[Pw_forum] pseudo-potential problem

[Gabriele Sclauzero]

To generate such pseudopotential is not an easy task, especially for those who have not 
much experience (included me). I think it's unprobable that someone of this community will 
do it for you in a short time (or maybe even in a long time).

If you want to generate by yourself and you want some help, you have at least to show that 
you understand some basics on USPPs.

So, please first read some documentation/paper/tutorial about Vanderbilt USPPs (maybe 
you'll find some on Vanderbilt's site http://www.physics.rutgers.edu/~dhv/uspp/), then 
maybe try to generate and test a scalar-relativistic PP and then switch to 
fully-relativistic.

GS

premlata pandit wrote:
> Dear pwscf users,
> I have been trying to generate the ultrasoft  pseudo potential for Pm 
> rare earth compound, but I've some problem
> Here is my input file
>  
>  &input
>      title='Pm',
>      zed=61.0,
>      rel=2,
>      rlderiv=2.50,
>      eminld=-4.0,
>      emaxld=4.0,
>      deld=0.02,
>      nld=3,
>      config='[Xe]4f5.00 6s2.0 5d0.0 6p0.00',
>      iswitch=3,
>      dft='LDA'
>  /
>  &inputp
>    pseudotype=3,
>    lloc=0,
>    nlcc=.true.,
>    rcore=1.5,
>    rcloc=2.5,
>    file_pseudopw='Pm.RRKJ3.UPF',
>  /
>  11
> 4F  4  3  5.00  0.00  2.20  2.30   2.50
> 4F  4  3  0.00 -0.20  2.20  2.30   2.50
> 4F  4  3  0.00 -0.20  2.20  2.30   3.50
> 4F  4  3  0.00 -0.20  2.20  2.30   3.50
> 5D  3  2  0.00 -0.30  1.80  2.40   1.50
> 5D  3  2  0.00 -0.30  1.80  2.40   1.50
> 5D  3  2  0.00 -0.30  1.80  2.40   2.50
> 5D  3  2  0.00 -0.30  1.80  2.40   2.50
> 6P  2  1  0.00  0.00  2.30  2.30   0.50
> 6P  2  1  0.00  0.00  2.30  2.30   1.50
> 6S  1  0  2.00  0.00  2.40  2.40   0.50
> 
> At the end ld1.x calculation we found the error--
> 
>       Wfc   5D  rcut= 1.802  Estimated cut-off energy=       69.67 Ry
>       This function has    0 nodes for 0 < r <    1.802
>       Wfc-us  5D rcutus= 2.373  Estimated cut-off energy=    19.47 Ry
>      Message from routine compute phi:
>      negative determinant
> 
>       ld=   3.166003 f2ae -0.121907 faenor  0.027736
>            1        1260        1259   100.899617435058    
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from compute_chi : error #         1
>      n is too large
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> 
>    could someone suggest me what should i do to generate pseudopotential 
> for Pm
> compound and what i doing wrong hare.
> -- 
> Premlata Pandit
> Ph.d. student,
> Barkatullah university,
> Bhopal 462026,
> MP, India
> 
> 
> ------------------------------------------------------------------------
> 
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-- 


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| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
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