| Title: |
Sample calculation |
| Program: |
Siesta v4.1-b4 |
| Author: |
John Doe |
| Formula: |
Fe |
| Calculation type: |
Single point |
| Method(s): |
DFT |
| Functional: |
|
SETTINGS
| Parameter |
Value |
Units |
| SystemName |
bcc Fe ferro GGA
|
|
| SystemLabel |
fe
|
|
| LongOutput |
false
|
|
| NumberOfSpecies |
1 |
|
| WriteDenChar |
false
|
|
| WriteMullikenPop |
1 |
|
| MatelNRTAB |
1024 |
|
| MeshCutOff |
150 |
Ry |
| NetCharge |
0 |
e |
| MaxSCFIterations |
1000 |
|
| MinSCFIterations |
0 |
|
| DM.NumberPulay |
3 |
|
| DM.NumberBroyden |
0 |
|
| DM.MixSCF1 |
true
|
|
| DM.PulayOnFile |
false
|
|
| DM.MixingWeight |
0.1 |
|
| DM.OccupancyTolerance |
0 |
|
| DM.NumberKick |
0 |
|
| DM.KickMixingWeight |
0.5 |
|
| SCF.Harris.Converge |
false
|
|
| SCF.Harris.Tolerance |
0.0001 |
eV |
| SCF.DM.Converge |
true
|
|
| SCF.DM.Tolerance |
0.001 |
e * ų |
| SCF.EDM.Converge |
false
|
|
| SCF.EDM.Tolerance |
0.001 |
e * eV * ų |
| SCF.H.Converge |
true
|
|
| SCF.H.Tolerance |
0.001 |
eV |
| SCF.FreeE.Converge |
false
|
|
| SCF.FreeE.Tolerance |
0.0001 |
eV |
| DM.InitSpinAF |
false
|
|
| DM.UseSaveDM |
true
|
|
| NeglNonOverlapInt |
false
|
|
| SolutionMethod |
diagon
|
|
| ElectronicTemperature |
0.001837 |
Ry |
| FixSpin |
false
|
|
| TotalSpin |
0 |
e * spin (1/2) |
| MD.BulkModulus |
0.006798 |
Ry / Bohr³ |
ATOM INFO
Atomic coordinates [Å]
Lattice vectors
|
|
|
| 1.435 |
1.435 |
1.435 |
| 1.435 |
-1.435 |
1.435 |
| 1.435 |
1.435 |
-1.435 |
| Coordinates |
| x |
y |
z |
Weight |
| -0.5346959 |
0.0000000 |
-0.5346959 |
0.00091033 |
| -0.5346959 |
0.0891160 |
-0.4455799 |
0.00091033 |
| -0.5346959 |
0.1782320 |
-0.3564639 |
0.00091033 |
| -0.5346959 |
0.2673479 |
-0.2673479 |
0.00091033 |
| -0.5346959 |
0.3564639 |
-0.1782320 |
0.00091033 |
| -0.5346959 |
0.4455799 |
-0.0891160 |
0.00091033 |
| -0.5346959 |
0.5346959 |
0.0000000 |
0.00091033 |
| -0.5346959 |
0.6238118 |
0.0891160 |
0.00091033 |
| -0.5346959 |
0.7129278 |
0.1782320 |
0.00091033 |
| -0.5346959 |
0.8020438 |
0.2673479 |
0.00091033 |
| -0.5346959 |
0.8911598 |
0.3564639 |
0.00091033 |
| -0.5346959 |
0.9802758 |
0.4455799 |
0.00091033 |
| -0.5346959 |
1.0693917 |
0.5346959 |
0.00091033 |
| -0.4455799 |
-0.0891160 |
-0.5346959 |
0.00091033 |
| -0.4455799 |
0.0000000 |
-0.4455799 |
0.00091033 |
| -0.4455799 |
0.0891160 |
-0.3564639 |
0.00091033 |
| -0.4455799 |
0.1782320 |
-0.2673479 |
0.00091033 |
| -0.4455799 |
0.2673479 |
-0.1782320 |
0.00091033 |
| -0.4455799 |
0.3564639 |
-0.0891160 |
0.00091033 |
| -0.4455799 |
0.4455799 |
0.0000000 |
0.00091033 |
| -0.4455799 |
0.5346959 |
0.0891160 |
0.00091033 |
| -0.4455799 |
0.6238118 |
0.1782320 |
0.00091033 |
| -0.4455799 |
0.7129278 |
0.2673479 |
0.00091033 |
| -0.4455799 |
0.8020438 |
0.3564639 |
0.00091033 |
| -0.4455799 |
0.8911598 |
0.4455799 |
0.00091033 |
| -0.4455799 |
0.9802758 |
0.5346959 |
0.00091033 |
| -0.3564639 |
-0.1782320 |
-0.5346959 |
0.00091033 |
| -0.3564639 |
-0.0891160 |
-0.4455799 |
0.00091033 |
| -0.3564639 |
0.0000000 |
-0.3564639 |
0.00091033 |
| -0.3564639 |
0.0891160 |
-0.2673479 |
0.00091033 |
| -0.3564639 |
0.1782320 |
-0.1782320 |
0.00091033 |
| -0.3564639 |
0.2673479 |
-0.0891160 |
0.00091033 |
| -0.3564639 |
0.3564639 |
0.0000000 |
0.00091033 |
| -0.3564639 |
0.4455799 |
0.0891160 |
0.00091033 |
| -0.3564639 |
0.5346959 |
0.1782320 |
0.00091033 |
| -0.3564639 |
0.6238118 |
0.2673479 |
0.00091033 |
| -0.3564639 |
0.7129278 |
0.3564639 |
0.00091033 |
| -0.3564639 |
0.8020438 |
0.4455799 |
0.00091033 |
| -0.3564639 |
0.8911598 |
0.5346959 |
0.00091033 |
| -0.2673479 |
-0.2673479 |
-0.5346959 |
0.00091033 |
| -0.2673479 |
-0.1782320 |
-0.4455799 |
0.00091033 |
| -0.2673479 |
-0.0891160 |
-0.3564639 |
0.00091033 |
| -0.2673479 |
0.0000000 |
-0.2673479 |
0.00091033 |
| -0.2673479 |
0.0891160 |
-0.1782320 |
0.00091033 |
| -0.2673479 |
0.1782320 |
-0.0891160 |
0.00091033 |
| -0.2673479 |
0.2673479 |
0.0000000 |
0.00091033 |
| -0.2673479 |
0.3564639 |
0.0891160 |
0.00091033 |
| -0.2673479 |
0.4455799 |
0.1782320 |
0.00091033 |
| -0.2673479 |
0.5346959 |
0.2673479 |
0.00091033 |
| -0.2673479 |
0.6238118 |
0.3564639 |
0.00091033 |
| -0.2673479 |
0.7129278 |
0.4455799 |
0.00091033 |
| -0.2673479 |
0.8020438 |
0.5346959 |
0.00091033 |
| -0.1782320 |
-0.3564639 |
-0.5346959 |
0.00091033 |
| -0.1782320 |
-0.2673479 |
-0.4455799 |
0.00091033 |
| -0.1782320 |
-0.1782320 |
-0.3564639 |
0.00091033 |
| -0.1782320 |
-0.0891160 |
-0.2673479 |
0.00091033 |
| -0.1782320 |
0.0000000 |
-0.1782320 |
0.00091033 |
| -0.1782320 |
0.0891160 |
-0.0891160 |
0.00091033 |
| -0.1782320 |
0.1782320 |
0.0000000 |
0.00091033 |
| -0.1782320 |
0.2673479 |
0.0891160 |
0.00091033 |
| -0.1782320 |
0.3564639 |
0.1782320 |
0.00091033 |
| -0.1782320 |
0.4455799 |
0.2673479 |
0.00091033 |
| -0.1782320 |
0.5346959 |
0.3564639 |
0.00091033 |
| -0.1782320 |
0.6238118 |
0.4455799 |
0.00091033 |
| -0.1782320 |
0.7129278 |
0.5346959 |
0.00091033 |
| -0.0891160 |
-0.4455799 |
-0.5346959 |
0.00091033 |
| -0.0891160 |
-0.3564639 |
-0.4455799 |
0.00091033 |
| -0.0891160 |
-0.2673479 |
-0.3564639 |
0.00091033 |
| -0.0891160 |
-0.1782320 |
-0.2673479 |
0.00091033 |
| -0.0891160 |
-0.0891160 |
-0.1782320 |
0.00091033 |
| -0.0891160 |
0.0000000 |
-0.0891160 |
0.00091033 |
| -0.0891160 |
0.0891160 |
0.0000000 |
0.00091033 |
| -0.0891160 |
0.1782320 |
0.0891160 |
0.00091033 |
| -0.0891160 |
0.2673479 |
0.1782320 |
0.00091033 |
| -0.0891160 |
0.3564639 |
0.2673479 |
0.00091033 |
| -0.0891160 |
0.4455799 |
0.3564639 |
0.00091033 |
| -0.0891160 |
0.5346959 |
0.4455799 |
0.00091033 |
| -0.0891160 |
0.6238118 |
0.5346959 |
0.00091033 |
| 0.0000000 |
-0.5346959 |
-0.5346959 |
0.00091033 |
| 0.0000000 |
-0.4455799 |
-0.4455799 |
0.00091033 |
| 0.0000000 |
-0.3564639 |
-0.3564639 |
0.00091033 |
| 0.0000000 |
-0.2673479 |
-0.2673479 |
0.00091033 |
| 0.0000000 |
-0.1782320 |
-0.1782320 |
0.00091033 |
