[Pw_forum] Gd LDA pseudo

[S. K. S.]

Dear Sir,

Thanks a  lot  for  your  kind reply.

 First time,  I'm  trying to generate a pseudo myself.

 Being newbie, some thing I can not understand clearly.

 As for example, in pwscf suite it's given for Os that
*****************************************************************
  &input
    title='Os',
    zed=76.,
    rel=1,
    iswitch=3,
    config='[Xe] 4f14.0 5d6.0 6s2.0 6p0.0',
    dft='LDA'
 /
 &inputp
   lloc=0,
   pseudotype=3,
   file_pseudopw='Os.pz-rrkjus.UPF',
   nlcc=.true.,
   rcore=0.9,
   author='ADC',
 /
4
6P  2  1  0.00  0.00  2.60  2.60  1
5D  3  2  6.00  0.00  1.90  2.30  1
5D  3  2  0.00 -0.20  1.90  2.30  1
6S  1  0  2.00  0.00  2.50  2.50  1
*********************************************
Though I can understand the meaning of the most of the input parameters,
however,  in  last  part , why  the numbers are  like these

6P   0.00  2.60  2.60  1
5D   0.00  1.90  2.30  1
5D  -0.20  1.90  2.30  1
6S   0.00  2.50  2.50  1  , I can not understand clearly.

I know that for Gd it will be like that

6P   2    1   0.00
5D   3    2   1.00
5D   3    2    0.00
6S   1    0    2.00

but what will be the other numbers for Gd????


I'll be highly obliged if somebody kindly help me to understand
the above points. First,  I'll test the generated Gd pseudo and if
it works well  I'll  defintely  give  it  back to PWSCF website.

Look forward to your kind help.

With my best regards,
SKS
JNCASR
BANGALORE




---------- Forwarded message ----------
From: Dal Corso Andrea <dalcorso at sissa.it>
Date: Feb 27, 2008 8:29 PM
Subject: Re: Gd LDA pseudo
To: "S. K. S." <sks.jnc at gmail.com>


Dear S.K.S.

Presently I do not have a Gd pseudopotential.
Please post this question to the pw_forum mailing list, maybe someone
will be able to provide it.

Best wishes

Andrea




---------- Forwarded message ----------
From: Dal Corso Andrea <dalcorso at sissa.it>
Date: Feb 27, 2008 8:29 PM
Subject: Re: Gd LDA pseudo
To: "S. K. S." <sks.jnc at gmail.com>

Dear S.K.S.

Presently I do not have a Gd pseudopotential.
Please post this question to the pw_forum mailing list, maybe someone
will be able to provide it.

Best wishes

Andrea

On Wed, 2008-02-27 at 20:19 +0530, S. K. S. wrote:
>
>
>    Respected  Sir,
>
>    May I get a  Gd pseudo (LDA) for PWSCF  from
>    you or any of your students???
>
>    I know that the rare earth is poorly described
>    by the plane waves. However, there are lot of DFT  calculations
>    on Lanthanides  and Ceria  in literature.
>
>    Looking forward to your kind help.
>
>   With my best regards,
>   SKS
>   JNCASR
>   Bangalore
>
>   P.S.   I'll be very happy to get someone  as a coauthor if he/she
>   helps me by providing the above pseudo.

--
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
34014 Trieste (Italy)               e-mail: dalcorso at sissa.it


On Wed, 2008-02-27 at 20:19 +0530, S. K. S. wrote:
>
>
>    Respected  Sir,
>
>    May I get a  Gd pseudo (LDA) for PWSCF  from
>    you or any of your students???
>
>    I know that the rare earth is poorly described
>    by the plane waves. However, there are lot of DFT  calculations
>    on Lanthanides  and Ceria  in literature.
>
>    Looking forward to your kind help.
>
>   With my best regards,
>   SKS
>   JNCASR
>   Bangalore
>
>   P.S.   I'll be very happy to get someone  as a coauthor if he/she
>   helps me by providing the above pseudo.

--
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
34014 Trieste (Italy)               e-mail: dalcorso at sissa.it
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