First thanks for your suggestions<br>I did calculation as per your suggestion but still I couldn't get success. there is an error (error in DGETRF) has come in output. <br>you suggest to include p and d projector, so my question is which orbital (inner, outer or both), we should include in calculation.<br>
kindly give me useful suggestion regarding my problem.<br><br>Thank You sir<br><br><div class="gmail_quote">On Wed, Jan 21, 2009 at 8:52 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;">I've not much experience in producing PP, but I recognize some problems in your input<br>
file. I can point them out, while you wait for a more definitive reply...<br>
<div class="Ih2E3d"><br>
premlata pandit wrote:<br>
> Dear Pwscf User<br>
> We have generated ultrasoft pseudopotential for Pm by using following<br>
> configuration<br>
> 4F 4 3 5.00 0.00 2.10 2.10 2.50<br>
> 4F 4 3 0.00 -0.10 2.10 2.10 3.50<br>
<br>
</div>These two rows look strange to me. If you want to generate US PP, you need at least 2<br>
energies for each channels and specify the 2nd cutoff radius bigger than the first. They<br>
are the same for the channels you want pseudize within the norm-conserving recipe.<br>
I don't understand if your input above is for US with rel=1 or for NC with rel=2.<br>
In the relativistic case (rel=2), for each l, the number of projectors doubles (you have<br>
one with j=l+1/2 and another with j=l-1/2, where j is the number you specify in the last<br>
column).<br>
So, your input for relativistic USPP should look more like:<br>
<br>
4F 4 3 5.00 0.00 2.10 2.40 2.50<br>
4F 4 3 0.00 -0.10 2.10 2.40 2.50<br>
4F 4 3 0.00 0.00 2.10 2.40 3.50<br>
4F 4 3 0.00 -0.10 2.10 2.40 3.50<br>
<br>
Of course this is not sufficient to get a relativistic US-PP, you need to play a lot with<br>
cut-off radius and energies as well as maybe adding p or d projectors... it is usually a<br>
difficult task to obtain a working PP for rare earth elements.<br>
<div class="Ih2E3d"><br>
> 6S 1 0 2.00 0.00 2.40 2.40 0.50<br>
><br>
> By using above configuration, we have got output.<br>
<br>
</div>This does not mean that the PP will work correctly elsewhere than the atom in the<br>
configuration used for generating the PP...<br>
<br>
My suggestion is to look at the input files for PP generation in<br>
espresso/atomic_doc/pseudo_library/LDA/REL/ and understand what you need to specify.<br>
<br>
Regards<br>
<br>
GS<br>
<div class="Ih2E3d"><br>
<br>
<br>
>But when we used<br>
> split 4F configuration ( i.e. more than 2 ), we found some error.<br>
> The input file Pm2.in, which is used to generated pp, is also attached<br>
> with this mail.<br>
> There are some question -<br>
> 1. is input file and generated pseudopotential is correct?<br>
> 2. Why we did not get results, when we used split 4F configuration ?<br>
> anyone can help me , i would be greatful.<br>
><br>
> Premlata Pandit<br>
> Ph.d. student,<br>
> Barkatullah university,<br>
> Bhopal 462026,<br>
> MP, India<br>
><br>
><br>
</div>> ------------------------------------------------------------------------<br>
><br>
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--<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>
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</blockquote></div><br><br clear="all"><br>-- <br>With Regards <br>Premlata Pandit<br>Ph.d. student,<br>Barkatullah university,<br>Bhopal 462026,<br>MP, India <br>