[Wien] What is wrong with the DOS of TiO2 ?

[koitzsch]

Probably you have calculated beforehand the band structure on special k-grid
and then you may have forgotten to change back to the scf grid. For the DOS
calculation you need to sample your whole Irred. Brillouin Zone.

If that is the case
change in *.in1 back to unit 4
(if you modified *.klist as well, run x kgen)
run_lapw -i 1
and then proceed with the DOS

Best Regards

Christian Koitzsch
University of Neuchatel
Dep. of Physics
CH-2000 Neuchatel
Switzerland


----- Original Message ----- 
From: <panzhijun2002 at sjtu.edu.cn>
To: <Wien at zeus.theochem.tuwien.ac.at>
Sent: Thursday, October 30, 2003 9:11 AM
Subject: [Wien] What is wrong with the DOS of TiO2 ?


> Hi,everyone:
>    When I perform the calculation of DOS for TiO2 provided in the USER
GUIDE FOR WIEN2K in page 138,error appears.The error shows as following:
>
>     \'FERMI\' - number of k-points inconsistent when reading kgen
>     \'FERMI\' - check IN1 and KGEN files!
>
> The error information listed above emerges in the file of lapw2.error.How
can I solve this problem?Please help me.I am looking forward on your
responses.Thank you very much.
>