<br>
<br>
<br>
Dear Sir,<br>
<br>
Thanks a lot for your kind reply.<br>
<br>
First time, I'm trying to generate a pseudo myself.<br>
<br>
Being newbie, some thing I can not understand clearly. <br>
<br>
As for example, in pwscf suite it's given for Os that<br>
*****************************************************************<br>
&input<br>
title='Os',<br>
zed=76.,<br>
rel=1,<br>
iswitch=3,<br>
config='[Xe] 4f14.0 5d6.0 6s2.0 6p0.0',<br>
dft='LDA'<br>
/<br>
&inputp<br>
lloc=0,<br>
pseudotype=3,<br>
file_pseudopw='Os.pz-rrkjus.UPF',<br>
nlcc=.true.,<br>
rcore=0.9,<br>
author='ADC',<br>
/<br>
4<br>
6P 2 1 0.00 0.00 2.60 2.60 1<br>
5D 3 2 6.00 0.00 1.90 2.30 1<br>
5D 3 2 0.00 -0.20 1.90 2.30 1<br>
6S 1 0 2.00 0.00 2.50 2.50 1<br>
*********************************************<br>
Though I can understand the meaning of the most of the input parameters,<br>
however, in last part , why the numbers are like these<br>
<br>
6P 0.00 2.60 2.60 1<br>
5D 0.00 1.90 2.30 1<br>
5D -0.20 1.90 2.30 1<br>
6S 0.00 2.50 2.50 1 , I can not understand clearly.<br>
<br>
I know that for Gd it will be like that <br>
<br>
6P 2 1 0.00<br>
5D 3 2 1.00<br>
5D 3 2 0.00<br>
6S 1 0 2.00 <br>
<br>
but what will be the other numbers for Gd????<br>
<br>
<br>
I'll be highly obliged if somebody kindly help me to understand <br>
the above points. First, I'll test the generated Gd pseudo and if <br>
it works well I'll defintely give it back to PWSCF website.<br>
<br>
Look forward to your kind help.<br>
<br>
With my best regards,<br>
SKS<br>
JNCASR<br>
BANGALORE<br>
<br>
<br>
<br>
<br>
---------- Forwarded message ----------<br>
<span class="gmail_quote">From: <b class="gmail_sendername">Dal Corso Andrea</b> <<a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a>><br>Date: Feb 27, 2008 8:29 PM<br>Subject: Re: Gd LDA pseudo<br>To: "S. K. S." <<a href="mailto:sks.jnc@gmail.com">sks.jnc@gmail.com</a>><br>
<br>
<br>
</span>Dear S.K.S.<br>
<br>
Presently I do not have a Gd pseudopotential.<br>
Please post this question to the pw_forum mailing list, maybe someone<br>
will be able to provide it.<br>
<br>
Best wishes<br>
<br>
Andrea<br>
<br>
<br>
<br>
<br>
---------- Forwarded message ----------<br>
<span class="gmail_quote">From: <b class="gmail_sendername">Dal Corso Andrea</b> <<a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a>><br>Date: Feb 27, 2008 8:29 PM<br>Subject: Re: Gd LDA pseudo<br>To: "S. K. S." <<a href="mailto:sks.jnc@gmail.com">sks.jnc@gmail.com</a>><br>
<br></span>Dear S.K.S.<br>
<br>
Presently I do not have a Gd pseudopotential.<br>
Please post this question to the pw_forum mailing list, maybe someone<br>
will be able to provide it.<br>
<br>
Best wishes<br>
<br>
Andrea<br>
<br>
On Wed, 2008-02-27 at 20:19 +0530, S. K. S. wrote:<br>
><br>
><br>
> Respected Sir,<br>
><br>
> May I get a Gd pseudo (LDA) for PWSCF from<br>
> you or any of your students???<br>
><br>
> I know that the rare earth is poorly described<br>
> by the plane waves. However, there are lot of DFT calculations<br>
> on Lanthanides and Ceria in literature.<br>
><br>
> Looking forward to your kind help.<br>
><br>
> With my best regards,<br>
> SKS<br>
> JNCASR<br>
> Bangalore<br>
><br>
> P.S. I'll be very happy to get someone as a coauthor if he/she<br>
> helps me by providing the above pseudo.<br>
<br>
--<br>
Andrea Dal
Corso Tel.
0039-040-3787428<br>
SISSA, Via Beirut 2/4 Fax. 0039-040-3787528<br>
34014 Trieste
(Italy)
e-mail: <a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a><br>
<br>
<br>
On Wed, 2008-02-27 at 20:19 +0530, S. K. S. wrote:<br>
><br>
><br>
> Respected Sir,<br>
><br>
> May I get a Gd pseudo (LDA) for PWSCF from<br>
> you or any of your students???<br>
><br>
> I know that the rare earth is poorly described<br>
> by the plane waves. However, there are lot of DFT calculations<br>
> on Lanthanides and Ceria in literature.<br>
><br>
> Looking forward to your kind help.<br>
><br>
> With my best regards,<br>
> SKS<br>
> JNCASR<br>
> Bangalore<br>
><br>
> P.S. I'll be very happy to get someone as a coauthor if he/she<br>
> helps me by providing the above pseudo.<br>
<br>
--<br>
Andrea Dal
Corso Tel.
0039-040-3787428<br>
SISSA, Via Beirut 2/4 Fax. 0039-040-3787528<br>
34014 Trieste
(Italy)
e-mail: <a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a><br>