Hello, I still can not properly read a pseudopotential file. I have tried one for Fe which comes with the Examples and still got the same error.
I send the files and sreen dump of the error message and would appreciate some help. Best regards, Orlin Blajiev -- Orlin Blajiev Department of Metallurgy, Electrochemistry and Materials Science Faculty of Applied Science Vrije Universiteit Brussel Pleinlaan 2, B-1050 Brussels Belgium http://wwwtw.vub.ac.be/meta/ tel.: 32-(0)2-6293538 fax : 32-(0)2-6293200 Attachment Converted: "c:\cygwin\home\paz\e-mail\attach\scrdamp.png" # $Id: Fe.fdf,v 1.1 1999/04/20 12:52:43 emilio Exp $ # ----------------------------------------------------------------------------- # FDF for bcc iron # # GGA, Ferromagnetic. # Scalar-relativistic pseudopotential with non-linear partial-core correction # # E. Artacho, April 1999 # ----------------------------------------------------------------------------- SystemName bcc Fe ferro GGA # Descriptive name of the system SystemLabel Fe # Short name for naming files # Output options WriteCoorStep WriteMullikenPop 1 # Species and atoms NumberOfSpecies 1 NumberOfAtoms 1 %block ChemicalSpeciesLabel 1 26 Fe %endblock ChemicalSpeciesLabel # Basis PAO.EnergyShift 50 meV PAO.BasisSize DZP %block PAO.Basis Fe 2 0 2 P 6. 0. 2 2 0. 0. %endblock PAO.Basis LatticeConstant 2.87 Ang %block LatticeVectors 0.50000 0.500000 0.500000 0.50000 -0.500000 0.500000 0.50000 0.500000 -0.500000 %endblock LatticeVectors KgridCutoff 15. Ang %block BandLines 1 0.00000 0.000000 0.000000 \Gamma 40 2.00000 0.000000 0.000000 H 28 1.00000 1.000000 0.000000 N 28 0.00000 0.000000 0.000000 \Gamma 34 1.00000 1.000000 1.000000 P %endblock BandLines xc.functional GGA # Exchange-correlation functional xc.authors PBE # Exchange-correlation version SpinPolarized true # Logical parameters are: yes or no MeshCutoff 150. Ry # Mesh cutoff. real space mesh # SCF options MaxSCFIterations 40 # Maximum number of SCF iter DM.MixingWeight 0.1 # New DM amount for next SCF cycle DM.Tolerance 1.d-3 # Tolerance in maximum difference # between input and output DM DM.UseSaveDM true # to use continuation files DM.NumberPulay 3 SolutionMethod diagon # OrderN or Diagon ElectronicTemperature 25 meV # Temp. for Fermi smearing # MD options MD.TypeOfRun cg # Type of dynamics: MD.NumCGsteps 0 # Number of CG steps for # coordinate optimization MD.MaxCGDispl 0.1 Ang # Maximum atomic displacement # in one CG step (Bohr) MD.MaxForceTol 0.04 eV/Ang # Tolerance in the maximum # atomic force (Ry/Bohr) # Atomic coordinates AtomicCoordinatesFormat Fractional %block AtomicCoordinatesAndAtomicSpecies 0.000000000000 0.000000000000 0.000000000000 1 %endblock AtomicCoordinatesAndAtomicSpecies Fe pb rel pcec ATM3 no_date Troullier-Martins 4s 2.00r r= 2.00/4p 0.00r r= 2.00/3d 6.00r r= 2.00/4f 0.00r r= 2.00/ 4 3 1123 0.953366221795E-04 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<<inline: scrdamp.png>>
