[Pw_forum] GIPAW: impossible value for nrc

[Carlo Nervi]

Dear all,
I'm getting crazy with GIPAW... :-)
Finally I did a step back and did the nmr-example provided by Seitsonen 
on his web pages, using the Si_pbe-20070930.UPF PP. All works! I got 
exactly the same results.

Well, than I decided to use the Si.pbe-rrkj.in included in the 
pseudo_library/PBE/SR dir. Here it is, just to make sure all is okay:

  &input
     title='Si',
     zed=14.0,
     rel=1,
     config="[Ne] 3s2.0 3p2.0 3d-2.0"
     iswitch=3,
     dft='PBE',
  /
  &inputp
    lloc=2,
    pseudotype=1,
    file_pseudopw='Si.pbe-rrkj.UPF',
    author='ADC',
  /
3
3S  1  0  2.00  0.00  2.20  2.20
3P  2  1  2.00  0.00  2.40  2.40
3D  3  2 -2.00  0.20  2.40  2.40

If I use this generated PP the scf.out looks okay.
Than I modified it in order to create the PP for gipaw:

  &input
     title='Si',
     zed=14.0,
     rel=1,
     config="[Ne] 3s2.0 3p2.0 3d-2.0"
     iswitch=3,
     dft='PBE',
  /
  &inputp
    lloc=2,
    pseudotype=1,
    file_pseudopw='Si.pbe-rrkj.UPF',
    file_recon='Si.pbe-rrkj.recon',
    lgipaw_reconstruction = .true.
    tm = .true.
    author='ADC',
  /
3
3S  1  0  2.00  0.00  2.20  2.20
3P  2  1  2.00  0.00  2.40  2.40
3D  3  2 -2.00  0.20  2.40  2.40
  &test
  /
3
3S  1  0  2.00  0.00  2.20  2.20
3P  2  1  2.00  0.00  2.40  2.40
3D  3  2 -2.00  0.20  2.40  2.40

If  I use this generated PP the scf.out contain
      WARNING: Pseudopotential #  1 file : H.pbe-tm-gipaw.UPF
      WARNING: WFC # 1(1S) IS NOT CORRECTLY NORMALIZED: norm=  1.421108
      WARNING: WFC HAS BEEN NOW RENORMALIZED

      WARNING: Pseudopotential #  1 file : H.pbe-tm-gipaw.UPF
      WARNING: WFC # 2(2P) IS NOT CORRECTLY NORMALIZED: norm= 26.282579
      WARNING: WFC HAS BEEN NOW RENORMALIZED


Is this output from pw.x normal?
Furthermore, the gipaw crash every time. One error message is:
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from cdiaghg : error #        87
      diagonalization (ZHEGV*) failed
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

The parallel version of gipaw.x crash in a different way, mumbling 
something about glibc and malloc() (out of memory I suppose...)

I'm using the 4.1CVS version, snapshot of January 2009.
Any help would be greately appreciated!
Thank you,
	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/