GENERAL INFO

Title: Sample calculation
Program: Siesta v4.1-b4
Author: John Doe
Formula: Si2
Calculation type: Single point
Method(s): DFT
Functional:

SETTINGS

Parameter Value Units
SystemName Si bulk optical
SystemLabel si-optical
LongOutput false
NumberOfSpecies 1
WriteDenChar false
WriteMullikenPop 0
MatelNRTAB 1024
MeshCutOff 150 Ry
NetCharge 0 e
MaxSCFIterations 1000
MinSCFIterations 0
DM.NumberPulay 3
DM.NumberBroyden 0
DM.MixSCF1 true
DM.PulayOnFile false
DM.MixingWeight 0.3
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.UseSaveDM true
NeglNonOverlapInt false
SolutionMethod diagon
ElectronicTemperature 0.001837 Ry
FixSpin false
TotalSpin 0 e * spin (1/2)
MD.BulkModulus 0.006798 Ry / Bohr³

ATOM INFO

Atomic coordinates [Å]

Lattice vectors
0 2.715 2.715
2.715 0 2.715
2.715 2.715 0

MOLECULAR INFO

Cell Volume: 40.026 ų

Kpoint list
5 0 0
0 5 0
0 0 5
Coordinates
x y z Weight
0.0000000 0.0000000 -0.4898589 0.016
-0.1224647 0.1224647 -0.3673942 0.016
-0.2449294 0.2449294 -0.2449294 0.016
-0.3673942 0.3673942 -0.1224647 0.016
-0.4898589 0.4898589 0.0000000 0.016
0.1224647 -0.1224647 -0.3673942 0.016
0.0000000 0.0000000 -0.2449294 0.016
-0.1224647 0.1224647 -0.1224647 0.016
-0.2449294 0.2449294 0.0000000 0.016
-0.3673942 0.3673942 0.1224647 0.016
0.2449294 -0.2449294 -0.2449294 0.016
0.1224647 -0.1224647 -0.1224647 0.016
0.0000000 0.0000000 0.0000000 0.008
0.1224647 0.1224647 -0.6123236 0.016
0.0000000 0.2449294 -0.4898589 0.016
-0.1224647 0.3673942 -0.3673942 0.016
-0.2449294 0.4898589 -0.2449294 0.016
-0.3673942 0.6123236 -0.1224647 0.016
0.2449294 0.0000000 -0.4898589 0.016
0.1224647 0.1224647 -0.3673942 0.016
0.0000000 0.2449294 -0.2449294 0.016
-0.1224647 0.3673942 -0.1224647 0.016
-0.2449294 0.4898589 0.0000000 0.016
0.3673942 -0.1224647 -0.3673942 0.016
0.2449294 0.0000000 -0.2449294 0.016
0.1224647 0.1224647 -0.1224647 0.016
0.0000000 0.2449294 0.0000000 0.016
-0.1224647 0.3673942 0.1224647 0.016
0.4898589 -0.2449294 -0.2449294 0.016
0.3673942 -0.1224647 -0.1224647 0.016
0.2449294 0.0000000 0.0000000 0.016
0.1224647 0.1224647 0.1224647 0.016
0.0000000 0.2449294 0.2449294 0.016
0.6123236 -0.3673942 -0.1224647 0.016
0.4898589 -0.2449294 0.0000000 0.016
0.3673942 -0.1224647 0.1224647 0.016
0.2449294 0.0000000 0.2449294 0.016
0.1224647 0.1224647 0.3673942 0.016
0.2449294 0.2449294 -0.7347883 0.016
0.1224647 0.3673942 -0.6123236 0.016
0.0000000 0.4898589 -0.4898589 0.016
-0.1224647 0.6123236 -0.3673942 0.016
-0.2449294 0.7347883 -0.2449294 0.016
0.3673942 0.1224647 -0.6123236 0.016
0.2449294 0.2449294 -0.4898589 0.016
0.1224647 0.3673942 -0.3673942 0.016
0.0000000 0.4898589 -0.2449294 0.016
-0.1224647 0.6123236 -0.1224647 0.016
0.4898589 0.0000000 -0.4898589 0.016
0.3673942 0.1224647 -0.3673942 0.016
0.2449294 0.2449294 -0.2449294 0.016
0.1224647 0.3673942 -0.1224647 0.016
0.0000000 0.4898589 0.0000000 0.016
0.6123236 -0.1224647 -0.3673942 0.016
0.4898589 0.0000000 -0.2449294 0.016
0.3673942 0.1224647 -0.1224647 0.016
0.2449294 0.2449294 0.0000000 0.016
0.1224647 0.3673942 0.1224647 0.016
0.7347883 -0.2449294 -0.2449294 0.016
0.6123236 -0.1224647 -0.1224647 0.016
0.4898589 0.0000000 0.0000000 0.016
0.3673942 0.1224647 0.1224647 0.016
0.2449294 0.2449294 0.2449294 0.016

Energies

Ebs -79.6861173 eV
Ekin 81.4707178 eV
Uscf 14.6154492 eV
Eldau 0.0000000 eV
Eso 0.0000000 eV
DUext 0.0000000 eV
Enegf 0.0000000 eV
Exc -65.0535996 eV
I-e -105.5644393 eV
I-I -140.9158149 eV
Ekinion 0.0000000 eV
Etot -215.4476867 eV

Pressure (static)

Molecule Solid Units
1.855735 1.855735 kbar

Timing

Environment
Mode Parallel
Number of nodes 24
Timing
Start 2023-01-19T14-01-46
End 2023-01-19T14-02-26

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