[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
--
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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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