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>
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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>