[Wien] LSTART Error

[mostefa djermouni]

Dear Prof. Peter Blaha Sir,

Thank you very much for your response. But there are two points necessary to understanding:
1/ How can I know if an ion of my system wants to be divalent or trivalent after SCF cycle ?

2/ If I want to use the example of the 3d transition metals, there is Co+3 (6 electrons in d-orbital) and Co+2 (7 electrons in d-orbital), if I want to break down of Hund's rule with the different configurations for Co+3 "Low-spin, Intermediate-spin and High-spin", How can I do this with 7 electrons.
 

Looking forward to your response.

Best regards.

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


________________________________
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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