Title: |
Sample calculation |
Program: |
Siesta v4.1-b4 |
Author: |
John Doe |
Formula: |
|
Calculation type: |
Single point |
Method(s): |
DFT |
Functional: |
|
SETTINGS
Parameter |
Value |
Units |
SystemName |
bulk Lead
|
|
SystemLabel |
pb_bulk
|
|
LongOutput |
false
|
|
NumberOfSpecies |
1 |
|
WriteDenChar |
false
|
|
WriteMullikenPop |
0 |
|
MatelNRTAB |
1024 |
|
MeshCutOff |
75 |
Ry |
NetCharge |
0 |
e |
MaxSCFIterations |
1000 |
|
MinSCFIterations |
0 |
|
DM.NumberPulay |
3 |
|
DM.NumberBroyden |
0 |
|
DM.MixSCF1 |
true
|
|
DM.PulayOnFile |
false
|
|
DM.MixingWeight |
0.05 |
|
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.BulkModulus |
0.006798 |
Ry / Bohr³ |
ATOM INFO
Atomic coordinates [Å]
Lattice vectors
|
|
|
4.620382 |
4.620382 |
0 |
4.620382 |
0 |
4.620382 |
0 |
4.620382 |
4.620382 |
Timing
Environment |
|
Mode |
Parallel |
Number of nodes |
24 |
Timing |
|
Start |
2023-01-19T14-46-35 |
End |
|
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