[Wien] local rotation matrix

[Peter Blaha]

Yes, of course. The same way as before, just with a "full" k-mesh.

Igor Djerdj schrieb:
> 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
>>>
>>>
>>>
>>> ------------------------------------------------------------------------
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien