[Wien] a note on lattice parameter optimization

[Dr. K. C. Bhamu]

Yes, I used PBESol followed by mBJ.

On Feb 8, 2018 2:28 PM, <tran at theochem.tuwien.ac.at> wrote:

> Hi,
>
> Did you use mBJ to calculate the band gap in both procedures?
>
> FT
>
> On Thursday 2018-02-08 09:35, Dr. K. C. Bhamu wrote:
>
> Date: Thu, 8 Feb 2018 09:35:08
>> From: Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
>> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.
>> at>
>> To: A Mailing list for WIEN2k users <Wien at zeus.theochem.tuwien.ac.at>
>> Subject: [Wien] a note on lattice parameter optimization
>>
>> Hello,
>>
>> Using experimental lattice parameters(a Ang), I optimized the structure
>> with two options.
>>
>> 1. Directly optimized the structure without min_lapw ... and the
>> optimized lattice parameters are in the vicinity of Exp a (~0.01 Ang
>> accuracy) and the calculated band gap (from mBJ2) is in agreement with
>> reported value ~0.3 eV less.
>>
>> 2. First relaxed the structure and then optimized this relaxed structure
>> (without min_lapw ....). In this case the optimized lattice parameters are
>> reduced by ~0.05 Ang and the band gap vanished or largely reduced.
>>
>>
>> Why is the second way of doing band structure not working?
>>
>> I tested it on many systems. In some case system became metal and in some
>> cases band gap largely reduced when  I used the fully relaxed structure for
>> optimization.
>>
>>
>> Thanks,
>>
>>
>> Bhamu
>>
>>
>>
>>
>>
>>
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