| 0.0000000 |
-0.0891160 |
-0.0891160 |
0.00091033 |
| 0.0000000 |
0.0000000 |
0.0000000 |
0.00045517 |
| -0.4455799 |
0.0000000 |
-0.6238118 |
0.00091033 |
| -0.4455799 |
0.0891160 |
-0.5346959 |
0.00091033 |
| -0.4455799 |
0.1782320 |
-0.4455799 |
0.00091033 |
| -0.4455799 |
0.2673479 |
-0.3564639 |
0.00091033 |
| -0.4455799 |
0.3564639 |
-0.2673479 |
0.00091033 |
| -0.4455799 |
0.4455799 |
-0.1782320 |
0.00091033 |
| -0.4455799 |
0.5346959 |
-0.0891160 |
0.00091033 |
| -0.4455799 |
0.6238118 |
0.0000000 |
0.00091033 |
| -0.4455799 |
0.7129278 |
0.0891160 |
0.00091033 |
| -0.4455799 |
0.8020438 |
0.1782320 |
0.00091033 |
| -0.4455799 |
0.8911598 |
0.2673479 |
0.00091033 |
| -0.4455799 |
0.9802758 |
0.3564639 |
0.00091033 |
| -0.4455799 |
1.0693917 |
0.4455799 |
0.00091033 |
| -0.3564639 |
-0.0891160 |
-0.6238118 |
0.00091033 |
| -0.3564639 |
0.0000000 |
-0.5346959 |
0.00091033 |
| -0.3564639 |
0.0891160 |
-0.4455799 |
0.00091033 |
| -0.3564639 |
0.1782320 |
-0.3564639 |
0.00091033 |
| -0.3564639 |
0.2673479 |
-0.2673479 |
0.00091033 |
| -0.3564639 |
0.3564639 |
-0.1782320 |
0.00091033 |
| -0.3564639 |
0.4455799 |
-0.0891160 |
0.00091033 |
| -0.3564639 |
0.5346959 |
0.0000000 |
0.00091033 |
| -0.3564639 |
0.6238118 |
0.0891160 |
0.00091033 |
| -0.3564639 |
0.7129278 |
0.1782320 |
0.00091033 |
| -0.3564639 |
0.8020438 |
0.2673479 |
0.00091033 |
| -0.3564639 |
0.8911598 |
0.3564639 |
0.00091033 |
| -0.3564639 |
0.9802758 |
0.4455799 |
0.00091033 |
| -0.2673479 |
-0.1782320 |
-0.6238118 |
0.00091033 |
| -0.2673479 |
-0.0891160 |
-0.5346959 |
0.00091033 |
| -0.2673479 |
0.0000000 |
-0.4455799 |
0.00091033 |
| -0.2673479 |
0.0891160 |
-0.3564639 |
0.00091033 |
| -0.2673479 |
0.1782320 |
-0.2673479 |
0.00091033 |
| -0.2673479 |
0.2673479 |
-0.1782320 |
0.00091033 |
| -0.2673479 |
0.3564639 |
-0.0891160 |
0.00091033 |
| -0.2673479 |
0.4455799 |
0.0000000 |
0.00091033 |
| -0.2673479 |
0.5346959 |
0.0891160 |
0.00091033 |
| -0.2673479 |
0.6238118 |
0.1782320 |
0.00091033 |
| -0.2673479 |
0.7129278 |
0.2673479 |
0.00091033 |
| -0.2673479 |
0.8020438 |
0.3564639 |
0.00091033 |
| -0.2673479 |
0.8911598 |
0.4455799 |
0.00091033 |
| -0.1782320 |
-0.2673479 |
-0.6238118 |
0.00091033 |
| -0.1782320 |
-0.1782320 |
-0.5346959 |
0.00091033 |
| -0.1782320 |
-0.0891160 |
-0.4455799 |
0.00091033 |
| -0.1782320 |
0.0000000 |
-0.3564639 |
0.00091033 |
| -0.1782320 |
0.0891160 |
-0.2673479 |
0.00091033 |
| -0.1782320 |
0.1782320 |
-0.1782320 |
0.00091033 |
| -0.1782320 |
0.2673479 |
-0.0891160 |
0.00091033 |
| -0.1782320 |
0.3564639 |
0.0000000 |
0.00091033 |
| -0.1782320 |
0.4455799 |
0.0891160 |
0.00091033 |
| -0.1782320 |
0.5346959 |
0.1782320 |
0.00091033 |
| -0.1782320 |
0.6238118 |
0.2673479 |
0.00091033 |
| -0.1782320 |
0.7129278 |
0.3564639 |
0.00091033 |
| -0.1782320 |
0.8020438 |
0.4455799 |
0.00091033 |
| -0.0891160 |
-0.3564639 |
-0.6238118 |
0.00091033 |
| -0.0891160 |
-0.2673479 |
-0.5346959 |
0.00091033 |
