[Pw_forum] Relativistics PPs + pp.x problems
Conor.Hogan at roma2.infn.it
Tue Sep 12 12:49:57 CEST 2006
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.
> 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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