[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
-------------- next part --------------
A non-text attachment was scrubbed...
Name: winmail.dat
Type: application/ms-tnef
Size: 1642 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20070417/049502d4/winmail.bin
More information about the Wien
mailing list