[Wien] Bands above the Fermi edge

yasir saeed yasir_saeed54321 at yahoo.com
Thu Aug 26 14:10:06 CEST 2010


hi 
you should increase emax  at the end of case.in1 file , by default it is 1.5 or 
2.0 in new version, and 
 increase it to 2.5 or 3.0 and run_lapw again 
 hope you understand it .
regards
Y. Saeed
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________________________________
From: Lukasz Plucinski <pluto at physics.ucdavis.edu>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Sent: Thu, August 26, 2010 1:40:17 PM
Subject: [Wien] Bands above the Fermi edge

Hello,

I need to calculate band structure up to 20 eV above the Fermi edge.

Could you please let me know which parameters in initialization, SFC, and 
Bandstrucure should be increased to make this properly ?

Regards,
Lukasz
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