| Title: |
Sample calculation |
| Program: |
Siesta v4.1-b4 |
| Author: |
John Doe |
| Formula: |
C20 |
| Calculation type: |
Single point |
| Method(s): |
DFT |
| Functional: |
|
SETTINGS
| Parameter |
Value |
Units |
| SystemName |
c50tube
|
|
| SystemLabel |
nanotube-c-5-0
|
|
| LongOutput |
true
|
|
| NumberOfSpecies |
1 |
|
| WriteDenChar |
false
|
|
| WriteMullikenPop |
1 |
|
| MatelNRTAB |
1024 |
|
| MeshCutOff |
300 |
Ry |
| NetCharge |
0 |
e |
| MaxSCFIterations |
1000 |
|
| MinSCFIterations |
0 |
|
| DM.NumberPulay |
3 |
|
| DM.NumberBroyden |
0 |
|
| DM.MixSCF1 |
true
|
|
| DM.PulayOnFile |
false
|
|
| DM.MixingWeight |
0.15 |
|
| 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 |
0.0005 |
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 |
0.001837 |
Ry |
| FixSpin |
false
|
|
| TotalSpin |
0 |
e * spin (1/2) |
| MD.BulkModulus |
0.006798 |
Ry / Bohr³ |
ATOM INFO
Atomic coordinates [Å]
Lattice vectors
|
|
|
| 25 |
0 |
0 |
| -12.5 |
21.650635 |
0 |
| 0 |
0 |
4.26 |
| Coordinates |
| x |
y |
z |
Weight |
| 0.0000000 |
0.0000000 |
0.0078050 |
0.04 |
| 0.0000000 |
0.0000000 |
0.0234149 |
0.04 |
| 0.0000000 |
0.0000000 |
0.0390248 |
0.04 |
| 0.0000000 |
0.0000000 |
0.0546348 |
0.04 |
| 0.0000000 |
0.0000000 |
0.0702447 |
0.04 |
| 0.0000000 |
0.0000000 |
0.0858547 |
0.04 |
| 0.0000000 |
0.0000000 |
0.1014646 |
0.04 |
| 0.0000000 |
0.0000000 |
0.1170746 |
0.04 |
| 0.0000000 |
0.0000000 |
0.1326845 |
0.04 |
| 0.0000000 |
0.0000000 |
0.1482944 |
0.04 |
| 0.0000000 |
0.0000000 |
0.1639044 |
0.04 |
| 0.0000000 |
0.0000000 |
0.1795143 |
0.04 |
| 0.0000000 |
0.0000000 |
0.1951242 |
0.04 |
| 0.0000000 |
0.0000000 |
0.2107342 |
0.04 |
| 0.0000000 |
0.0000000 |
0.2263441 |
0.04 |
| 0.0000000 |
0.0000000 |
0.2419541 |
0.04 |
| 0.0000000 |
0.0000000 |
0.2575640 |
0.04 |
| 0.0000000 |
0.0000000 |
0.2731739 |
0.04 |
| 0.0000000 |
0.0000000 |
0.2887839 |
0.04 |
| 0.0000000 |
0.0000000 |
0.3043938 |
0.04 |
| 0.0000000 |
0.0000000 |
0.3200038 |
0.04 |
| 0.0000000 |
0.0000000 |
0.3356137 |
0.04 |
| 0.0000000 |
0.0000000 |
0.3512236 |
0.04 |
| 0.0000000 |
0.0000000 |
0.3668336 |
0.04 |
| 0.0000000 |
0.0000000 |
0.3824435 |
0.04 |
Energies
|
|
|
| Ebs |
-1077.7285304
|
eV |
| Ekin |
2259.6579639
|
eV |
| Uscf |
21527.3632613
|
eV |
| Eldau |
0.0000000
|
eV |
| Eso |
0.0000000
|
eV |
| DUext |
0.0000000
|
eV |
| Enegf |
0.0000000
|
eV |
| Exc |
-936.0014562
|
eV |
| I-e |
-45168.4170967
|
eV |
| I-I |
19222.9065189
|
eV |
| Ekinion |
0.0000000
|
eV |
| Etot |
-3094.4908088
|
eV |
Pressure (static)
| Molecule |
Solid |
Units |
| -5.591418 |
-1.938878 |
kbar |
Timing
| Environment |
|
| Mode |
Parallel |
| Number of nodes |
24 |
| Timing |
|
| Start |
2023-01-19T14-03-55 |
| End |
2023-01-19T14-04-22 |
Report data 
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