[Wien] mBJ gap GaAs

[Parker, David S.]

Jianxin, indeed, I have done many non-spin-polarized calculations with mBJ
and so.  Best, David

On 4/15/14 11:04 AM, "Zhu, Jianxin" <jxzhu at lanl.gov> wrote:

>Dear Dr. Tran, 
>
>Can I use the -so option together with the mBJ functional?
>
>In the UG, I see that (i) the -so option cannot be used together with -hf;
>(ii) the -so option seems to be ok together with -eece at the expense that
>-eece can be used only for spin-polarized calculations.
>Please correct me if I'm wrong.
>
>Thanks, 
>
>Jianxin 
>
>
>
>On 4/15/14 12:51 AM, "tran at theochem.tuwien.ac.at"
><tran at theochem.tuwien.ac.at> wrote:
>
>>Hi,
>>
>>yes, 1.63 eV is the value that you should obtained with mBJ. This value
>>is
>>in much better agreement with experiment than LDA or PBE, but you should
>>not expect perfect agreement with experiment. However, by varying
>>manually the value of c [Eq. (3) of PRL 102, 226401 (2009)] you can get
>>more or less any value of the band gap that you want (an increase of
>>c leads to an increase of the band gap). For this, you have
>>to specify yourself the values of alpha, beta and e in case.in0abp
>>(c=alpha and choose 0 and 1 for beta and e, respectively).
>>You can find some explanations at the very end of Sec. 4.5.9 in the
>>user's
>>guide.
>>
>>F. Tran
>>
>>On Tue, 15 Apr 2014, sollebac wrote:
>>
>>> Dear wien2k users,
>>> Im trying to calculate the gap mBJ  of GaAs as an example following the
>>> user-guide. Everything finished ok  but the value that  I got is 1.63
>>>eV  at Gamma,  while the experimental value are  ~1.52 (300K)  and ~1.42
>>>(0K).  How can i
>>> get close value to experimental?  i mean how can i converge the value
>>>(1.63)  to get the best value close to experimental?  the k-points are
>>>560 IBZ and is
>>> not-spin-polarized.
>>> thank in advance.
>>> Jose Luis      
>>> 
>
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