[Wien] Energy range problem in XSPEC

[SWG]

Dear Prof Blaha and Wien users,

 

Yes. I did rerun   x lapw2 -qtl   after  x lapw1.

 

If I am looking at the output files correctly, my case.output1 does not seem
to contain eigenvalues at high energies and neither could I see any high
energy value in output2.

 

Case.output1: WARNING: RKmax reduced due to NMATMAX

 

Case.output2:  BAND#1000  E=  0.63270  WEIGHT= 0.0000000

 

Case.outputt:  EMAX reduced due to lower HIGHEST BAND-minimum

 

In the manual, the rough guide given for NMATMAX=10000 ==> 1GB (==> cells
with about 80-150 atoms/unitcell. My PC has 2GB RAM and the Cu2S specimen
has 144 atoms/unitcell. Hence, I do not know why it is giving me NMATMAX
problem.

 

Please advice me on what to do. Should I reduce the number of k-points in
the initialization section;  x kgen?

 

Regards,

 

Siew Wei GOH

School of Chemistry

University of New South Wales

Sydney NSW 2052, Australia

Tel: +61 (2) 9385 5519

 

-----Original Message-----

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha

Sent: Friday, May 13, 2005 5:20 PM

To: A Mailing list for WIEN2k users

Subject: Re: [Wien] Energy range problem in XSPEC

 

> Following the advise in the manual, I increased EMAX in case.in1 up to 4.0

> Ry and rerun x lapw1. Then I edited case.inxs to calculate LIII-spectrum
in

> the energy range between -2 and 15 eV. However, when I plotted the
spectrum,

> the energy is only between -2 to ~ 2.5 eV! I do not understand why this is

> so when it had plotted an energy range between -2 to 15 eV when I
attempted

> TiC as an example.

 

After   x lapw1    did you rerun    x lapw2 -qtl ???

 

Have a look into the output files.

case.output1 :   does it contain eigenvalues at high energies ?

     output2:  (at the bottom) is there a high energy ?

     outputt : (tetra) does it complain about limiting the E-range due to

                lower Energy of highest band?

> 

> On another attempt, I tried to change the emin/emax windows in case.in1

> (K-VECTORS FROM UNIT) from "4  -7.0  4.0" to "4  -2.0  4.0". This

> inadvertently decreases the max energy from ~2.5 to 1.0 eV.

 

Using   -2.0 means, you cut-off some low lying states. (check output1

to see its effect). Don't do this.

 

 

                                      P.Blaha

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

Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna

Phone: +43-1-58801-15671             FAX: +43-1-58801-15698

Email: blaha at theochem.tuwien.ac.at    WWW:
http://info.tuwien.ac.at/theochem/

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

_______________________________________________

Wien mailing list

Wien at zeus.theochem.tuwien.ac.at

http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20050515/512db24d/attachment.html