[Wien] Again, scf no ghostband,x lapw2 ghost.:(

=?euc-kr?B?vue5zsij?= yangmino at samsung.com
Wed Feb 14 06:45:24 CET 2007


Dear wien user. 

I found several mails concerning about ghost band in mailing list.  But still I could not solve the problem. 

My case is cubic HfO2 and its elnes simulation with telnes.  I just want to simulate the Oxygen K edge considering cole-hole effects of the crystal as it is insulator with a big band gap.  I made supercell using the unitcell, did init_lapw it without any error and did run_lapw -p -ec 0.0001 -in1new 2 also without any error.  After 7 iteration in K-point parallel calculation, the energy converged. In this case I used RktMax=5 and 1 Kpoint. 

But the problem occured me when I ran x lapw -p -c -qtl after I did 'x kgen' to get the 6 6 6 k-mesh.
The error massage of "forrtl: severe (64) : input conversion error, unit 1002, file /scratch/ch_chbic.help032.

I checked /scratch/case.help032 and case.output2, and found the indication of ghost band near BAND 910. [Q(UE)=0.85 greater than Q(U)=0.17] 
I checked case.scf2 and can see the massage "QTL-B VALUE .EQ. 7202.95009 in Band of energy -0.03731 ATOM= 3 L=0. 
And of course there is not signifant bing QTL-B VALUE in case.scf.  

I did not increase the energy window in case.in1c. And as I want to see the DOS over fermi energy, even I have to increase the energy window.  

My question is which one I have to believe for editting case.in1c to remove ghostband between case.output2 and case.scf2. 

I attached the neccessary file below.  I put -1.0 charge in case.inm and reduce the occupancy from 2 to 1 in the file case.inc at the final atom (it is Oxygen).

Best regards. 
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