| Title: |
Sample calculation |
| Program: |
Siesta v4.1-b4 |
| Author: |
John Doe |
| Formula: |
C6H6 |
| Calculation type: |
Geometry optimization |
| Method(s): |
DFT |
| Functional: |
|
SETTINGS
| Parameter |
Value |
Units |
| SystemName |
benzene
|
|
| SystemLabel |
benzene
|
|
| LongOutput |
false
|
|
| NumberOfSpecies |
2 |
|
| WriteDenChar |
false
|
|
| WriteMullikenPop |
0 |
|
| MatelNRTAB |
1024 |
|
| MeshCutOff |
120 |
Ry |
| NetCharge |
0 |
e |
| MaxSCFIterations |
1000 |
|
| MinSCFIterations |
0 |
|
| DM.NumberPulay |
5 |
|
| DM.NumberBroyden |
0 |
|
| DM.MixSCF1 |
true
|
|
| DM.PulayOnFile |
false
|
|
| DM.MixingWeight |
0.3 |
|
| 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 |
false
|
|
| NeglNonOverlapInt |
false
|
|
| SolutionMethod |
diagon
|
|
| ElectronicTemperature |
0.0019 |
Ry |
| FixSpin |
false
|
|
| TotalSpin |
0 |
e * spin (1/2) |
| MD.UseSaveCG |
false
|
|
| MD.NumCGSteps |
4 |
|
| MD.Steps |
4 |
|
| MD.MaxCGDispl |
0.2 |
Bohr |
| MD.MaxDispl |
0.2 |
Bohr |
| MD.MaxForceTol |
0.001556 |
Ry / Bohr |
| MD.BulkModulus |
0.006798 |
Ry / Bohr³ |
ATOM INFO
Atomic coordinates [Å]
Lattice vectors
|
|
|
| 11.776283 |
0 |
0 |
| 0 |
11.030875 |
0 |
| 0 |
0 |
6.266317 |
| Coordinates |
| x |
y |
z |
Weight |
| 0.0000000 |
0.0000000 |
0.0000000 |
1 |
Energies
|
|
|
| Ebs |
-358.4209068
|
eV |
| Ekin |
732.4062315
|
eV |
| Uscf |
1842.5919775
|
eV |
| Eldau |
0.0000000
|
eV |
| Eso |
0.0000000
|
eV |
| DUext |
0.0000000
|
eV |
| Enegf |
0.0000000
|
eV |
| Exc |
-333.2354838
|
eV |
| I-e |
-4340.4603919
|
eV |
| I-I |
1074.8420214
|
eV |
| Ekinion |
0.0000000
|
eV |
| Etot |
-1023.8556453
|
eV |
Pressure (static)
| Molecule |
Solid |
Units |
| -3.574511 |
0.026873 |
kbar |
Timing
| Environment |
|
| Mode |
Parallel |
| Number of nodes |
12 |
| Timing |
|
| Start |
2023-01-19T14-07-44 |
| End |
2023-01-19T14-07-49 |
Report data 
This HTML file 