[Pw_forum] Relativistics PPs + pp.x problems

[Conor Hogan]

Just realised that the problem is so(nt) should not be .true. when
lspinorb=.false. in the scf run: a quick fix is setting so(nt)=.false. in
init_is_1.f90 for this run - of course the bug is still present for some
reason, but I can at least stop banging my head off the wall for today.
Regards,
Conor

> 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
>        [...]
>        fcoef(ih,kh,is1,is2,nt)=coeff
>        [...]
>      endif
> because fcoef is not allocated. This appears to be because fcoef is only allocated if lspinorb=.true. :
> 
> PW/allocate_nlpot.f90
>   if (lspinorb) then
>     [...]
>     allocate (fcoef(nhm,nhm,2,2,nsp))
>     [...]
>   else
>     [...]
>   endif
> 
> 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.
> Conor
> 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 
>                                               http://www.etsf.eu    
>  
> The early bird gets the worm, but the second mouse gets the cheese. - S. Wright
> 
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> means you're a hard worker. It may just mean that you have a lot to learn 
> about proper hammer maintenance - J. Handey
> 
> 
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