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

[Eyvaz Isaev]

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. 

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  ¡© 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
> > _______________________________________________
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> Pw_forum at pwscf.org
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> 


-------------------------------------------------------------------
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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