[Wien] mBJ gap GaAs

[Zhu, Jianxin]

David, 

Thanks a lot. I will give it a try.

Best, 

Jianxin

--
#################################
Jian-Xin Zhu, Ph.D
Theoretical Division, MS B262
Los Alamos National Laboratory
Los Alamos, New Mexico 87545
Phone: (505) 667 2363 (T-4);
(505) 667 6602 (CINT)
Fax: (505) 665 4063
Email (main): jxzhu at lanl.gov
Email (backup): physjxzhu at gmail.com
URL: http://theory.lanl.gov
#################################





On 4/15/14 9:07 AM, "Parker, David S." <parkerds at ornl.gov> wrote:

>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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