GENERAL INFO

Title: graphene_5OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504761
Program: Siesta siesta-3.0-b
Author: Dias da Silva, Gabriela
Formula: C180H9O9
Calculation type: Geometry optimization
Method(s): DFT
Functional:

SETTINGS

Parameter Value Units
SystemName
SystemLabel siesta
LongOutput true
NumberOfSpecies 3
WriteDenChar true
WriteMullikenPop 1
MeshCutOff 200 Ry
NetCharge 0 e
MaxSCFIterations 200
DM.NumberPulay 6
DM.NumberBroyden 0
DM.MixSCF1 false
DM.PulayOnFile false
DM.MixingWeight 0.1
DM.OccupancyTolerance 0
DM.NumberKick 0
DM.KickMixingWeight 0.5
DM.Tolerance 0.0001 e * ų
DM.RequireEnergyConvergence false
DM.EnergyTolerance 0.0001 eV
DM.RequireHarrisConvergence false
DM.HarrisTolerance 0.000007 eV
DM.UseSaveDM true
NeglNonOverlapInt false
SolutionMethod diagon
Diag.DivideAndConquer false
Diag.Memory 1
ElectronicTemperature 0.0019 Ry
FixSpin false
TotalSpin 0 e * spin (1/2)
MD.UseSaveCG true
MD.NumCGSteps 200
MD.MaxCGDispl 0.2 Bohr
MD.MaxForceTol 0.000389 Ry / Bohr
MD.BulkModulus 0.006798 Ry / Bohr³

ATOM INFO

Atomic coordinates [Å]

Lattice vectors
22.11 0 NaN
21.27 NaN 0
20 NaN NaN

MOLECULAR INFO

Cell Volume: 9405.594 ų

Kpoint list
1 0 0
0 1 0
0 0 1
Coordinates
x y z Weight
0.0000000 0.0000000 0.0000000 1

Energies

Ekin 23215.9281093 eV
Uscf 155306.7035156 eV
DUext 0.0000000 eV
Exc -9808.8642884 eV
I-e -331369.0086372 eV
I-I 130559.8968869 eV
Ekinion 0.0000000 eV
Etot -32095.3444137 eV

Pressure (static)

Molecule Solid Units
8.247243 8.276672 kbar

Timing

Environment
Mode Parallel
Number of nodes 16
Timing
Start 2024-09-09T14-48-16
End 2024-09-10T07-57-08

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