[Wien] (no subject)

[XU ZUO]

Thank you so much for the help. 

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of
jadhikari at clarku.edu
Sent: Tuesday, April 17, 2007 11:31 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] (no subject)


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
> _______________________________________________
> 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