GENERAL INFO

Title: ScC6H6
Browse item: https://os170.hpc.ku.dk:443/browse/handle/100/65
Program: Siesta 5.0.0-alpha-66-gf9a5d6fbe-dirty
Author: Leitherer, Susanne
Formula: C6H6Sc
Calculation type: Single point
Method(s): DFT
Functional: GGA PBE

SETTINGS

Parameter Value Units
SystemName
SystemLabel siesta
LongOutput false
NumberOfSpecies 3
WriteDenChar false
WriteMullikenPop 2
MatelNRTAB 1024
MeshCutOff 300 Ry
NetCharge 0 e
MaxSCFIterations 1000
MinSCFIterations 3
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 true
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
60 0 0
0 30 0
0 0 30

MOLECULAR INFO

Cell Volume: 54000 ų

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

Ebs -342.6452745 eV
Ekin 841.4287328 eV
Uscf 3615.7777626 eV
Edftu 0.0000000 eV
Eso 0.0000000 eV
DUext 0.0000000 eV
Ex -347.9093747 eV
Ec -35.2334095 eV
Exc -383.1427842 eV
I-e -7940.4715711 eV
EbV 0.0000000 eV
I-I 2782.8970936 eV
Ekinion 0.0000000 eV
E_D3 0.0000000 eV
Etot -1083.5107663 eV

Pressure (static)

Molecule Solid Units
0.013882 -0.000683 kbar

Timing

Environment
Mode Serial
Number of nodes 1
Timing
Start 2023-04-21T14-42-46
End 2023-04-21T14-45-57

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