[Wien] Ghost Bands and Fermi Energy of Zirconium

Ghosh SUDDHASATTWA ssghosh at igcar.gov.in
Fri Apr 16 15:37:28 CEST 2010


Dear Dr.Blaha, 
I had attached my case.in1 file in my previous mail. 
WFFIL        (WFPRI, SUPWF)

  8.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT

  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)

 0    0.30      0.000 CONT 1

 0   -3.72      0.001 STOP 1

 1   -2.07      0.002 CONT 1

 1    0.30      0.000 CONT 1

 2    0.30      0.005 CONT 1

K-VECTORS FROM UNIT:4   -9.0       2.5    18   emin/emax/nband #red

Sir, I had initially thought that there are no ghost bands. 
But there are two things 
1. The Fermi energy does not match with the previous result of Dr.Blaha (hcp
metal, PRB paper)
2. During the calculation of DOS, it gives an error in x qtl 
And then the SCF file itself changes and there are two lines at the end
which are present after running x qtl. 
"QTL ......"

This made me feel that there are probably ghost bands in the scf file. 
Thanks Dr. Blaha for informing that there are no ghost bands 
But why it gives an error during x qtl ?
I am not able to figure out? 

Suddhasattwa 



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