[Wien] (no subject)

XU ZUO xzuo at nankai.edu.cn
Tue Apr 17 04:18:18 CEST 2007


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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