[Wien] Divalent Configuration Error

[Fecher, Gerhard]

You did not read or understand the e-mail of Peter

What you give is for sure not the case.inst file created by instgen_lapw.

Does the error appear with the case.inst file created by instgen_lapw ?

If you change the inst file by hand you should know what you are doing
otherwise lstart just crashes.

Just to repeat Peter: Note that the occupation in inst is not the final configuration after the self consisten cycles !!!!

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "mostefa djermouni [djermouni_mostefa at yahoo.fr]
Gesendet: Donnerstag, 13. September 2012 20:44
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] Divalent Configuration Error

Dear Wien2k Users,

I have used Wien2k_10.1 version to calculate Divalent EuO compound, so my wine2k is compiled with ifort 11.1.080 which the MKL are included.
My problem is :
When I change in .inst the electronic configuration of Eu and make it Divalent, I found an error like this:

LSTART ENDS
0.044u 0.012s 0:01.99 2.5%      0+0k 0+336io 0pf+0w
ERROR !!! nstop,iter,tets,test 312 4
 9.999999939225290E-009
You have to change your atomic configuration in EuO.inst

This is my .inst file, is the configuration true ? If no, Please guide me.

Eu
Xe 3
4, 3,3.0  N
4, 3,0.0  N
4,-4,4.0  N
4,-4,0.0  N
6,-1,1.0  N
6,-1,1.0  N
O
He 3
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,2.0  N
2,-2,0.0  N
****
****         END of input
 (instgen_lapw)

What shall I do to fix this problem ?

Thanks in advance

-------------------------------------------------------

Mostefa DJERMOUNI
Modeling and Simulation in Materials Science Laboratory
University of Sidi Bel-Abbes
22000 Sidi Bel-Abbes, Algeria
Tel: +213 795 626 105
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