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

[tran at theochem.tuwien.ac.at]

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
> 
> 
> 
>