[Pw_forum] Issue with PAW-BLYP pseudopots and spin-polarized calculations.

[Gisela Bocan]

There goes my input file:

Thanks again for the help!

Gisela.

&control
   prefix      = 'myprefix',
   outdir      = '/myoutdir',
   pseudo_dir  = '/mypseudo',
   calculation = 'scf',
   tprnfor     = .true.,
   lkpoint_dir = .false.,
   verbosity   = 'high',
/
&system
   ibrav       = 8,
   celldm(1)   = 7.7199999870455960,
   celldm(2)   = 1.0000000000000000,
   celldm(3)   = 5.5000000092291739,
   nat         = 17,
   ntyp        = 3,
   ecutwfc     = 80,
   ecutrho     = 800.0,
   occupations = 'smearing',
   smearing    = 'gaussian',
   degauss     = 1.e-6,
   nspin       = 2,
   starting_magnetization(1) = 0.
   starting_magnetization(2) = 0.
   starting_magnetization(3) = 1.0
/
&electrons
   conv_thr = 1.d-8,
   diagonalization = 'cg',
   mixing_mode = 'plain',
   mixing_beta = 0.7D0,
/
ATOMIC_SPECIES
   F   18.9984032  F.blyp-n-kjpaw_t_psl.1.0.0.UPF
   Li  6.941       Li.blyp-s-kjpaw_t_psl.1.0.0.UPF
   H   1.00794     H.blyp-kjpaw_t_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
   H   0.00 0.00 .63636363   0  0  0
   F   0.00 0.00 3./11.   0  0  0
   Li  0.50 0.00 3./11.   0  0  0
   Li  0.00 0.50 3./11.   0  0  0
   F   0.50 0.50 3./11.   0  0  0
   Li  0.00 0.00 2./11.   0  0  0
   F   0.50 0.00 2./11.   0  0  0
   F   0.00 0.50 2./11.   0  0  0
   Li  0.50 0.50 2./11.   0  0  0
   F   0.00 0.00 1./11.   0  0  0
   Li  0.50 0.00 1./11.   0  0  0
   Li  0.00 0.50 1./11.   0  0  0
   F   0.50 0.50 1./11.   0  0  0
   Li  0.00 0.00 0.00000000   0  0  0
   F   0.50 0.00 0.00000000   0  0  0
   F   0.00 0.50 0.00000000   0  0  0
   Li  0.50 0.50 0.00000000   0  0  0
K_POINTS automatic
   4 4 1  1 1 1


On Wed, Nov 26, 2014 at 3:26 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:

> Please provide a simple input test
>
> P.
>
> On Wed, 2014-11-26 at 14:49 -0300, Gisela Bocan wrote:
> > Thanks for your answer!
> > The code version is 5.1
> >
> >
> > Gisela.
> >
> > On Wed, Nov 26, 2014 at 2:30 PM, Paolo Giannozzi
> > <paolo.giannozzi at uniud.it> wrote:
> >         Code version?
> >
> >         P.
> >
> >         On Fri, 2014-11-21 at 11:02 -0300, Gisela Bocan wrote:
> >         > Help!
> >         >          I am trying to run a scf calculation for an H atom
> >         on a
> >         > LiF(001) surface. I am using PAW-BLYP pseudopots from the
> >         pslibrary.
> >         >
> >         >
> >         > F.blyp-n-kjpaw_psl.1.0.0.UPF
> >         > Li.blyp-s-kjpaw_psl.1.0.0.UPF
> >         > H.blyp-kjpaw_psl.1.0.0.UPF
> >         >
> >         >
> >         > Everything works if I set nspin=1 but, on setting
> >         >
> >         >
> >         > nspin=2
> >         > starting_magnetization(1)=0
> >         > starting_magnetization(2)=0
> >         > starting_magnetization(3)=1           <-- H species
> >         >
> >         >
> >         > I get the following error:
> >         >
> >         >
> >         > Error in routine lsda_functionals (gcc_spin) (3):
> >         >      not implemented
> >         >
> >         >
> >         > This error does not occur if I change the pseudopots to
> >         PAW-PBESOL.
> >         > I am running version 5.1
> >         >
> >         >
> >         > ????
> >         > Thanks!
> >         >
> >         >
> >         > Dr. G. A. Bocan
> >
> >         > _______________________________________________
> >         > Pw_forum mailing list
> >         > Pw_forum at pwscf.org
> >         > http://pwscf.org/mailman/listinfo/pw_forum
> >
> >         --
> >          Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> >          Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> >          Phone +39-0432-558216, fax +39-0432-558222
> >
> >         _______________________________________________
> >         Pw_forum mailing list
> >         Pw_forum at pwscf.org
> >         http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
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>
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