GENERAL INFO

Title: slg_stone_wales_defect
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337479
Program: Siesta siesta-3.0-b
Author: Dias da Silva, Gabriela
Formula: C180
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 1000
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 500
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 20319.1070914 eV
Uscf 140347.8905809 eV
DUext 0.0000000 eV
Exc -8865.2980005 eV
I-e -298894.0340458 eV
I-I 119065.6732555 eV
Ekinion 0.0000000 eV
Etot -28026.6611185 eV

Pressure (static)

Molecule Solid Units
17.876662 17.921558 kbar

Timing

Environment
Mode Parallel
Number of nodes 16
Timing
Start 2022-03-04T17-21-08
End 2022-03-04T22-55-01

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