GENERAL INFO

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

SETTINGS

Parameter Value Units
SystemName bulk FeN in ZB structure --- COOP curves
SystemLabel fen
LongOutput false
NumberOfSpecies 2
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 false
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
2.155 2.155 0
0 2.155 2.155
2.155 0 2.155

MOLECULAR INFO

Cell Volume: 20.016 ų

Kpoint list
0 7 0
0 0 7
7 0 0
Coordinates
x y z Weight
0.0000000 -0.6612364 0.0000000 0.0058309
0.1102061 -0.5510304 -0.1102061 0.0058309
0.2204121 -0.4408243 -0.2204121 0.0058309
0.3306182 -0.3306182 -0.3306182 0.0058309
0.4408243 -0.2204121 -0.4408243 0.0058309
0.5510304 -0.1102061 -0.5510304 0.0058309
0.6612364 0.0000000 -0.6612364 0.0058309
-0.1102061 -0.5510304 0.1102061 0.0058309
0.0000000 -0.4408243 0.0000000 0.0058309
0.1102061 -0.3306182 -0.1102061 0.0058309
0.2204121 -0.2204121 -0.2204121 0.0058309
0.3306182 -0.1102061 -0.3306182 0.0058309
0.4408243 0.0000000 -0.4408243 0.0058309
0.5510304 0.1102061 -0.5510304 0.0058309
-0.2204121 -0.4408243 0.2204121 0.0058309
-0.1102061 -0.3306182 0.1102061 0.0058309
0.0000000 -0.2204121 0.0000000 0.0058309
0.1102061 -0.1102061 -0.1102061 0.0058309
0.2204121 0.0000000 -0.2204121 0.0058309
0.3306182 0.1102061 -0.3306182 0.0058309
0.4408243 0.2204121 -0.4408243 0.0058309
-0.3306182 -0.3306182 0.3306182 0.0058309
-0.2204121 -0.2204121 0.2204121 0.0058309
-0.1102061 -0.1102061 0.1102061 0.0058309
0.0000000 0.0000000 0.0000000 0.00291545
0.1102061 -0.7714425 0.1102061 0.0058309
0.2204121 -0.6612364 -0.0000000 0.0058309
0.3306182 -0.5510304 -0.1102061 0.0058309
0.4408243 -0.4408243 -0.2204121 0.0058309
0.5510304 -0.3306182 -0.3306182 0.0058309
0.6612364 -0.2204121 -0.4408243 0.0058309
0.7714425 -0.1102061 -0.5510304 0.0058309
-0.0000000 -0.6612364 0.2204121 0.0058309
0.1102061 -0.5510304 0.1102061 0.0058309
0.2204121 -0.4408243 0.0000000 0.0058309
0.3306182 -0.3306182 -0.1102061 0.0058309
0.4408243 -0.2204121 -0.2204121 0.0058309
0.5510304 -0.1102061 -0.3306182 0.0058309
0.6612364 0.0000000 -0.4408243 0.0058309
-0.1102061 -0.5510304 0.3306182 0.0058309
0.0000000 -0.4408243 0.2204121 0.0058309
0.1102061 -0.3306182 0.1102061 0.0058309
0.2204121 -0.2204121 0.0000000 0.0058309
0.3306182 -0.1102061 -0.1102061 0.0058309
0.4408243 0.0000000 -0.2204121 0.0058309
0.5510304 0.1102061 -0.3306182 0.0058309
-0.2204121 -0.4408243 0.4408243 0.0058309
-0.1102061 -0.3306182 0.3306182 0.0058309
0.0000000 -0.2204121 0.2204121 0.0058309
0.1102061 -0.1102061 0.1102061 0.0058309
0.2204121 0.0000000 0.0000000 0.0058309
0.3306182 0.1102061 -0.1102061 0.0058309
0.4408243 0.2204121 -0.2204121 0.0058309
