[Pw_forum] GIPAW: impossible value for nrc

Carlo Nervi carlo.nervi at unito.it
Wed Apr 22 14:32:09 CEST 2009

Dear all,
I'm trying to use GIPAW module for NMR calculations.
With the very helpful suggestions of Lorenzo Paulatto I generated the 
PAW Pseudopotentials of C and H, including gipaw. With these PP I 
performed geometry optimization whithin the cell (calculation='relax') 
and subsequently run the "calculation='scf'".

When I try to run gipaw.x module, I always get

   from init_gipaw_1 : error #    1
   impossible value for nrc

The values for  rc, rs,
	 nrc,	 nrs,	 nt,	 msh(nt)	 are:
    0.000000000000000E+000  0.000000000000000E+000
            0           0           1         745

so both nrc and nrs are zero, whereas they are required to be >=1.
I tried also to copy the original PP files into the directory .save 
created by pw.x, but with no success.

The gipaw input I used is:

         job = 'nmr'
         tmp_dir = 
   file_reconstruction ( 1 ) = 'H.pbe-paw-gipaw.recon'
   file_reconstruction ( 2 ) = 'C.pbe-paw-gipaw.recon'
         isolve = 0
         iverbosity = 1
         q_gipaw = 0.01
         spline_ps = .true.
         use_nmr_macroscopic_shape = .true.
        prefix = 'Hex1'

Is there anything that I missed?
Could somebody give yto me further hints on what I have to do?
Thank you in advance,
Carlo Nervi carlo.nervi at unito.it Tel:+39 011 6707507/8
Fax: +39 011 6707855   -   Dipartimento di Chimica IFM
via P. Giuria 7, 10125 Torino, Italy

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