| -0.0891160 |
-0.1782320 |
-0.4455799 |
0.00091033 |
| -0.0891160 |
-0.0891160 |
-0.3564639 |
0.00091033 |
| -0.0891160 |
0.0000000 |
-0.2673479 |
0.00091033 |
| -0.0891160 |
0.0891160 |
-0.1782320 |
0.00091033 |
| -0.0891160 |
0.1782320 |
-0.0891160 |
0.00091033 |
| -0.0891160 |
0.2673479 |
0.0000000 |
0.00091033 |
| -0.0891160 |
0.3564639 |
0.0891160 |
0.00091033 |
| -0.0891160 |
0.4455799 |
0.1782320 |
0.00091033 |
| -0.0891160 |
0.5346959 |
0.2673479 |
0.00091033 |
| -0.0891160 |
0.6238118 |
0.3564639 |
0.00091033 |
| -0.0891160 |
0.7129278 |
0.4455799 |
0.00091033 |
| 0.0000000 |
-0.4455799 |
-0.6238118 |
0.00091033 |
| 0.0000000 |
-0.3564639 |
-0.5346959 |
0.00091033 |
| 0.0000000 |
-0.2673479 |
-0.4455799 |
0.00091033 |
| 0.0000000 |
-0.1782320 |
-0.3564639 |
0.00091033 |
| 0.0000000 |
-0.0891160 |
-0.2673479 |
0.00091033 |
| 0.0000000 |
0.0000000 |
-0.1782320 |
0.00091033 |
| 0.0000000 |
0.0891160 |
-0.0891160 |
0.00091033 |
| 0.0000000 |
0.1782320 |
0.0000000 |
0.00091033 |
| 0.0000000 |
0.2673479 |
0.0891160 |
0.00091033 |
| 0.0000000 |
0.3564639 |
0.1782320 |
0.00091033 |
| 0.0000000 |
0.4455799 |
0.2673479 |
0.00091033 |
| 0.0000000 |
0.5346959 |
0.3564639 |
0.00091033 |
| 0.0000000 |
0.6238118 |
0.4455799 |
0.00091033 |
| 0.0891160 |
-0.5346959 |
-0.6238118 |
0.00091033 |
| 0.0891160 |
-0.4455799 |
-0.5346959 |
0.00091033 |
| 0.0891160 |
-0.3564639 |
-0.4455799 |
0.00091033 |
| 0.0891160 |
-0.2673479 |
-0.3564639 |
0.00091033 |
| 0.0891160 |
-0.1782320 |
-0.2673479 |
0.00091033 |
| 0.0891160 |
-0.0891160 |
-0.1782320 |
0.00091033 |
| 0.0891160 |
0.0000000 |
-0.0891160 |
0.00091033 |
| 0.0891160 |
0.0891160 |
0.0000000 |
0.00091033 |
| 0.0891160 |
0.1782320 |
0.0891160 |
0.00091033 |
| 0.0891160 |
0.2673479 |
0.1782320 |
0.00091033 |
| 0.0891160 |
0.3564639 |
0.2673479 |
0.00091033 |
| 0.0891160 |
0.4455799 |
0.3564639 |
0.00091033 |
| 0.0891160 |
0.5346959 |
0.4455799 |
0.00091033 |
| 0.1782320 |
-0.6238118 |
-0.6238118 |
0.00091033 |
| 0.1782320 |
-0.5346959 |
-0.5346959 |
0.00091033 |
| 0.1782320 |
-0.4455799 |
-0.4455799 |
0.00091033 |
| 0.1782320 |
-0.3564639 |
-0.3564639 |
0.00091033 |
| 0.1782320 |
-0.2673479 |
-0.2673479 |
0.00091033 |
| 0.1782320 |
-0.1782320 |
-0.1782320 |
0.00091033 |
| 0.1782320 |
-0.0891160 |
-0.0891160 |
0.00091033 |
| 0.1782320 |
0.0000000 |
0.0000000 |
0.00091033 |
| 0.1782320 |
0.0891160 |
0.0891160 |
0.00091033 |
| 0.1782320 |
0.1782320 |
0.1782320 |
0.00091033 |
| 0.1782320 |
0.2673479 |
0.2673479 |
0.00091033 |
| 0.1782320 |
0.3564639 |
0.3564639 |
0.00091033 |
| 0.1782320 |
0.4455799 |
0.4455799 |
0.00091033 |
| 0.2673479 |
-0.7129278 |
-0.6238118 |
0.00091033 |
| 0.2673479 |
-0.6238118 |
-0.5346959 |
0.00091033 |
| 0.2673479 |
-0.5346959 |
-0.4455799 |
0.00091033 |
| 0.2673479 |
-0.4455799 |
-0.3564639 |
0.00091033 |
| 0.2673479 |
-0.3564639 |
-0.2673479 |
0.00091033 |
| 0.2673479 |
-0.2673479 |
-0.1782320 |
0.00091033 |
| 0.2673479 |
