[Wien] run SCF command to include SO in mBJ

[saurabh samant]

Dear Tran Sir,

Plz also confirm that while doing the single iteration to generate .r2v &
.vresp files during initialization of mbj with SO the command should be
runsp_lapw -so -NI -i 1. Also plz clarify if some other changes are needed
during initialisation and running of mBJ with SO.

Thanking you,
Yours sincerely
Saurabh Samant


On Fri, Nov 22, 2013 at 12:26 PM, <tran at theochem.tuwien.ac.at> wrote:

> yes
>
>
> On Fri, 22 Nov 2013, saurabh samant wrote:
>
>  Dear WIEN2k authors & users,
>>
>> I am doing spin-polarized GGA+SO+mbj calculations. After running GGA,
>> initializing and running SO, I initialized mBJ, run the single iteration,
>> saved lapw,
>> initialized mBJ again, changed the mixing scheme. At the end, to include
>> SO in mBJ, should the command to run mBJ SCF calculation is runsp_lapw -so.
>> Plz confirm
>> it.
>>
>> Thanking you,
>> Yours sincerely,
>> Saurabh Samant
>>
>>
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