-0.3306182 -0.3306182 0.5510304 0.0058309
-0.2204121 -0.2204121 0.4408243 0.0058309
-0.1102061 -0.1102061 0.3306182 0.0058309
0.0000000 0.0000000 0.2204121 0.0058309
0.1102061 0.1102061 0.1102061 0.0058309
0.2204121 0.2204121 0.0000000 0.0058309
0.3306182 0.3306182 -0.1102061 0.0058309
-0.4408243 -0.2204121 0.6612364 0.0058309
-0.3306182 -0.1102061 0.5510304 0.0058309
-0.2204121 0.0000000 0.4408243 0.0058309
-0.1102061 0.1102061 0.3306182 0.0058309
0.0000000 0.2204121 0.2204121 0.0058309
0.1102061 0.3306182 0.1102061 0.0058309
0.2204121 0.4408243 -0.0000000 0.0058309
-0.5510304 -0.1102061 0.7714425 0.0058309
-0.4408243 0.0000000 0.6612364 0.0058309
-0.3306182 0.1102061 0.5510304 0.0058309
-0.2204121 0.2204121 0.4408243 0.0058309
-0.1102061 0.3306182 0.3306182 0.0058309
-0.0000000 0.4408243 0.2204121 0.0058309
0.1102061 0.5510304 0.1102061 0.0058309
0.2204121 -0.8816486 0.2204121 0.0058309
0.3306182 -0.7714425 0.1102061 0.0058309
0.4408243 -0.6612364 -0.0000000 0.0058309
0.5510304 -0.5510304 -0.1102061 0.0058309
0.6612364 -0.4408243 -0.2204121 0.0058309
0.7714425 -0.3306182 -0.3306182 0.0058309
0.8816486 -0.2204121 -0.4408243 0.0058309
0.1102061 -0.7714425 0.3306182 0.0058309
0.2204121 -0.6612364 0.2204121 0.0058309
0.3306182 -0.5510304 0.1102061 0.0058309
0.4408243 -0.4408243 0.0000000 0.0058309
0.5510304 -0.3306182 -0.1102061 0.0058309
0.6612364 -0.2204121 -0.2204121 0.0058309
0.7714425 -0.1102061 -0.3306182 0.0058309
-0.0000000 -0.6612364 0.4408243 0.0058309
0.1102061 -0.5510304 0.3306182 0.0058309
0.2204121 -0.4408243 0.2204121 0.0058309
0.3306182 -0.3306182 0.1102061 0.0058309
0.4408243 -0.2204121 0.0000000 0.0058309
0.5510304 -0.1102061 -0.1102061 0.0058309
0.6612364 0.0000000 -0.2204121 0.0058309
-0.1102061 -0.5510304 0.5510304 0.0058309
0.0000000 -0.4408243 0.4408243 0.0058309
0.1102061 -0.3306182 0.3306182 0.0058309
0.2204121 -0.2204121 0.2204121 0.0058309
0.3306182 -0.1102061 0.1102061 0.0058309
0.4408243 0.0000000 0.0000000 0.0058309
0.5510304 0.1102061 -0.1102061 0.0058309
-0.2204121 -0.4408243 0.6612364 0.0058309
-0.1102061 -0.3306182 0.5510304 0.0058309
0.0000000 -0.2204121 0.4408243 0.0058309
0.1102061 -0.1102061 0.3306182 0.0058309
0.2204121 0.0000000 0.2204121 0.0058309
0.3306182 0.1102061 0.1102061 0.0058309
0.4408243 0.2204121 -0.0000000 0.0058309
-0.3306182 -0.3306182 0.7714425 0.0058309
-0.2204121 -0.2204121 0.6612364 0.0058309
-0.1102061 -0.1102061 0.5510304 0.0058309
0.0000000 0.0000000 0.4408243 0.0058309
0.1102061 0.1102061 0.3306182 0.0058309
0.2204121 0.2204121 0.2204121 0.0058309
0.3306182 0.3306182 0.1102061 0.0058309
-0.4408243 -0.2204121 0.8816486 0.0058309
-0.3306182 -0.1102061 0.7714425 0.0058309
-0.2204121 0.0000000 0.6612364 0.0058309
