[Wien] local rotation matrix

[Igor Djerdj]

Dear prof. Blaha,
Thx for your answer. Just one additional question. Since I am running LSDA+U 
method, should I in the step where you wrote to run x lapw1 (with full 
k-mesh) run with spin polarized and -orb switch too?
Regards,
Igor


----- Original Message ----- 
From: "Peter Blaha" <pblaha at theochem.tuwien.ac.at>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Monday, August 13, 2007 8:00 AM
Subject: Re: [Wien] local rotation matrix


> Usually it is NOT allowed to change the local rotation matrix by hand
> unless one really knows what one does in a certain case.
>
> 2 possible solutions:
> a) Try the QTL program. This lets you define various rotations in the
> input. (But I admit, it is a bit tricky and complicated.)
>
> b)
> Change NSYM in case struct to 1 (and make sure, the identity is the
> first operation)
> x kgen  (generate a "full k-mesh" without symmetry)
> Change back to original struct file
> x lapw1 (with full k-mesh)
> Change local rotation matrix as you like
> x lapw2 -qtl
>
> (Do not run an scf cycle with this rotation matrix, since it would
> require more LMs in the case.in2 file.)
>
> Unless I'm mistaken, this should be "save".
>
>
> Igor Djerdj schrieb:
>> Dear all,
>> I have a question concerning local rotation matrix. I have done and
>> saved scf calculation using default values for local rotation matrix.
>> Now, I want to change from global to local coordinate system to get dz2
>> and dx2y2 as bonding orbitals pointed with their lobes into oxygen. I
>> changed in struct file local rotation matrix around V atom, and now the
>> question is what should I do the next in order to calculate DOS, should
>> I run the programs according the order in w2web interface or should I
>> rerun again scf?
>> Regards,
>> Igor
>>
>>
>>
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