"PAO.BasisType nodes" does not work properly with siesta 4.0
Affects | Status | Importance | Assigned to | Milestone | |
---|---|---|---|---|---|
Siesta |
Fix Released
|
Medium
|
Nick Papior | ||
4.0 |
Fix Released
|
Medium
|
Alberto Garcia | ||
4.1 |
Fix Released
|
Medium
|
Nick Papior |
Bug Description
SIESTA 4.0 does not give right total energies when nodes type of PAO is used. Total energies of Ti atom and single crystal (two atoms) calculated using siesta 3.2 and 4.0 are below.
# calculation setting is ...
pseudopotential: scalar relativistic correction is added to the pbe INP file in siesta library (FHI 98).
Ecut: 240 Ry
Basis: DZP, PAO.EnergyShift = 0.005 Ry
Ti crystal: HCP, two atoms in an unitcell
When I used "PAO.BasisType splite", I've got Etot(atom) = -109.22 eV and Etot(bulk) = -228.49.
But, when "PAO.BasisType nodes" is used, Etot(atom) = -57.83 eV and Etot(bulk) = -201 eV.
So, I've tested nodes type PAOs using siesta 3.2, then the results are
Etot(atom) = -109.242 eV and Etot(bulk) = -228.304 eV.
SIESTA 3.2 gives resonable results, although error in cohesive energy is large, but 4.0 does not.
arch.make files of siesta 3.2 and 4.0 are the same. Intel compiler + mkl (2013 version)+ openmpi were used. I also tested with gfortran compiled excutable (serial compilation), but the results are same as Intel compiler+
no longer affects: | siesta/trunk |
Changed in siesta: | |
milestone: | none → 4.0.1 |
Changed in siesta: | |
status: | Fix Committed → Fix Released |
Thanks for your report.
Please provide your .fdf files and the .psf pseudopotential file.