there might be an issue when the number of electrons up or down is
exactly zero...
what if starting_magnetization(3) = 0.9 ?
stefano
On 11/26/2014 08:03 PM, Gisela Bocan wrote:
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
<[email protected] <mailto:[email protected]>> 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
> <[email protected] <mailto:[email protected]>> 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
> > [email protected] <mailto:[email protected]>
> > 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
> [email protected] <mailto:[email protected]>
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> _______________________________________________
> Pw_forum mailing list
> [email protected] <mailto:[email protected]>
> 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
[email protected] <mailto:[email protected]>
http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
