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[Stephane BECU <stephane.becu@st.com>]

Dear Yaroslav,

I had the same problem to calculate the full dielctric tensor of alumina.
The abinit package does require the exact number of valence band when
calculating 3DTE needeed for non-linear dielctric properties! You should
better compute the band structure with no external field and deduce nband
before applying any perturbation!

Good luck

Stéphane

-----Original Message-----
From: yshtogun@cas.usf.edu [mailto:yshtogun@cas.usf.edu] 
Sent: Tuesday, March 14, 2006 5:50 PM
To: forum@abinit.org
Subject: [abinit-forum] Number of valence bands?


 Dear All, 
  I tried to calculate band structure of carbon nanotubes in external
electric field (using barryopt 4). I meet problem with number ob bands:
  
initberry: ERROR -
  In a finite electric field calculation, nband must be equal
  to the number of valence bands.
 
 Does somebody know why for electric field calculation nband must be equal
to the number of valence bands? Why does it work only for valence bands? Is
this restriction for electric field? Can I calculate the band structure for
all bands with electric field?

Thanks in advance for your help!

Yaroslav