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
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,

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,
Ravi

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

2009-05-28 Thread apostnik 
> 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?

Hi,
I can figure out only one explanation, namely
that your SystemLabel does not correspond (any more)
to the name of your .XV file

Apart from this, it could happen that an earlier UseSaveXV = F
precedes over the following UseSaveXV = T in your input file,
in which case the XV won't be read, but you won't get
the above warning either...

Best regards

Andrei