Title: Sample calculation
Program: Siesta v4.1-b4
Author: John Doe
Formula: Fe3
Calculation type: Single point
Method(s): DFT
Functional:

SETTINGS

Parameter Value Units
SystemName Linear Fe3 cluster.
SystemLabel fe_clust_noncollinear
LongOutput false
NumberOfSpecies 1
WriteDenChar false
WriteMullikenPop 1
MatelNRTAB 1024
MeshCutOff 150 Ry
NetCharge 0 e
MaxSCFIterations 1000
MinSCFIterations 0
DM.NumberPulay 4
DM.NumberBroyden 0
DM.MixSCF1 true
DM.PulayOnFile false
DM.MixingWeight 0.01
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 true
NeglNonOverlapInt false
SolutionMethod diagon
ElectronicTemperature 0.00735 Ry
FixSpin false
TotalSpin 0 e * spin (1/2)
MD.BulkModulus 0.006798 Ry / Bohr³

ATOM INFO

Atomic coordinates [Å]

Lattice vectors
6.350124 0 0
0 6.350124 0
0 0 10.58354
Cell Volume: 426.771 ų

Kpoint list

1 0 0
0 1 0
0 0 1
Coordinates
x y z Weight
0.0000000 0.0000000 0.0000000 1

Energies

Ebs -138.2264511 eV
Ekin 2356.5546062 eV
Uscf 1407.4877244 eV
Eldau 0.0000000 eV
Eso 0.0000000 eV
DUext 0.0000000 eV
Enegf 0.0000000 eV
Exc -1147.8372687 eV
I-e -4749.5306861 eV
I-I -193.6978512 eV
Ekinion 0.0000000 eV
Etot -2327.0234755 eV

Pressure (static)

Molecule Solid Units
-4.033091 -3.656268 kbar

Timing

Environment
Mode Parallel
Number of nodes 24
Timing
Start 2023-01-19T14-16-35
End 2023-01-19T14-16-46

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