GENERAL INFO

Title: Sample calculation
Program: Siesta v4.1-b4
Author: John Doe
Formula:
Calculation type: Molecular Dynamics
Method(s): DFT
Functional:

SETTINGS

Parameter Value Units
SystemName Primitive silicon, Annealing, Struct File
SystemLabel md_anneal
LongOutput false
NumberOfSpecies 1
WriteDenChar false
WriteMullikenPop 0
MatelNRTAB 1024
MeshCutOff 100 Ry
NetCharge 0 e
MaxSCFIterations 1000
MinSCFIterations 0
DM.NumberPulay 0
DM.NumberBroyden 0
DM.MixSCF1 true
DM.PulayOnFile false
DM.MixingWeight 0.25
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 0.000633 Ry
FixSpin false
TotalSpin 0 e * spin (1/2)
MD.InitialTimeStep 1
MD.FinalTimeStep 100
MD.LengthTimeStep 1
MD.InitialTemperature 100
MD.AnnealOption TemperatureAndPressure
MD.TargetTemperature 600
MD.TargetPressure 0.002719 Ry / Bohr³
MD.TauRelax 25
MD.BulkModulus 0.006798 Ry / Bohr³

ATOM INFO

Atomic coordinates [Å]

Lattice vectors
5.130608 5.130608 0
0 5.130608 5.130608
5.130608 0 5.130608

MOLECULAR INFO

Cell Volume: NaN

Kpoint list

k-point is Gamma only
Coordinates
x y z Weight

Energies

Timing

Environment
Mode Parallel
Number of nodes 12
Timing
Start 2023-01-19T14-27-44
End

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