]
Supercell Size:
7
Unrelaxed Cell:
[[30.61295752 0. 0. ]
[ 0. 30.61295752 0. ]
[ 0. 0. 30.61295752]]
Unrelaxed Cell Vector:
[30.612957522273064, 0.0, 30.612957522273064, 0.0, 0.0, 30.612957522273064]
Unrelaxed Cell Energy:
-777.103322153613
Energy of Unrelaxed Cell With Vacancy:
-777.103322153613
==========
Loop: 0
Position Relaxation...
Step Time Energy fmax
FIRE: 0 19:44:32 -774.837715 0.108524
FIRE: 1 19:44:32 -774.839350 0.107501
FIRE: 2 19:44:33 -774.842551 0.105475
FIRE: 3 19:44:34 -774.847186 0.102487
FIRE: 4 19:44:34 -774.853065 0.098593
FIRE: 5 19:44:35 -774.859956 0.093870
FIRE: 6 19:44:35 -774.867601 0.088406
FIRE: 7 19:44:36 -774.875730 0.082305
FIRE: 8 19:44:36 -774.884964 0.074948
FIRE: 9 19:44:37 -774.895075 0.066251
FIRE: 10 19:44:37 -774.905686 0.056192
FIRE: 11 19:44:38 -774.916263 0.044848
FIRE: 12 19:44:39 -774.926144 0.032440
FIRE: 13 19:44:40 -774.934570 0.028122
FIRE: 14 19:44:41 -774.940741 0.022549
FIRE: 15 19:44:41 -774.943956 0.020151
FIRE: 16 19:44:42 -774.943958 0.022018
FIRE: 17 19:44:43 -774.944139 0.021711
FIRE: 18 19:44:43 -774.944488 0.021099
FIRE: 19 19:44:44 -774.944983 0.020186
FIRE: 20 19:44:44 -774.945590 0.018975
FIRE: 21 19:44:45 -774.946272 0.017474
FIRE: 22 19:44:45 -774.946986 0.015693
FIRE: 23 19:44:46 -774.947693 0.013644
FIRE: 24 19:44:46 -774.948421 0.011095
FIRE: 25 19:44:47 -774.949114 0.007993
FIRE: 26 19:44:48 -774.949701 0.004724
FIRE: 27 19:44:48 -774.950114 0.004514
FIRE: 28 19:44:49 -774.950307 0.003751
FIRE: 29 19:44:49 -774.950295 0.007092
FIRE: 30 19:44:50 -774.950308 0.006973
FIRE: 31 19:44:50 -774.950335 0.006738
FIRE: 32 19:44:51 -774.950373 0.006391
FIRE: 33 19:44:51 -774.950420 0.005940
FIRE: 34 19:44:52 -774.950475 0.005394
FIRE: 35 19:44:52 -774.950533 0.004766
FIRE: 36 19:44:53 -774.950593 0.004071
FIRE: 37 19:44:53 -774.950657 0.003504
FIRE: 38 19:44:54 -774.950722 0.002987
FIRE: 39 19:44:54 -774.950782 0.002371
FIRE: 40 19:44:55 -774.950831 0.001655
FIRE: 41 19:44:55 -774.950866 0.001221
FIRE: 42 19:44:55 -774.950886 0.001765
FIRE: 43 19:44:56 -774.950898 0.002324
FIRE: 44 19:44:56 -774.950911 0.002535
FIRE: 45 19:44:57 -774.950930 0.002381
FIRE: 46 19:44:58 -774.950959 0.001882
FIRE: 47 19:44:59 -774.950987 0.001445
FIRE: 48 19:44:59 -774.951002 0.000884
Relaxation Completed. Steps: 48
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.019353
Iterations: 439
Function evaluations: 792
Current VFE: 1.0193529606227685
Energy of Supercell: -777.103322153613
Unrelaxed Cell Volume: 28689.03013182216
Current Relaxed Cell Volume: 28679.94563808175
Current Relaxation Volume: 9.084493740410835
Current Cell:
[[3.06097260e+01 0.00000000e+00 0.00000000e+00]
[1.65840773e-07 3.06097261e+01 0.00000000e+00]
[1.15872914e-07 4.43405104e-07 3.06097257e+01]]
==========
Loop: 1
Position Relaxation...
Step Time Energy fmax
FIRE: 0 19:53:21 -774.951166 0.000613
Relaxation Completed. Steps: 0
Cell Size Relaxation...
Optimization terminated successfully.
Current function value: 1.019353
Iterations: 106
Function evaluations: 275
Step Time Energy fmax
FIRE: 0 19:55:47 -774.951166 0.000613
FIRE: 1 19:55:47 -774.951166 0.000610
FIRE: 2 19:55:48 -774.951167 0.000602
FIRE: 3 19:55:48 -774.951169 0.000591
FIRE: 4 19:55:49 -774.951171 0.000576
FIRE: 5 19:55:49 -774.951174 0.000557
FIRE: 6 19:55:49 -774.951177 0.000534
FIRE: 7 19:55:50 -774.951180 0.000507
FIRE: 8 19:55:50 -774.951183 0.000472
FIRE: 9 19:55:50 -774.951186 0.000428
FIRE: 10 19:55:51 -774.951190 0.000372
FIRE: 11 19:55:51 -774.951192 0.000332
FIRE: 12 19:55:52 -774.951194 0.000305
FIRE: 13 19:55:52 -774.951195 0.000245
FIRE: 14 19:55:53 -774.951196 0.000240
FIRE: 15 19:55:53 -774.951196 0.000237
FIRE: 16 19:55:54 -774.951196 0.000232
FIRE: 17 19:55:54 -774.951196 0.000224
FIRE: 18 19:55:55 -774.951196 0.000214
FIRE: 19 19:55:55 -774.951196 0.000201
FIRE: 20 19:55:56 -774.951197 0.000186
Optimization terminated successfully.
