Re: [SIESTA-L] (urgent) warning: XV file not found

2009-05-28 Thread Ravi Agrawal
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,

On Thu, May 28, 2009 at 7:20 AM, tim evans wrote:


 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?


Re: [SIESTA-L] (urgent) warning: XV file not found

2009-05-28 Thread tim evans
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
Still I receive the warning 

below is my input:


NumberOfAtoms   72

%block ChemicalSpeciesLabel
%endblock ChemicalSpeciesLabel

%endblock PAO.BasisSizes

Diag.Divide-and-Conquer F

LatticeConstant 1 Ang
%block LatticeParameters
;;;  90 90 90
%endblock LatticeParameters

%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

Solution.Method   diagon
MeshCutoff 400 Ry

DM.Tolerance   1.d-5
DM.NumberPulay 3
MaxSCFIterations   150

WriteCoorStep  .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.