[CPMD-list] problems to run test

[Axel Kohlmeyer]

On Fri, 19 Sep 2003 08:25:54 -0300  Eduardo wrote:

> Sirs
> 
>     I am a beginner on cpmd, so, after to compile the 3.7.0 version 
> (thanks to all who help me, specially to Axel) and read the manual, I 
> ran some tests. The first one (extracted from the manual) is described 
> above:
> 
> ######################################################################

[...]

> 
> 
>   RECPNEW| ECPFILE NOT FOUND ./SI_SGS                                           
> 
> #################################################################################################
> 
> 
> 
> I tried others variations (./PPLIBNEW or PPLIBNEW/SI_SGS): the results are similar.
> Could please, advise me to fix this problem?
> 

hello eduardo,

stupid question: does the directory PPLIBNEW really exist 
as a subdirectory of your working directory? ...and is it readable?

if yes, there are two other methods you can try to access the 
pseudopotential files:
 - copy the file SI_SGS into your working directory _or_
 - set PP_LIBRARY_PATH to the _full_ path of your pseudopotential
   directory (e.g. by export PP_LIBRARY_PATH=/home/eduardo/cpmd/PPLIBNEW
   or setenv PP_LIBRARY_PATH  /home/eduardo/cpmd/PPLIBNEW)
   
and start the cpmd job with  './cpmd.x teste.dat'
in the first case you can also try './cpmd.x teste.dat .'

hope this helps,
	axel kohlmeyer.



> 		Thank you a lot in advance
> 
> 			yours
> 
> 
> 				Eduardo
> 
> 
> 
> 
> 
> -- 
> Eduardo Lemos de Sa - edulsa at quimica.ufpr.br
> Dep. Quimica - Universidade Federal do Parana
> Curitiba - PR - Brazil
> Box: 19081 - Zip: 81531-990 - Phone: +55(41)361-3300
> 
> 
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list
> 

--

=======================================================================
Axel Kohlmeyer      e-mail:  axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.