Current function value: 1.019322
Iterations: 186
Function evaluations: 446
---------------
Calculation Completed.
Number Of Atoms in Supercell: 686
Vacancy Formation Energy (relaxed): 1.01932194693768
Vacancy Formation Energy (unrelaxed): 1.1328036766090008
Unrelaxed Cell Volume: 28689.03013182216
Relaxed Cell Volume: 28679.94563808175
Relaxation Volume: 9.084493740410835
Relaxed Cell Vector:
[30.609743347173364, 1.6917815255669663e-07, 30.60974426338398, 1.1771295801672073e-07, 4.408773044985821e-07, 30.609744256222704]
Unrelaxed Cell Vector:
[30.612957522273064, 0.0, 30.612957522273064, 0.0, 0.0, 30.612957522273064]
Relaxed Cell:
[[3.06097433e+01 0.00000000e+00 0.00000000e+00]
[1.69178153e-07 3.06097443e+01 0.00000000e+00]
[1.17712958e-07 4.40877304e-07 3.06097443e+01]]
Unrelaxed Cell:
[[30.61295752 0. 0. ]
[ 0. 30.61295752 0. ]
[ 0. 0. 30.61295752]]
[Calculation Results Summary]
Sizes: [5, 6, 7]
Unrelaxed Formation Energy By Size:
[1.132803676608944, 1.1328036766088303, 1.1328036766090008]
Formation Energy By Size:
[1.0198482662754031, 1.0194356839568286, 1.01932194693768]
Relaxation Volume By Size:
[8.800693914872681, 8.84779921210793, 9.084493740410835]
[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: [1.13280368 1.13280368]
Fitting Results: (array([1.13280368e+00, 3.36344857e-11]), 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: [1.01984827 1.01943568]
Fitting Results: (array([1.01886895, 0.12241453]), 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: [8.80069391 8.84779921]
Fitting Results: (array([ 8.91250429, -13.97629698]), 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: [1.13280368 1.13280368]
Fitting Results: (array([ 1.13280368e+00, -9.94716224e-11]), 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: [1.01943568 1.01932195]
Fitting Results: (array([1.0191285 , 0.06635077]), 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: [8.84779921 9.08449374]
Fitting Results: (array([ 9.48706081, -138.08050561]), 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: [1.13280368 1.13280368 1.13280368]
Fitting Results: (array([ 1.13280368e+00, -4.92779393e-12]), array([1.47552664e-26]), 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: [1.01984827 1.01943568 1.01932195]
Fitting Results: (array([1.01898531, 0.10614124]), array([2.6130107e-09]), 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: [8.80069391 8.84779921 9.08449374]
Fitting Results: (array([ 9.17007658, -49.99928008]), array([0.01280412]), 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: [1.13280368 1.13280368 1.13280368]
Fitting Results: (array([ 1.13280368e+00, -8.14003833e-10, 3.44910237e-09]), 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: [1.01984827 1.01943568 1.01932195]
Fitting Results: (array([ 1.01940062, -0.23433468, 1.45145358]), 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: [8.80069391 8.84779921 9.08449374]
Fitting Results: (array([ 10.08941846, -803.68570162, 3212.97567015]), 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: [1.13280368 1.13280368 1.13280368]
Fitting Results: (array([ 1.13280368e+00, -4.25427558e-10, 8.08558027e-09]), 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: [1.01984827 1.01943568 1.01932195]
Fitting Results: (array([ 1.01932595, -0.07081375, 3.40257933]), 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: [8.80069391 8.84779921 9.08449374]
Fitting Results: (array([ 9.92413343, -441.71148908, 7532.03875141]), 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: [1.13280368 1.13280368 1.13280368]
Fitting Results: (array([ 1.13280368e+00, -2.97177721e-10, 2.62019007e-08]), 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: [1.01984827 1.01943568 1.01932195]
Fitting Results: (array([ 1.01927733, -0.01684357, 11.02630147]), 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: [8.80069391 8.84779921 9.08449374]
Fitting Results: (array([ 9.81650836e+00, -3.22241684e+02, 2.44081098e+04]), 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:
[[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]]
Unrelaxed Formation Energy Fits By Size:
[[1.1328036766086746, 1.1328036766092906], [1.1328036766089509], [1.1328036766099374], [1.13280367660976], [1.132803676609645]]
Formation Energy Fits By Size:
[[1.0188689500027426, 1.0191285044484197], [1.0189853076304878], [1.019400617980177], [1.0193259508893597], [1.0192773315388306]]
Relaxation Volume Fits By Size:
[[8.91250429072778, 9.487060812170109], [9.170076584148022], [10.08941845561771], [9.924133427059168], [9.816508358868694]]
[Final Results]
[
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"host-alpha" {
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"reservoir-short-name" {
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{
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"host-space-group" {
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]