-0.1102061 0.1102061 0.5510304 0.0058309
-0.0000000 0.2204121 0.4408243 0.0058309
0.1102061 0.3306182 0.3306182 0.0058309
0.2204121 0.4408243 0.2204121 0.0058309
0.3306182 -0.9918546 0.3306182 0.0058309
0.4408243 -0.8816486 0.2204121 0.0058309
0.5510304 -0.7714425 0.1102061 0.0058309
0.6612364 -0.6612364 0.0000000 0.0058309
0.7714425 -0.5510304 -0.1102061 0.0058309
0.8816486 -0.4408243 -0.2204121 0.0058309
0.9918546 -0.3306182 -0.3306182 0.0058309
0.2204121 -0.8816486 0.4408243 0.0058309
0.3306182 -0.7714425 0.3306182 0.0058309
0.4408243 -0.6612364 0.2204121 0.0058309
0.5510304 -0.5510304 0.1102061 0.0058309
0.6612364 -0.4408243 0.0000000 0.0058309
0.7714425 -0.3306182 -0.1102061 0.0058309
0.8816486 -0.2204121 -0.2204121 0.0058309
0.1102061 -0.7714425 0.5510304 0.0058309
0.2204121 -0.6612364 0.4408243 0.0058309
0.3306182 -0.5510304 0.3306182 0.0058309
0.4408243 -0.4408243 0.2204121 0.0058309
0.5510304 -0.3306182 0.1102061 0.0058309
0.6612364 -0.2204121 0.0000000 0.0058309
0.7714425 -0.1102061 -0.1102061 0.0058309
0.0000000 -0.6612364 0.6612364 0.0058309
0.1102061 -0.5510304 0.5510304 0.0058309
0.2204121 -0.4408243 0.4408243 0.0058309
0.3306182 -0.3306182 0.3306182 0.0058309
0.4408243 -0.2204121 0.2204121 0.0058309
0.5510304 -0.1102061 0.1102061 0.0058309
0.6612364 0.0000000 0.0000000 0.0058309
-0.1102061 -0.5510304 0.7714425 0.0058309
0.0000000 -0.4408243 0.6612364 0.0058309
0.1102061 -0.3306182 0.5510304 0.0058309
0.2204121 -0.2204121 0.4408243 0.0058309
0.3306182 -0.1102061 0.3306182 0.0058309
0.4408243 0.0000000 0.2204121 0.0058309
0.5510304 0.1102061 0.1102061 0.0058309
-0.2204121 -0.4408243 0.8816486 0.0058309
-0.1102061 -0.3306182 0.7714425 0.0058309
0.0000000 -0.2204121 0.6612364 0.0058309
0.1102061 -0.1102061 0.5510304 0.0058309
0.2204121 0.0000000 0.4408243 0.0058309
0.3306182 0.1102061 0.3306182 0.0058309
0.4408243 0.2204121 0.2204121 0.0058309
-0.3306182 -0.3306182 0.9918546 0.0058309
-0.2204121 -0.2204121 0.8816486 0.0058309
-0.1102061 -0.1102061 0.7714425 0.0058309
0.0000000 0.0000000 0.6612364 0.0058309
0.1102061 0.1102061 0.5510304 0.0058309
0.2204121 0.2204121 0.4408243 0.0058309
0.3306182 0.3306182 0.3306182 0.0058309

Energies

Ebs -125.6127464 eV
Ekin 956.2732364 eV
Uscf 159.3734619 eV
Eldau 0.0000000 eV
Eso 0.0000000 eV
DUext 0.0000000 eV
Enegf 0.0000000 eV
Exc -450.2348939 eV
I-e -1126.5693734 eV
I-I -585.7251313 eV
Ekinion 0.0000000 eV
Etot -1046.8827003 eV

Pressure (static)

Molecule Solid Units
-349.764808 -349.763624 kbar

Timing

Environment
Mode Parallel
Number of nodes 12
Timing
Start 2023-01-19T14-06-24
End 2023-01-19T14-06-45

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