| Title: |
Sample calculation |
| Program: |
Siesta v4.1-b4 |
| Author: |
John Doe |
| Formula: |
Fe3 |
| Calculation type: |
Single point |
| Method(s): |
DFT |
| Functional: |
|
SETTINGS
| Parameter |
Value |
Units |
| SystemName |
Linear Fe3 cluster.
|
|
| SystemLabel |
fe_noncol_kp
|
|
| LongOutput |
false
|
|
| NumberOfSpecies |
1 |
|
| WriteDenChar |
false
|
|
| WriteMullikenPop |
1 |
|
| MatelNRTAB |
1024 |
|
| MeshCutOff |
150 |
Ry |
| NetCharge |
0 |
e |
| MaxSCFIterations |
1000 |
|
| MinSCFIterations |
0 |
|
| DM.NumberPulay |
4 |
|
| DM.NumberBroyden |
0 |
|
| DM.MixSCF1 |
true
|
|
| DM.PulayOnFile |
false
|
|
| DM.MixingWeight |
0.01 |
|
| 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 |
0.0001 |
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.UseSaveDM |
true
|
|
| NeglNonOverlapInt |
false
|
|
| SolutionMethod |
diagon
|
|
| ElectronicTemperature |
0.00735 |
Ry |
| FixSpin |
false
|
|
| TotalSpin |
0 |
e * spin (1/2) |
| MD.BulkModulus |
0.006798 |
Ry / Bohr³ |
ATOM INFO
Atomic coordinates [Å]
Lattice vectors
|
|
|
| 6.350124 |
0 |
0 |
| 0 |
6.350124 |
0 |
| 0 |
0 |
10.58354 |
| Coordinates |
| x |
y |
z |
Weight |
| 0.1308997 |
0.1308997 |
0.0785398 |
0.125 |
| -0.1308997 |
0.1308997 |
0.0785398 |
0.125 |
| 0.1308997 |
-0.1308997 |
0.0785398 |
0.125 |
| -0.1308997 |
-0.1308997 |
0.0785398 |
0.125 |
| 0.1308997 |
0.1308997 |
-0.0785398 |
0.125 |
| -0.1308997 |
0.1308997 |
-0.0785398 |
0.125 |
| 0.1308997 |
-0.1308997 |
-0.0785398 |
0.125 |
| -0.1308997 |
-0.1308997 |
-0.0785398 |
0.125 |
Energies
|
|
|
| Ebs |
-136.4384393
|
eV |
| Ekin |
2355.8862217
|
eV |
| Uscf |
1409.1876100
|
eV |
| Eldau |
0.0000000
|
eV |
| Eso |
0.0000000
|
eV |
| DUext |
0.0000000
|
eV |
| Enegf |
0.0000000
|
eV |
| Exc |
-1147.9515962
|
eV |
| I-e |
-4750.3015379
|
eV |
| I-I |
-193.6978512
|
eV |
| Ekinion |
0.0000000
|
eV |
| Etot |
-2326.8771537
|
eV |
Pressure (static)
| Molecule |
Solid |
Units |
| -0.673988 |
-0.441821 |
kbar |
Timing
| Environment |
|
| Mode |
Parallel |
| Number of nodes |
24 |
| Timing |
|
| Start |
2023-01-19T14-33-15 |
| End |
2023-01-19T14-33-54 |
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