[Wien] why there is no case.in1c and case.in2c ?

[Fecher, Gerhard]

If there are no in1c, in2c etc files after the initialisation
then the structure has most probably an inversion center and does not need a complex calculation
or something else went wrong during initialisation and the creation of the in1, in2 etc files was not even started. 

In my experience "the box "complex calculation (no inversion)"" is usefull,
if you have an old complex case and re-introduce it to w2web, then you will need to check the no inversion box by hand
otherwise w2web will not recognize that it is a complex calculation.
Indeed, one should not check that box if one has a center of inversion and there is also no need to check it before initialisation.


Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "tran at theochem.tuwien.ac.at [tran at theochem.tuwien.ac.at]
Gesendet: Freitag, 6. Juni 2014 14:26
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] why there is no case.in1c and case.in2c ?

Hi,

according to my understanding, the box "complex calculation (no inversion)"
is useless and misleading. One should never select it even if there is no
inversion in the solid. So, do everything without selecting "complex ...".
During initialization, WIEN2k will automatically determine if there is
inversion or not, and create case.in1c and case.in2c if there is no
inversion.

F. Tran

On Fri, 6 Jun 2014, lin chensheng wrote:

> Dear users:
>
>        I want to do a no inversion caculation, and I select the "complex calculation (no inversion) "
>  function at the begining session.
>        Then I follow the w2web step by step until to the "x dstart" function, But there is no case.in1c and
> case.in2c produced, then the "x dstart" crashed saying that
>        can not found the case.in1c and case.2c files.
>
>       What is wrong? May I simply copy the case.in1_st to case.in1c, and copy cast.in2_st to case.in2c. When
> I do this and refresh the web,
>        it shows the words " complex selected"   just under the  "x dstart" button, and the "x dstart"
> calculation can run smoothly.
>
>        Is it right to do this? How can I produce the case.in1c and case.in2c automatically?
>
>
> Best regards
> Chensheng Lin
>
>
>
>