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
