[Pw_forum] GIPAW: impossible value for nrc

Carlo Nervi carlo.nervi at unito.it
Thu Apr 23 15:46:23 CEST 2009


Sorry, in the previous email I copy&paste another very similar error 
from another job. The error message regarding the nmr-example is the 
following:

If  I use this generated PP the scf.out contain
      Program GIPAW     v.4.1CVS starts ...
      Today is 23Apr2009 at 15:16:35

      Parallel version (MPI)

      Number of processors in use:       1

      WARNING: Pseudopotential #  1 file : Si.pbe-rrkj-gipaw.UPF
      WARNING: WFC # 1(3S) IS NOT CORRECTLY NORMALIZED: norm=  1.439008
      WARNING: WFC HAS BEEN NOW RENORMALIZED

      WARNING: Pseudopotential #  1 file : Si.pbe-rrkj-gipaw.UPF
      WARNING: WFC # 2(3P) IS NOT CORRECTLY NORMALIZED: norm=  1.940790
      WARNING: WFC HAS BEEN NOW RENORMALIZED
...
      chi_bare vGv (VV) in 10^{-6} cm^3/mol:
            -47.9269          0.0000          0.0000
              0.0000        -47.9269          0.0000
              0.0000          0.0000        -47.9269



%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from  grid_gather  : error #     63936
       f_out too small

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...

First: I cannot understand why I got the warnings after scf calculations
after simply adding the gipaw_recontruction=.true.

Sorry for bothering a lot...
   Carlo

-- 
------------------------------------------------------
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
http://lem.ch.unito.it/




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