[Pw_forum] about PP PAW to Ti

[Martin Andersson]

Hi,

You can download atompaw from 
http://www.wfu.edu/~natalie/papers/pwpaw/man.html

It can generate paw files for QE and has a dataset that works for Ti in 
its library.

Cheers,
Martin Andersson
University of Copenhagen

On 4/19/2011 2:30 AM, Arles V. Gil Rebaza wrote:
> Hi QE user, i'm using QE 4.3 and i was trying to make a PP PAW to Ti, 
> but a have the next error message in the output file
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from new_paw_hamiltonian : error #         1
>      negative rho
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>
> This is my input file Ti.in . What's my mistake??
>
> &input
>     title='Ti'
>       zed=22,
>     config='[Ar] 4s2 3d2 4p0'
>     iswitch=3,
>     dft='PBE'
>     nld=3,
>         eminld=-10,
>         emaxld=10
>         deld=0.01d0,
>         rlderiv=2.3,
>  /
> &inputp
>    pseudotype=3,
>    nlcc=.true.,
>      new_core_ps = .true.
>      rcore=1.2000
>    lloc=-2,
>      rcloc=2.2000
>    file_pseudopw='Ti.pbe-paw_kj.UPF'
>    zval=4
>    lpaw=.true.
>      lnc2paw=.false.
>      which_augfun ='BESSEL'
>      rmatch_augfun= 2.3000
>    author='"Arles V." <arlesv at fisica.unlp.edu.ar 
> <mailto:arlesv at fisica.unlp.edu.ar>>'
>    tm = .true.
> !nX n  l   occ   nrg   rmin   rcut
>  /
> 6
> 3D  3 2 2.00    0.00    1.50    2.2000
> 3D  3 2 0.00   -0.40    1.50    2.2000
> 4S  1 0 2.00    0.00    1.50    2.2000
> 4S  1 0 0.00    0.30    1.50    2.2000
> 4P  2 1 0.00    0.00    1.50    2.2000
> 4P  2 1 0.00    0.70    1.50    2.2000
>
>
> Thank for advance.
>
> PhD stdn. Arles V. Gil Rebaza
> Instituto de Física de La Plata
> Argentina
>
>
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