Title: Sample calculation
Program: Siesta v4.1-b4
Author: John Doe
Formula: H2O
Calculation type: Geometry optimization
Method(s): DFT
Functional:

SETTINGS

Parameter Value Units
SystemName Water molecule Broyden Optimization
SystemLabel h2o_op_broyden
LongOutput false
NumberOfSpecies 2
WriteDenChar false
WriteMullikenPop 0
MatelNRTAB 1024
MeshCutOff 50 Ry
NetCharge 0 e
MaxSCFIterations 1000
MinSCFIterations 0
DM.NumberPulay 3
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 0.0019 Ry
FixSpin false
TotalSpin 0 e * spin (1/2)
MD.NumCGSteps 40
MD.Steps 40
MD.MaxCGDispl 0.2 Bohr
MD.MaxDispl 0.2 Bohr
MD.MaxForceTol 0.000389 Ry / Bohr
MD.BulkModulus 0.006798 Ry / Bohr³

ATOM INFO

Atomic coordinates [Å]

Lattice vectors
7.286412 0 0
0 5.746952 0
0 0 5.621012
Cell Volume: 235.378 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 -103.9342129 eV
Ekin 349.7196983 eV
Uscf 380.8667154 eV
Eldau 0.0000000 eV
Eso 0.0000000 eV
DUext 0.0000000 eV
Enegf 0.0000000 eV
Exc -112.6333465 eV
I-e -1067.8143569 eV
I-I -15.9900726 eV
Ekinion 0.0000000 eV
Etot -465.8513623 eV

Pressure (static)

Molecule Solid Units
-2.563145 -2.552668 kbar

Timing

Environment
Mode Parallel
Number of nodes 12
Timing
Start 2023-01-19T14-47-02
End 2023-01-19T14-47-04

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