-0.1782320 |
-0.0891160 |
0.00091033 |
| 0.2673479 |
-0.0891160 |
0.0000000 |
0.00091033 |
| 0.2673479 |
0.0000000 |
0.0891160 |
0.00091033 |
| 0.2673479 |
0.0891160 |
0.1782320 |
0.00091033 |
| 0.2673479 |
0.1782320 |
0.2673479 |
0.00091033 |
| 0.2673479 |
0.2673479 |
0.3564639 |
0.00091033 |
| 0.2673479 |
0.3564639 |
0.4455799 |
0.00091033 |
| 0.3564639 |
-0.8020438 |
-0.6238118 |
0.00091033 |
| 0.3564639 |
-0.7129278 |
-0.5346959 |
0.00091033 |
| 0.3564639 |
-0.6238118 |
-0.4455799 |
0.00091033 |
| 0.3564639 |
-0.5346959 |
-0.3564639 |
0.00091033 |
| 0.3564639 |
-0.4455799 |
-0.2673479 |
0.00091033 |
| 0.3564639 |
-0.3564639 |
-0.1782320 |
0.00091033 |
| 0.3564639 |
-0.2673479 |
-0.0891160 |
0.00091033 |
| 0.3564639 |
-0.1782320 |
0.0000000 |
0.00091033 |
| 0.3564639 |
-0.0891160 |
0.0891160 |
0.00091033 |
| 0.3564639 |
0.0000000 |
0.1782320 |
0.00091033 |
| 0.3564639 |
0.0891160 |
0.2673479 |
0.00091033 |
| 0.3564639 |
0.1782320 |
0.3564639 |
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0.0000000 |
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0.0891160 |
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0.4455799 |
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0.5346959 |
0.0000000 |
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0.6238118 |
0.0891160 |
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0.7129278 |
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0.0000000 |
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0.0891160 |
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0.1782320 |
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0.2673479 |
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0.3564639 |
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0.4455799 |
0.0000000 |
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0.5346959 |
0.0891160 |
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| 0.2673479 |
0.6238118 |
0.1782320 |
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0.00091033 |
| 0.3564639 |
0.0000000 |
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0.0891160 |
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0.1782320 |
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0.2673479 |
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0.3564639 |
0.0000000 |
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0.4455799 |
0.0891160 |
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| 0.3564639 |
0.5346959 |
0.1782320 |
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0.0000000 |
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0.0891160 |
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0.1782320 |
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0.2673479 |
0.0000000 |
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0.3564639 |
0.0891160 |
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0.4455799 |
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0.3564639 |
