[Wien] SYM program

[Peter Blaha]

Please read the description in the latest version of the UG (and make
sure, you have the latest qtl-program installed.

hamad at fhi-berlin.mpg.de schrieb:
> Dear Peter,
>             How can charges be obtained in a coordinate system of a
> distorted octahedral environment using the QTL program??
> 
> Best regards
> Bothina
> 
>> This is a very old comment and no longer valid.
>> As far as I know G.Vielsack is not in science anymore for 15 years or so
>> and I do not have this program either.
>>
>> My suggestion is to use the standard setup for scf, and then use the
>> QTL-program to calculate partial charges in a coordinate system of your
>> choice.
>>
>> The new QTL program by Pavel Noval, which we will release in the next
>> days with the next WIEN2k version, allows in very simple manner to
>> select a specific coordinate system.
>>
>>
>> Ruben Weht schrieb:
>>> Dear Peter and Wien2k users,
>>>
>>> In the userguide a program done by G. Vielsack, SYM, is mentioned.
>>>
>>> If I understood well it is to compute the corresponding LMs
>>> for an arbitrary local rotation matrix and then to do
>>> a SCF calculation with that matrix and LMs.
>>>
>>> I would appreciate it very much if you can tell me how to get
>>> that program or to contact Dr. vielsack.
>>>
>>> Thanks in advance,
>>>
>>>               Ruben
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>>
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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