Re: [SIESTA-L] (urgent) warning: XV file not found
Hi Tim, There are two things, which I suggest you check: (i) you actually have the XV file in the same folder where you are running the job; (ii) the filename should match the System Label (for e.g. if you XV file is abc.XV; then your system label should be abc) Hope this helps, Ravi On Thu, May 28, 2009 at 7:20 AM, tim evans tim...@googlemail.com wrote: Hi, I have relaxed the structure and I have revised the .fdf file with the relaxed results to start other calculations and I have switched UseSaveData to .true. but I receive the warning that XV file not found. It also occurs when I use MD.UseSaveXV. Please guide me how I should arrange the input file in a way that it can read the XV file I have? Regards, Tim
Re: [SIESTA-L] (urgent) warning: XV file not found
Dear Dr. Postnikov and Ravi, thanks for your reply. It is odd, I have already followed what you mentioned in your emails 1. same systemlabel 2. same folder 3. not preceding by a false XV using command Still I receive the warning below is my input: SystemNameGaNPSS SystemLabelGaNPSS NumberOfSpecies4 NumberOfAtoms 72 %block ChemicalSpeciesLabel ;;; %endblock ChemicalSpeciesLabel %blockPAO.BasisSizes ; %endblock PAO.BasisSizes Diag.Divide-and-Conquer F LatticeConstant 1 Ang %block LatticeParameters ;;; 90 90 90 %endblock LatticeParameters AtomicCoordinatesFormatAng %block AtomicCoordinatesAndAtomicSpecies ; %endblock AtomicCoordinatesAndAtomicSpecies %block kgrid_Monkhorst_Pack 2 0 0 0 0 2 0 0 0 0 12 0 %endblock kgrid_Monkhorst_Pack XC.functional LDA XC.authorsCA Solution.Method diagon MeshCutoff 400 Ry DM.Tolerance 1.d-5 DM.NumberPulay 3 MaxSCFIterations 150 WriteCoorStep .true. WriteForces.true. WriteKbands.true. WriteCoorXmol .true. WriteBands .true. MD.TypeOfRun CG MD.VariableCell .false. MD.NumCGsteps 0 MD.MaxForceTol 0.01 eV/Ang DM.MixingWeight 0.1 MD.UseSaveXV .true. UseSaveData .true. Regards,
