[Pw_forum] V pseudopotential

[Jun Dai]

Giuseppe, thanks very much for the experience you shared, it's really valuable,
^_^. 


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] V pseudopotential
>Date:Tue, 7 Jul 2009 12:07:16 +0200
>
>I don't have any V normcons pseudo for you, but I still would share some 
>results. I'm trying to study a 6 atom rutile TiO2 cell with the pbe0 hybrid 
>functional (48 electrons, convergence achieved by using a k444 grid in the 
>case of the pbe xc). Honestly, I didn't understand how to deal with the q grid 
>in the case of periodic systems (the nqx variables. In the case of molecules I 
>managed to have fine results by using the gamma point and a 111 q grid), then 
>I tried different grids (q111, q222, q444). The q111 case requires reasonable 
>resources but doesn't provide reliable results. The q222 case is already very 
>expensive and the achieved results are still not very good. I regard a lattice 
>parameter optimization in this case as a "bath of blood" (dunno if you say 
>something similar...:-)). The q444 case... don't do it, please. I suspect that 
>V oxide cells are larger, so work harder on the DFT+U calculations...
>
>However, look (more than two seconds) at the /yourespresso/atomic_doc/ 
>directory. It should be really easy to generate a norm conserving V 
>pseudopotential. Then, make several tests in order to say if your 
>pseudopotential is a good one (and this is a little more difficult). It is 
>indeed one of the more instructive tasks if you want understand (on a 
>practical basis) how to perform reliable calculations.
>
>Yours
>Giuseppe
>
>
>On Monday 06 July 2009 18:41:33 Jun Dai wrote:
>> Dear all,
>> I want to have a try of the hybrid functional implemented in Q-E for a
>> vanadium oxide system, since the LDA+U failed to give reasonable results,
>> and the ultrasoft pp seems not supported yet, so can someone share a copy
>> of norm-conserving V pseudopotential with me? Thanks in advance.
>>
>>
>>
>>
>> ------------------------------
>> 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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>   Giuseppe Mattioli                            
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