Dear PWSCF users<br> <br>I need fully relativistic ultrasoft pseudo-potential  for Pm. I tried to generate it , but did not get success. If anyone can help me, I would be grateful. its very important  for my Ph.d. work. <br>
<br>Thank you  <br><br><br><div class="gmail_quote">On Wed, Jan 28, 2009 at 2:24 PM, Gabriele Sclauzero <span dir="ltr"><<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
To generate such pseudopotential is not an easy task, especially for those who have not<br>
much experience (included me). I think it's unprobable that someone of this community will<br>
do it for you in a short time (or maybe even in a long time).<br>
<br>
If you want to generate by yourself and you want some help, you have at least to show that<br>
you understand some basics on USPPs.<br>
<br>
So, please first read some documentation/paper/tutorial about Vanderbilt USPPs (maybe<br>
you'll find some on Vanderbilt's site <a href="http://www.physics.rutgers.edu/%7Edhv/uspp/" target="_blank">http://www.physics.rutgers.edu/~dhv/uspp/</a>), then<br>
maybe try to generate and test a scalar-relativistic PP and then switch to<br>
fully-relativistic.<br>
<br>
GS<br>
<div><div></div><div class="Wj3C7c"><br>
premlata pandit wrote:<br>
> Dear pwscf users,<br>
> I have been trying to generate the ultrasoft  pseudo potential for Pm<br>
> rare earth compound, but I've some problem<br>
> Here is my input file<br>
><br>
>  &input<br>
>      title='Pm',<br>
>      zed=61.0,<br>
>      rel=2,<br>
>      rlderiv=2.50,<br>
>      eminld=-4.0,<br>
>      emaxld=4.0,<br>
>      deld=0.02,<br>
>      nld=3,<br>
>      config='[Xe]4f5.00 6s2.0 5d0.0 6p0.00',<br>
>      iswitch=3,<br>
>      dft='LDA'<br>
>  /<br>
>  &inputp<br>
>    pseudotype=3,<br>
>    lloc=0,<br>
>    nlcc=.true.,<br>
>    rcore=1.5,<br>
>    rcloc=2.5,<br>
>    file_pseudopw='Pm.RRKJ3.UPF',<br>
>  /<br>
>  11<br>
> 4F  4  3  5.00  0.00  2.20  2.30   2.50<br>
> 4F  4  3  0.00 -0.20  2.20  2.30   2.50<br>
> 4F  4  3  0.00 -0.20  2.20  2.30   3.50<br>
> 4F  4  3  0.00 -0.20  2.20  2.30   3.50<br>
> 5D  3  2  0.00 -0.30  1.80  2.40   1.50<br>
> 5D  3  2  0.00 -0.30  1.80  2.40   1.50<br>
> 5D  3  2  0.00 -0.30  1.80  2.40   2.50<br>
> 5D  3  2  0.00 -0.30  1.80  2.40   2.50<br>
> 6P  2  1  0.00  0.00  2.30  2.30   0.50<br>
> 6P  2  1  0.00  0.00  2.30  2.30   1.50<br>
> 6S  1  0  2.00  0.00  2.40  2.40   0.50<br>
><br>
> At the end ld1.x calculation we found the error--<br>
><br>
>       Wfc   5D  rcut= 1.802  Estimated cut-off energy=       69.67 Ry<br>
>       This function has    0 nodes for 0 < r <    1.802<br>
>       Wfc-us  5D rcutus= 2.373  Estimated cut-off energy=    19.47 Ry<br>
>      Message from routine compute phi:<br>
>      negative determinant<br>
><br>
>       ld=   3.166003 f2ae -0.121907 faenor  0.027736<br>
>            1        1260        1259   100.899617435058<br>
><br>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
>      from compute_chi : error #         1<br>
>      n is too large<br>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
><br>
>      stopping ...<br>
><br>
>    could someone suggest me what should i do to generate pseudopotential<br>
> for Pm<br>
> compound and what i doing wrong here.<br>
> --<br>
> Premlata Pandit<br>
> Ph.d. student,<br>
> Barkatullah university,<br>
> Bhopal 462026,<br>
> MP, India<br>
><br>
><br>
</div></div>> ------------------------------------------------------------------------<br>
><br>
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<br>
--<br>
<br>
<br>
o ------------------------------------------------ o<br>
| Gabriele Sclauzero, PhD Student                  |<br>
| c/o:   SISSA & CNR-INFM Democritos,              |<br>
|        via Beirut 2-4, 34014 Trieste (Italy)     |<br>
| email: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>                         |<br>
| phone: +39 040 3787 511                          |<br>
| skype: gurlonotturno                             |<br>
o ------------------------------------------------ o<br>
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</blockquote></div><br><br clear="all"><br>-- <br>Premlata Pandit<br>Ph.d. student,<br>Barkatullah university,<br>Bhopal 462026,<br>MP, India <br>