[Pw_forum] Relativistics PPs + pp.x problems

Conor Hogan Conor.Hogan at roma2.infn.it
Tue Sep 12 11:48:53 CEST 2006

Dear developers,
I'm having some problems using pp.x with fully relativistic pseudopotentials, but with lspinorb=.false. (I just want to plot the potential: I generally calculate the charge density in this way, before switching on SO for the bandstructure) )
The code gives me a segmentation fault here:

PW/init_us_1.f90 : line 175 or so
     if (so(nt)) then
because fcoef is not allocated. This appears to be because fcoef is only allocated if lspinorb=.true. :

  if (lspinorb) then
    allocate (fcoef(nhm,nhm,2,2,nsp))

perhaps the distinction between so(nt) and lspinorb=.true. hasn't been 
looked after properly here? But then I dont know how the pw.x works ok...
Some quick hacks didn't fix the problem, after that I'm out of my depth.

Using ifort 9.0 on linux, PW 3.1 and 3.1.1 (routines are the same).

Best regards and thanks for all the general help in the forums.
PS Should I send problems like these direct to developers rather than the forum?


Dr. Conor Hogan                                --- -----  ---   --- 
Dipartimento di Fisica e CNR-INFM             |      :   |     :    
Universita' di Roma "Tor Vergata"             |--    :    ---  |---
Tel: +39 06 72594908 (NEW!)                   |      :       | :    
Fax: +39 06 2023507                            ---   :    ---  :    
http://www.fisica.uniroma2.it/~cmtheo-group/  European Theoretical  
                                              Spectroscopy Facility 
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