[Wien] (no subject)

[jadhikari@clarku.edu]

Hi,

This happens when the energy limits are not found for certain l value.
Changing STOP to CONT and 0.000 to 0.005 or other increaments in case.in1
will help.


> Dear Colleagues,
>
> I am using Wien2k_07.2 to calculate the spin-orbit coupling effect in
> spinel
> ferrites. in order to explore the effect of correlation at the same time,
> exact exchange is mixed into the XC by adding the -eece option to
> runsp_lapw
> -so. However, lapw1 crashed when pure EE or HF is put into the
> case.ineece.
> The error message of lapw1 is following:
>
> ---------------------------------dnlapw1.error------------------------------
> ---
> **  Error in Parallel LAPW1
> **  LAPW1 STOPPED at Mon Apr 16 20:16:10 EDT 2007
> **  check ERROR FILES!
>  'SELECT' - no energy limits found for L= 1
>
>  'SELECT' - E-bottom   -0.70500   E-top -200.00000
>
>  'SELECT' - no energy limits found for L= 1
>
>  'SELECT' - E-bottom   -0.70500   E-top -200.00000
>
>  'SELECT' - no energy limits found for L= 1
>
>  'SELECT' - E-bottom   -0.70500   E-top -200.00000
>
>  'SELECT' - no energy limits found for L= 1
>
>  'SELECT' - E-bottom   -0.70500   E-top -200.00000
>
>  'SELECT' - no energy limits found for L= 1
>
>  'SELECT' - E-bottom   -0.70500   E-top -200.00000
>
>  'SELECT' - no energy limits found for L= 1
>
>  'SELECT' - E-bottom   -0.70500   E-top -200.00000
> ----------------------------------------------------------------------------
> ----------------------------
>
> This problem only happen when -eece and -so are appended to runsp_lapw
> together.However, in the user's guid, there is no details about runsp_lapw
> -eece -so.
>
> Any idea about this problem?
>
> Xu Zuo
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