GENERAL INFO

Title: /EMACs/spin-polarized mo2_fe_not_converged
Browse item: https://os170.hpc.ku.dk:443/browse/handle/100/196
Program: Siesta 5.0.0-alpha-76-gf0a1dd915-dirty
Author: Bro-Jørgensen, William
Formula:
Calculation type: Geometry optimization
Method(s): DFT
Functional: GGA PBE

SETTINGS

Parameter Value Units
SystemName
SystemLabel siesta
LongOutput false
NumberOfSpecies 8
WriteDenChar false
WriteMullikenPop 0
MatelNRTAB 1024
MeshCutOff 300 Ry
NetCharge 0 e
MaxSCFIterations 4
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.InitSpinAF false
DFTD3 false
DM.UseSaveDM true
NeglNonOverlapInt false
SolutionMethod diagon
ElectronicTemperature 0.000633 Ry
FixSpin false
TotalSpin 0 e * spin (1/2)
MD.UseSaveCG true
MD.NumCGSteps 1
MD.Steps 1
MD.MaxCGDispl 0.2 Bohr
MD.MaxDispl 0.2 Bohr
MD.MaxForceTol 0.000039 Ry / Bohr
MD.BulkModulus 0.006798 Ry / Bohr³

ATOM INFO

Atomic coordinates [Å]

Lattice vectors
32.711123 0 0
0 28.328664 0
0 0 66.414393

MOLECULAR INFO

Cell Volume: NaN

Kpoint list

k-point is Gamma only
Coordinates
x y z Weight
0.0000000 0.0000000 0.0000000 1

Functional Mixing

Functional Authors Weight (Ex) Weight (Ec)
GGA PBE 1 1

Energies

Timing

Environment
Mode Parallel
Number of nodes 48
Timing
Start 2024-08-13T11-41-45
End

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