Title: /au A3
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/97
Program: Siesta 5.0.0-alpha-76-gf0a1dd915-dirty
Author: Bro-Jørgensen, William
Formula: C18H16Au236O2S2
Calculation type: Geometry optimization
Method(s): DFT
Functional: GGA PBE

SETTINGS

Parameter Value Units
SystemName
SystemLabel siesta
LongOutput false
NumberOfSpecies 5
WriteDenChar false
WriteMullikenPop 0
MatelNRTAB 1024
MeshCutOff 300 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 0.0001 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
DFTD3 false
DM.UseSaveDM true
NeglNonOverlapInt false
SolutionMethod diagon
ElectronicTemperature 0.0019 Ry
FixSpin false
TotalSpin 0 e * spin (1/2)
MD.UseSaveCG false
MD.NumCGSteps 512
MD.Steps 512
MD.MaxCGDispl 0.2 Bohr
MD.MaxDispl 0.2 Bohr
MD.MaxForceTol 0.001556 Ry / Bohr
MD.BulkModulus 0.006798 Ry / Bohr³

ATOM INFO

Atomic coordinates [Å]

Lattice vectors
17.309974 0 0
8.654987 14.990877 0
0 0 48.564855
Cell Volume: 12602.177 ų

Kpoint list

k-point is Gamma only
Coordinates
x y z Weight
0.0000000 0.0000000 0.0000000 0.25
0.0960405 -0.0554490 0.0000000 0.25
0.0000000 0.1108980 0.0000000 0.25
0.0960405 0.0554490 0.0000000 0.25

Functional Mixing

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

Energies

Ebs -17661.5714839 eV
Ekin 161788.2968231 eV
Uscf 1394617.7357552 eV
Edftu 0.0000000 eV
Eso 0.0000000 eV
DUext 0.0000000 eV
Ex -161716.9809975 eV
Ec -9808.8627439 eV
Exc -171525.8437414 eV
I-e -2910844.6958303 eV
EbV 0.0000000 eV
I-I 1183874.4188662 eV
Ekinion 0.0000000 eV
E_D3 0.0000000 eV
Etot -342090.0881273 eV

Pressure (static)

Molecule Solid Units
19.029362 6.869778 kbar

Timing

Environment
Mode Parallel
Number of nodes 48
Timing
Start 2023-10-30T14-35-48
End 2023-10-31T22-06-42

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