Hello, I was also interested in that case (of potassium pseudo). It is possible to get it working with a custom PAO block from examples downloaded on the same page, but maybe somebody could explain how to make it work with default way of defining PAOs ? i.e. via EnergyShift parameter.
Peter On Tue, Oct 6, 2015 at 2:49 PM, Ludwig, Stephan < [email protected]> wrote: > Hello, > > > I have problems using the pseudopotential file K.psf from the > pseudo-database. > > I receive the error report: > > > atom: Estimated core radius 4.67876 > atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 5.04317 > atom: Maximum radius for r*vlocal+2*Zval: 4.73761 > GHOST: No ghost state for L = 0 > GHOST: WARNING: Ghost state for L = 1 > GHOST: No ghost state for L = 2 > KBgen: WARNING: Ghost states have been detected > KBgen: WARNING: Some parameter should be changed in the > KBgen: WARNING: pseudopotential generation procedure. > Stopping Program from Node: 0 > > > I read in the mail archive that this pseudopotential is not usable with > Siesta (in the database there was no hint for that). > > Is this true or did I make a mistake? > > If its true can anybody provide a tested pseudopotential for potassium/GGA? > > > Here is my input file: > > > # FDF for MeDH-TTP. > > SystemName KFe2As2 # Descriptive name of the system > SystemLabel kfe2as2 # Short name for naming files > > NumberOfAtoms 10 > NumberOfSpecies 3 > > %block Chemical_Species_label > 1 19 K > 2 26 Fe > 3 33 As > %endblock Chemical_Species_label > > LatticeConstant 3.842 Ang > > > %block LatticeParameters > 1.0 1.0 3.6078 90.0 90.0 90.0 > %endblock LatticeParameters > > ##Basis set Defenition## > > PAO.BasisType split # Type of PAO basis set > PAO.EnergyShift 0.02 Ry > PAO.SplitNorm 0.15 > PAO.BasisSize DZP # (DZP) Double-z + polarization > > > AtomicCoordinatesFormat NotScaledCartesianAng > %block AtomicCoordinatesAndAtomicSpecies > As 0.00000 0.00000 4.88600 3 As 1 > As 1.92100 1.92100 11.81650 3 As 2 > As 0.00000 0.00000 8.97500 3 As 3 > As 1.92100 1.92100 2.04450 3 As 4 > Fe 0.00000 1.92100 3.46525 2 Fe 5 > Fe 1.92100 0.00000 10.39575 2 Fe 6 > Fe 1.92100 0.00000 3.46525 2 Fe 7 > Fe 0.00000 1.92100 10.39575 2 Fe 8 > K 0.00000 0.00000 0.00000 1 K 9 > K 1.92100 1.92100 6.93050 1 K 10 > %endblock AtomicCoordinatesAndAtomicSpecies > > MeshCutoff 60.0 Ry #in paper 1 they chose 50Ha=25Ry > %block kgrid_Monkhorst_Pack > 2 0 0 0.0 > 0 2 0 0.0 > 0 0 2 0.0 > %endblock kgrid_Monkhorst_Pack > > DM.Mixingweight 0.05 #no experience in that leave it like in Si tutorial > DM.NumberPulay 8 > DM.Tolerance 1.d-4 #nothing said about this criterium so I chose de > default > DM.UseSaveDM true > ElectronicTemperature 50.0 K pp #nothing said about this criterium so I > chose de default > SolutionMethod diagon > UseSaveData true > > XC.functional GGA > XC.authors PBE > SpinPolarized false > > MaxSCFIterations 80 > MD.TypeOfRun CG # Type of dynamics: > MD.VariableCell false #nothing said about this part > MD.NumCGsteps 0 # Number of CG steps for coordinate optimization > MD.MaxCGDispl 0.2 Bohr # Maximum atomic displacement > # in one CG step (Bohr) > MD.MaxForceTol 0.00002 Ry/Bohr # Tolerance in the maximum > # atomic force (Ry/Bohr) like in paper 1 > > ##Output Specification## > > WriteMDhistory true # Trajectory information > WriteCoorStep true > WriteCoorXmol true > WriteMDXmol true > > WriteEigenvalues false > WriteKbands false > WriteBands false > WriteWaveFunctions false > WriteMullikenPoP 1 > > > > Thanks and regards > > > Stephan > >
