GENERAL INFO

Title: Mol1
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/202
Program: Siesta 5.0.0-alpha-76-gf0a1dd915-dirty
Author: Leitherer, Susanne
Formula: C46H42N2O2S2
Calculation type: Single point
Method(s): DFT
Functional: GGA PBE

SETTINGS

Parameter Value Units
SystemName
SystemLabel siesta
LongOutput false
NumberOfSpecies 5
WriteDenChar false
WriteMullikenPop 2
MatelNRTAB 1024
MeshCutOff 300 Ry
NetCharge 1 e
MaxSCFIterations 600
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.InitSpinAF false
DFTD3 false
DM.UseSaveDM true
NeglNonOverlapInt false
SolutionMethod diagon
ElectronicTemperature 0.000158 Ry
FixSpin false
TotalSpin 0 e * spin (1/2)
MD.BulkModulus 0.006798 Ry / Bohr³

ATOM INFO

Atomic coordinates [Å]

Lattice vectors
16.954541 0 0
0 32.710108 0
0 0 29.573454

MOLECULAR INFO

Cell Volume: 16400.99 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 -3311.1579928 eV
Ekin 6935.8177838 eV
Uscf 43784.2562717 eV
Edftu 0.0000000 eV
Eso 0.0000000 eV
DUext 0.0000000 eV
Ex -2753.6377268 eV
Ec -271.0392234 eV
Exc -3024.6769502 eV
I-e -93885.3635495 eV
EbV 0.0000000 eV
I-I 36447.8176128 eV
Ekinion 0.0000000 eV
E_D3 0.0000000 eV
Etot -9742.1488314 eV

Pressure (static)

Molecule Solid Units
-0.750038 -0.009975 kbar

Timing

Environment
Mode Parallel
Number of nodes 48
Timing
Start 2024-09-19T09-37-26
End 2024-09-19T09-38-56

Report data Creative Commons License
This HTML file Creative Commons License