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0.7129278 |
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| 0.0000000 |
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0.0000000 |
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| 0.1782320 |
0.0000000 |
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0.0891160 |
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| 0.1782320 |
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| 0.1782320 |
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| 0.1782320 |
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| 0.1782320 |
0.7129278 |
-0.1782320 |
0.00091033 |
| 0.1782320 |
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-0.0891160 |
0.00091033 |
| 0.1782320 |
0.8911598 |
0.0000000 |
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-0.2673479 |
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0.00091033 |
| 0.2673479 |
-0.1782320 |
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| 0.2673479 |
-0.0891160 |
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0.00091033 |
| 0.2673479 |
0.0000000 |
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| 0.2673479 |
0.0891160 |
-0.7129278 |
0.00091033 |
| 0.2673479 |
0.1782320 |
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0.00091033 |
| 0.2673479 |
0.2673479 |
-0.5346959 |
0.00091033 |
| 0.2673479 |
0.3564639 |
-0.4455799 |
0.00091033 |
| 0.2673479 |
0.4455799 |
-0.3564639 |
0.00091033 |
| 0.2673479 |
0.5346959 |
-0.2673479 |
0.00091033 |
| 0.2673479 |
0.6238118 |
-0.1782320 |
0.00091033 |
| 0.2673479 |
0.7129278 |
-0.0891160 |
0.00091033 |
| 0.2673479 |
0.8020438 |
0.0000000 |
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| 0.3564639 |
-0.3564639 |
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0.00091033 |
| 0.3564639 |
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-0.9802758 |
0.00091033 |
| 0.3564639 |
-0.1782320 |
-0.8911598 |
0.00091033 |
| 0.3564639 |
-0.0891160 |
-0.8020438 |
0.00091033 |
| 0.3564639 |
0.0000000 |
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0.00091033 |
| 0.3564639 |
0.0891160 |
-0.6238118 |
0.00091033 |
| 0.3564639 |
0.1782320 |
-0.5346959 |
0.00091033 |
| 0.3564639 |
0.2673479 |
-0.4455799 |
0.00091033 |
| 0.3564639 |
0.3564639 |
-0.3564639 |
0.00091033 |
| 0.3564639 |
0.4455799 |
-0.2673479 |
0.00091033 |
| 0.3564639 |
0.5346959 |
-0.1782320 |
0.00091033 |
| 0.3564639 |
0.6238118 |
-0.0891160 |
0.00091033 |
| 0.3564639 |
0.7129278 |
0.0000000 |
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| 0.4455799 |
-0.4455799 |
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0.00091033 |
| 0.4455799 |
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-0.9802758 |
0.00091033 |
| 0.4455799 |
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-0.8911598 |
0.00091033 |
| 0.4455799 |
-0.1782320 |
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0.00091033 |
| 0.4455799 |
