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

[stefano de gironcoli]

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 
> <paolo.giannozzi at uniud.it <mailto: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 <mailto: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
>     >
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>     >
>     >         --
>     >          Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>     >          Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>     >          Phone +39-0432-558216, fax +39-0432-558222
>     >
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>     --
>      Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>      Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>      Phone +39-0432-558216, fax +39-0432-558222
>
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