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 > > If you go through a lot of hammers each month, I don't think it necessarily > means you're a hard worker. It may just mean that you have a lot to learn > about proper hammer maintenance - J. Handey > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
