Title: /EMACs/closed-shell ru5_pyr
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/128
Program: Siesta 5.0.0-alpha-47-g7a406a0ec-dirty
Author: Bro-Jørgensen, William
Formula: C62H44Au222N22Ru5S2
Calculation type: Single point
Method(s): DFT
Functional: GGA PBE

SETTINGS

Parameter Value Units
SystemName
SystemLabel siesta
LongOutput false
NumberOfSpecies 6
WriteDenChar false
WriteMullikenPop 0
MatelNRTAB 1024
MeshCutOff 600 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 0.00001 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
17.309974 0 0
0 14.990877 0
0 0 39.788634
Cell Volume: 10324.82 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 -21564.4704722 eV
Ekin 160154.2954255 eV
Uscf 2007686.6306303 eV
Edftu 0.0000000 eV
Eso 0.0000000 eV
DUext 0.0000000 eV
Ex -155377.3183260 eV
Ec -9648.7357691 eV
Exc -165026.0540952 eV
I-e -4137739.3519269 eV
I-I 1797841.0185859 eV
Ekinion 0.0000000 eV
Etot -337083.4613805 eV

Pressure (static)

Molecule Solid Units
31.660957 57.971641 kbar

Timing

Environment
Mode Parallel
Number of nodes 24
Timing
Start 2023-04-15T00-25-33
End 2023-04-15T00-41-57

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