[Wien] Core separation energy & RMT, please let us know the values

[Rocquefelte]

The problem with ZnO is related to the existence of semi-core states 
which are near to -6Ry.

Here is a copy of the case.outputst file:

E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state
1S -699.940285 -699.940285 1.00 1.00 1.0000 T
2S -85.104763 -85.104763 1.00 1.00 1.0000 T
2P* -74.944685 -74.944685 1.00 1.00 1.0000 T
2P -73.190086 -73.190086 2.00 2.00 1.0000 T
3S -9.495639 -9.495639 1.00 1.00 0.9996 T
3P* -6.279899 -6.279899 1.00 1.00 0.9985 F
3P -6.054663 -6.054663 2.00 2.00 0.9983 F
3D* -0.761030 -0.761030 2.00 2.00 0.9535 F
3D -0.734827 -0.734827 3.00 3.00 0.9514 F
4S -0.439409 -0.439409 1.00 1.00 0.2996 F

You clearly see that if you put CSE = -6 Ry, you will have core-leakage 
due to 3P states of zinc.
So one solution is to put CSE at -8 Ry, for instance. When you encounter 
such error message you should look at this outputst file.
It helps to understand how to solve the problem.

In addition, your RMT for Zn should be large than 1.79 .... Typically 
RMT(Zn)=2 bohr is required, at least.
While for oxygen, RMT(O) = 1.4 bohr is sufficient.

I also remind you that in WIEN2k you have automatic tools for the 
generation of the RMTs and for the definition of the CSE which are also 
available in the w2web interface.
It could be useful to use them, but I recommend you to check the output 
files to see if you have correctly generated the atomic structure ...

Regards

Xavier





On 03/08/2012 06:38 AM, 泉　康雄 wrote:
> Dear wien2k users:
>
>
> We are running wien2k version 11.1 on a machine equipped with Intel Xeon
> with
> operating system Scientific Linux 6.1, Intel Fortran Compiler and Intel
> Math Kernel Library.  We have just installed wien2k a couple of days ago
> and have begun to use it yesterday.
>
> The purpose of our calculations is to get chemical properties of
> inorganic compounds.
>
> *** Conditions ***
>
> The structure file is the crystal information for ZnO in addition to the
> info of Zn atom (Z = 30.0 and RMT = 1.79) and O atom (Z = 8.0 and RMT =
> 1.59).
>
> Core separation energy (CSE) was set to -6.3 Rydberg.
>
> "WARNING: R0 for atom -1 Z = 30.00 too big!"
> "Check ZnO.outputst for which atom/states the core-leakage occurs and
> rerun lstart with lower core-separation energy (or increase RMT)"
>
> We have been trying to solve this warning message by changing CSE
> between -5 and -10 and also RMT value between 1 and 2.5.
>
> *** Present problem ***
> THe warning message has not been solved and apppears constantly.  Please
> let us know how we solve this stage?  Thank you.
>
>
> Dr. Yasuo Izumi
> Department of Chemistry
> Graduate School of Science, Chiba University
> Yayoi 1-33, Inage-ku, Chiba 263-8522, Japan
>
> Phone          +81-43-290-3696
> FAX            +81-43-290-2783
> Electronic mail   yizumi at faculty.chiba-u.jp
> Website             http://cat.chem.chiba-u.jp/index_Eng.html
>
>
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