gt; Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>> Subject: Re: [Wien] LAPW0 error using mBJ potential
>>
>> Thank you very much for the explanation.
>>
>&
: Wed, 19 Apr 2017 17:19:35
From: Marcelo Barbosa <marcelo.b.barb...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] LAPW0 error using mBJ potential
T
o Barbosa wrote:
>
>> Date: Wed, 19 Apr 2017 14:02:43
>> From: Marcelo Barbosa <marcelo.b.barb...@gmail.com>
>> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at&
Dear Prof. Tran,
The file case.vrespsum was ok but the file case.r2v was empty.
Therefore, I checked the file case.in0 and saw that I had the option N2RV
instead of R2V (after running init_mbj_lapw).
Changing this option, everything worked ok.
After several trials, I found out what happened.
I
Dear Sirs,
I did a simulation using a simple cell of Ga2O3 with the PBE functional and
then I applied the mBJ potential to get a better band gap and density of states.
This simulation ran without problems.
Then, I decided to simulate a supercell of Ga2O3 with size 1x3x2 and changing
one of the
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