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
Cell Volume: NaN

Kpoint list

k-point is Gamma only
Coordinates
x y z Weight

Energies

Timing

Environment
Mode Parallel
Number of nodes 24
Timing
Start 2023-01-19T14-46-35
End

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