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[<6671011@163.com>]

Dear Lan,

I have sent the band-structure plot to you.  

Unfortunately, for the problem of my mail server, I can not send it to
forum@abinit.org. 

Sincerely,
Guangfu Luo


----------------------------------------------------------------------------------------------------

Hi, Guangfu,
Would you please display the bands plot to 
show its metallic characteristics ?
I cannot get any clue to claim that a system should be a metal just with Fermi
level .

Regards,

-- 
Hai-Ping Lan 
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping@gmail.com, hplan@pku.edu.cn


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On Wed, Feb 11, 2009 at 7:11 AM, <6671011@163.com> wrote:

Dear Friends,

I tried to calculate the band structure of a semiconductor (Eg ~ 0.3 eV).
However, abinit produced a metallic one.  After comparing it with the band
structure calculated by another software (CASTEP), I found the problem was
caused the incorrect Fermi Energy.

I decreased tsmear (even to 0), but the problem still would not leave. Could
you give me some suggestions? Thanks.

Sincerely,
Guangfu Luo




p.s. I got the Fermi Energy from the *out file.

      Part of the *in file is listed as follows.


....
#-----------------------------------------------------------
 ecut  400 eV    pawecutdg   800 eV
   ixc  1

occopt  1
tsmear  0.0 eV
nband   78

 ndtset   2
#-----------------------------------------------------------
   iscf1  17
 nstep1  200
kptopt1  1
 ngkpt1  1 1 12
 toldfe1  1.0d-10

prtden1  1

#-----------------------------------------------------------
           iscf2  -2
     getden2  -1
      tolwfr2    1.0d-12

     kptopt2  -1
       ndivk2   91
kptbounds2  0.0  0.0  0.0
                     0.0  0.0  0.5
     prteig2   1

#-----------------------------------------------------------
nsppol   2
spinat
....