-0.0891160 |
-0.7129278 |
0.00091033 |
| 0.4455799 |
0.0000000 |
-0.6238118 |
0.00091033 |
| 0.4455799 |
0.0891160 |
-0.5346959 |
0.00091033 |
| 0.4455799 |
0.1782320 |
-0.4455799 |
0.00091033 |
| 0.4455799 |
0.2673479 |
-0.3564639 |
0.00091033 |
| 0.4455799 |
0.3564639 |
-0.2673479 |
0.00091033 |
| 0.4455799 |
0.4455799 |
-0.1782320 |
0.00091033 |
| 0.4455799 |
0.5346959 |
-0.0891160 |
0.00091033 |
| 0.4455799 |
0.6238118 |
0.0000000 |
0.00091033 |
| 0.5346959 |
-0.5346959 |
-1.0693917 |
0.00091033 |
| 0.5346959 |
-0.4455799 |
-0.9802758 |
0.00091033 |
| 0.5346959 |
-0.3564639 |
-0.8911598 |
0.00091033 |
| 0.5346959 |
-0.2673479 |
-0.8020438 |
0.00091033 |
| 0.5346959 |
-0.1782320 |
-0.7129278 |
0.00091033 |
| 0.5346959 |
-0.0891160 |
-0.6238118 |
0.00091033 |
| 0.5346959 |
0.0000000 |
-0.5346959 |
0.00091033 |
| 0.5346959 |
0.0891160 |
-0.4455799 |
0.00091033 |
| 0.5346959 |
0.1782320 |
-0.3564639 |
0.00091033 |
| 0.5346959 |
0.2673479 |
-0.2673479 |
0.00091033 |
| 0.5346959 |
0.3564639 |
-0.1782320 |
0.00091033 |
| 0.5346959 |
0.4455799 |
-0.0891160 |
0.00091033 |
| 0.5346959 |
0.5346959 |
0.0000000 |
0.00091033 |
| 0.6238118 |
-0.6238118 |
-1.0693917 |
0.00091033 |
| 0.6238118 |
-0.5346959 |
-0.9802758 |
0.00091033 |
| 0.6238118 |
-0.4455799 |
-0.8911598 |
0.00091033 |
| 0.6238118 |
-0.3564639 |
-0.8020438 |
0.00091033 |
| 0.6238118 |
-0.2673479 |
-0.7129278 |
0.00091033 |
| 0.6238118 |
-0.1782320 |
-0.6238118 |
0.00091033 |
| 0.6238118 |
-0.0891160 |
-0.5346959 |
0.00091033 |
| 0.6238118 |
0.0000000 |
-0.4455799 |
0.00091033 |
| 0.6238118 |
0.0891160 |
-0.3564639 |
0.00091033 |
| 0.6238118 |
0.1782320 |
-0.2673479 |
0.00091033 |
| 0.6238118 |
0.2673479 |
-0.1782320 |
0.00091033 |
| 0.6238118 |
0.3564639 |
-0.0891160 |
0.00091033 |
| 0.6238118 |
0.4455799 |
0.0000000 |
0.00091033 |
| 0.7129278 |
-0.7129278 |
-1.0693917 |
0.00091033 |
| 0.7129278 |
-0.6238118 |
-0.9802758 |
0.00091033 |
| 0.7129278 |
-0.5346959 |
-0.8911598 |
0.00091033 |
| 0.7129278 |
-0.4455799 |
-0.8020438 |
0.00091033 |
| 0.7129278 |
-0.3564639 |
-0.7129278 |
0.00091033 |
| 0.7129278 |
-0.2673479 |
-0.6238118 |
0.00091033 |
| 0.7129278 |
-0.1782320 |
-0.5346959 |
0.00091033 |
| 0.7129278 |
-0.0891160 |
-0.4455799 |
0.00091033 |
| 0.7129278 |
0.0000000 |
-0.3564639 |
0.00091033 |
| 0.7129278 |
0.0891160 |
-0.2673479 |
0.00091033 |
| 0.7129278 |
0.1782320 |
-0.1782320 |
0.00091033 |
| 0.7129278 |
0.2673479 |
-0.0891160 |
0.00091033 |
| 0.7129278 |
0.3564639 |
0.0000000 |
0.00091033 |
| 0.8020438 |
-0.8020438 |
-1.0693917 |
0.00091033 |
| 0.8020438 |
-0.7129278 |
-0.9802758 |
0.00091033 |
| 0.8020438 |
-0.6238118 |
-0.8911598 |
0.00091033 |
| 0.8020438 |
-0.5346959 |
-0.8020438 |
0.00091033 |
| 0.8020438 |
-0.4455799 |
-0.7129278 |
0.00091033 |
| 0.8020438 |
-0.3564639 |
-0.6238118 |
0.00091033 |
| 0.8020438 |
-0.2673479 |
-0.5346959 |
0.00091033 |
| 0.8020438 |
-0.1782320 |
-0.4455799 |
0.00091033 |
| 0.8020438 |
