[Pw_forum] structure optimization with LDA+U

[Jun Dai]

Thanks Sclauzero, I will take care of this issue.


ÔÚÄúµÄÀ´ÐÅÖÐÔø¾­Ìáµ½:
>From: Gabriele Sclauzero <sclauzer at sissa.it>
>Reply-To: PWSCF Forum <pw_forum at pwscf.org>
>To: PWSCF Forum <pw_forum at pwscf.org>
>Subject: Re: [Pw_forum] structure optimization with LDA+U
>Date:Thu, 14 May 2009 12:25:59 +0200
>
>Just a warning on top of this: if you're using UPF v2.x.x pseudopotentials and
applying 
>the U to atomic species with a single-character name (like "O" for instance),
those 
>subroutines may not recognize the species (even after it has been inserted). If
so, either 
>use UPF v1 or update to the latest CVS, where it should have been fixed.
>
>GS
>
>Giuseppe Mattioli wrote:
>> You must edit by hand the following files:
>> 
>> YOUR_QE/PW/set_hubbard_l.f90
>> 
>> YOUR_QE/PW/tabd.f90
>> 
>> adding the lacking atoms and specifying the shell occupancies.
>> 
>> Make some tests...!
>> 
>> Yours
>> 
>> Giuseppe
>> 
>> On Thursday 14 May 2009 10:38:36 Jun Dai wrote:
>> 
>>  > Dear QE users,
>> 
>>  > I tried to do a vc-relax optimization within LDA+U, but there's an error
>> 
>>  > saying "pseudopotential not yet inserted", so is it possible to do
>> 
>>  > optimizations with lda+u in QE, if yes, how? Thanks.
>> 
>>  >
>> 
>>  >
>> 
>>  >
>> 
>>  >
>> 
>>  > ------------------------------
>> 
>>  > Best regards,
>> 
>>  > Jun Dai
>> 
>>  >
>> 
>>  > =============================================================
>> 
>>  > J. Dai
>> 
>>  > Ph.D. Candidate,
>> 
>>  > Hefei National Laboratory For Physical Sciences at the Microscale,
>> 
>>  > University of Science and Technology of China,
>> 
>>  > Hefei, Anhui, 230026,
>> 
>>  > People's Republic of China
>> 
>>  > Tel.: 86-551-3606428
>> 
>>  > Fax.: 86-551-3602969
>> 
>>  > E-mail: jdai3 at mail.ustc.edu.cn
>> 
>>  > =============================================================
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>
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>| Gabriele Sclauzero, PhD Student                  |
>| c/o:   SISSA & CNR-INFM Democritos,              |
>|        via Beirut 2-4, 34014 Trieste (Italy)     |
>| email: sclauzer at sissa.it                         |
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------------------------------
Best regards,
Jun Dai

=============================================================
 J. Dai
 Ph.D. Candidate,
 Hefei National Laboratory For Physical Sciences at the Microscale,
 University of Science and Technology of China,
 Hefei, Anhui, 230026,
 People's Republic of China
 Tel.: 86-551-3606428
 Fax.: 86-551-3602969
 E-mail: jdai3 at mail.ustc.edu.cn
=============================================================