[Pw_forum] too many nodes for 1d1.x code

[lan haiping]

thank you , Eyvaz !

On 10/25/07, Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:
>
> Please follow the Netiquette accepted in the forum: no
> official call, just first name.
>
> Besides,
> >    config='[Ar] 3d1 4s0 4p0'
> looks strange. For Ti one has to treat semicore states
> (3s^2 3p^6) as valence, too.

i just thought the code would take the setting card of &inputp  as  valence
reference configuration.
I then changed the config setting to '[Ne]  3s2 3p6 3d1 4s0 4p0' , while
the code complained again.
i also tried to add more projector channels, such as
7
3S  1  0  2.00  0.00  1.80  2.00
3S  1  0  0.00  0.05  1.80  2.00
3P  2  1  6.00  0.00  2.00  2.00
3P  2  1  0.00  0.05  2.00  2.00
3D  3  2  1.00  0.00  2.00  2.00
4S  4  0  0.00  0.00  1.80  2.10
4P  5  1  0.00  0.00  2.20  2.20

 it  behaved as before, also gave me "too many nodes" . Such work is indeed
tricky.

Bests,
> Eyvaz.
>
> --- lan haiping <lanhaiping at gmail.com> wrote:
>
> > Hi,
> >  I am looking through the ld1.x code to  generate a
> > ncpp for  Ti element .
> > Taking the pseudo-configuration from the opium
> > package, and  suggestion of
> > Paolo's PP notation,  my calculations
> > alway complain "too many nodes".  I have tried to
> > change the rcut for the
> > channels , and also set rho0  to nozero value to use
> > 4 bessel functions . All these settings seem no
> > success .   I also tried to
> > set tm as true to use TM pseudo scheme , but the
> > code
> > complains 'too many attempts' this time .  Would you
> > please give me some
> > suggestion to deal with these situation  ¡(c) any
> > comments
> > are appreciated.  my input is below!
> >  cheers,
> > hai-ping
> >
> > cat > ti.in <<EOF
> >  &input
> >    title='Ti',
> >    zed=22.,
> >    rel=1,
> >    rlderiv=2.50,
> >    eminld=-4.0,
> >    emaxld=4.0,
> >    deld=0.02,
> >    nld= 2,
> >    iswitch=3,
> >    config='[Ar] 3d1 4s0 4p0'
> >    dft='PBE',
> >  /
> >  &inputp
> >    pseudotype=2,
> >    lloc= 1,
> >    rho0=0.01,
> >    file_pseudopw='Ti.RRKJ3.UPF',
> >  /
> > 5
> > 3S  1  0  2.00  0.00  1.80  2.00
> > 3P  2  1  6.00  0.00  2.00  2.00
> > 3D  3  2  1.00  0.00  2.00  2.00
> > 4S  4  0  0.00  0.00  1.80  2.10
> > 4P  5  1  0.00  0.00  2.20  2.20
> > EOF
> >
> > --
> > Hai-Ping Lan
> > Department of Electronics ,
> > Peking University , Bejing, 100871
> > lanhaiping at gmail.com, hplan at pku.edu.cn
> > > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
> -------------------------------------------------------------------
> Prof. Eyvaz Isaev,
> Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
> Russia, and
> Condensed Matter Theory Group, Uppsala University, Sweden
> Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com
>
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-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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