-0.0891160 |
-0.3564639 |
0.00091033 |
| 0.8020438 |
0.0000000 |
-0.2673479 |
0.00091033 |
| 0.8020438 |
0.0891160 |
-0.1782320 |
0.00091033 |
| 0.8020438 |
0.1782320 |
-0.0891160 |
0.00091033 |
| 0.8020438 |
0.2673479 |
0.0000000 |
0.00091033 |
| 0.8911598 |
-0.8911598 |
-1.0693917 |
0.00091033 |
| 0.8911598 |
-0.8020438 |
-0.9802758 |
0.00091033 |
| 0.8911598 |
-0.7129278 |
-0.8911598 |
0.00091033 |
| 0.8911598 |
-0.6238118 |
-0.8020438 |
0.00091033 |
| 0.8911598 |
-0.5346959 |
-0.7129278 |
0.00091033 |
| 0.8911598 |
-0.4455799 |
-0.6238118 |
0.00091033 |
| 0.8911598 |
-0.3564639 |
-0.5346959 |
0.00091033 |
| 0.8911598 |
-0.2673479 |
-0.4455799 |
0.00091033 |
| 0.8911598 |
-0.1782320 |
-0.3564639 |
0.00091033 |
| 0.8911598 |
-0.0891160 |
-0.2673479 |
0.00091033 |
| 0.8911598 |
0.0000000 |
-0.1782320 |
0.00091033 |
| 0.8911598 |
0.0891160 |
-0.0891160 |
0.00091033 |
| 0.8911598 |
0.1782320 |
0.0000000 |
0.00091033 |
| 0.9802758 |
-0.9802758 |
-1.0693917 |
0.00091033 |
| 0.9802758 |
-0.8911598 |
-0.9802758 |
0.00091033 |
| 0.9802758 |
-0.8020438 |
-0.8911598 |
0.00091033 |
| 0.9802758 |
-0.7129278 |
-0.8020438 |
0.00091033 |
| 0.9802758 |
-0.6238118 |
-0.7129278 |
0.00091033 |
| 0.9802758 |
-0.5346959 |
-0.6238118 |
0.00091033 |
| 0.9802758 |
-0.4455799 |
-0.5346959 |
0.00091033 |
| 0.9802758 |
-0.3564639 |
-0.4455799 |
0.00091033 |
| 0.9802758 |
-0.2673479 |
-0.3564639 |
0.00091033 |
| 0.9802758 |
-0.1782320 |
-0.2673479 |
0.00091033 |
| 0.9802758 |
-0.0891160 |
-0.1782320 |
0.00091033 |
| 0.9802758 |
0.0000000 |
-0.0891160 |
0.00091033 |
| 0.9802758 |
0.0891160 |
0.0000000 |
0.00091033 |
| 1.0693917 |
-1.0693917 |
-1.0693917 |
0.00091033 |
| 1.0693917 |
-0.9802758 |
-0.9802758 |
0.00091033 |
| 1.0693917 |
-0.8911598 |
-0.8911598 |
0.00091033 |
| 1.0693917 |
-0.8020438 |
-0.8020438 |
0.00091033 |
| 1.0693917 |
-0.7129278 |
-0.7129278 |
0.00091033 |
| 1.0693917 |
-0.6238118 |
-0.6238118 |
0.00091033 |
| 1.0693917 |
-0.5346959 |
-0.5346959 |
0.00091033 |
| 1.0693917 |
-0.4455799 |
-0.4455799 |
0.00091033 |
| 1.0693917 |
-0.3564639 |
-0.3564639 |
0.00091033 |
| 1.0693917 |
-0.2673479 |
-0.2673479 |
0.00091033 |
| 1.0693917 |
-0.1782320 |
-0.1782320 |
0.00091033 |
| 1.0693917 |
-0.0891160 |
-0.0891160 |
0.00091033 |
| 1.0693917 |
0.0000000 |
0.0000000 |
0.00091033 |
Energies
|
|
|
| Ebs |
-64.8638705
|
eV |
| Ekin |
770.6112649
|
eV |
| Uscf |
86.2317209
|
eV |
| Eldau |
0.0000000
|
eV |
| Eso |
0.0000000
|
eV |
| DUext |
0.0000000
|
eV |
| Enegf |
0.0000000
|
eV |
| Exc |
-390.4845531
|
eV |
| I-e |
-819.1466707
|
eV |
| I-I |
-429.4535279
|
eV |
| Ekinion |
0.0000000
|
eV |
| Etot |
-782.2417659
|
eV |
Pressure (static)
| Molecule |
Solid |
Units |
| 11.342623 |
11.342623 |
kbar |
Timing
| Environment |
|
| Mode |
Parallel |
| Number of nodes |
12 |
| Timing |
|
| Start |
2023-01-19T14-15-44 |
| End |
2023-01-19T14-19-44 |
Report data 
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