[Pw_forum] structure optimization with LDA+U

[Jun Dai]

Thanks Giuseppe, I will have a try.


ÔÚÄúµÄÀ´ÐÅÖÐÔø¾­Ìáµ½:
>From: Giuseppe Mattioli <giuseppe.mattioli at mlib.ism.cnr.it>
>Reply-To: PWSCF Forum <pw_forum at pwscf.org>
>To: Jun Dai <jdai3 at mail.ustc.edu.cn>,
PWSCF Forum <pw_forum at pwscf.org>
>Subject: Re: [Pw_forum] structure optimization with LDA+U
>Date:Thu, 14 May 2009 11:06:19 +0200
>
>
>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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------------------------------
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
=============================================================