GENERAL INFO

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

SETTINGS

Parameter Value Units
SystemName bulk Lead -- filtering by tolerance
SystemLabel pb_filter_tol
LongOutput false
NumberOfSpecies 1
WriteDenChar false
WriteMullikenPop 0
MatelNRTAB 1024
MeshCutOff 200 Ry
NetCharge 0 e
MaxSCFIterations 1000
MinSCFIterations 0
DM.NumberPulay 3
DM.NumberBroyden 0
DM.MixSCF1 true
DM.PulayOnFile false
DM.MixingWeight 0.05
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 0.0019 Ry
FixSpin false
TotalSpin 0 e * spin (1/2)
MD.BulkModulus 0.006798 Ry / Bohr³

ATOM INFO

Atomic coordinates [Å]

Lattice vectors
2.445 2.445 0
2.445 0 2.445
0 2.445 2.445

MOLECULAR INFO

Cell Volume: 29.233 ų

Kpoint list
7 0 0
0 7 0
0 0 7
Coordinates
x y z Weight
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0.0485673 0.6313749 -0.5342403 0.0058309
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0.0485673 0.0485673 0.0485673 0.0058309
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0.2428365 -0.1457019 0.2428365 0.0058309
0.3399711 -0.0485673 0.1457019 0.0058309
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0.1457019 -0.0485673 0.3399711 0.0058309
0.2428365 0.0485673 0.2428365 0.0058309
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0.2428365 -0.1457019 0.4371057 0.0058309
0.3399711 -0.0485673 0.3399711 0.0058309
0.4371057 0.0485673 0.2428365 0.0058309
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0.0485673 0.4371057 0.0485673 0.0058309
0.1457019 0.5342403 -0.0485673 0.0058309
-0.3399711 -0.1457019 0.6313749 0.0058309
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0.0485673 0.2428365 0.2428365 0.0058309
0.1457019 0.3399711 0.1457019 0.0058309
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0.0485673 0.0485673 0.4371057 0.0058309
0.1457019 0.1457019 0.3399711 0.0058309
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0.3399711 0.3399711 0.1457019 0.0058309
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0.0485673 -0.1457019 0.6313749 0.0058309
0.1457019 -0.0485673 0.5342403 0.0058309
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-0.4371057 0.5342403 0.1457019 0.00291545
-0.3399711 0.6313749 0.0485673 0.00291545
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0.0485673 0.6313749 0.0485673 0.00291545
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0.0485673 0.0485673 0.6313749 0.00291545
0.1457019 0.1457019 0.5342403 0.00291545
0.2428365 0.2428365 0.4371057 0.00291545
0.3399711 0.3399711 0.3399711 0.00291545

Energies

Ebs -30.1255244 eV
Ekin 30.7366970 eV
Uscf 1.1794775 eV
Eldau 0.0000000 eV
Eso 0.0000000 eV
DUext 0.0000000 eV
Enegf 0.0000000 eV
Exc -290.1945423 eV
I-e -15.8185886 eV
I-I -74.9023670 eV
Ekinion 0.0000000 eV
Etot -348.9993235 eV

Pressure (static)

Molecule Solid Units
-31.547746 -31.547746 kbar

Timing

Environment
Mode Parallel
Number of nodes 12
Timing
Start 2023-01-19T14-05-04
End 2023-01-19T14-05-08

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