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[<6671011@163.com>]

Dear Lan,

    After checking the *EIG file in the GS calculation, I got the cause. It 
was
because the Fermi Energy in the GS calculation is different from the one in 
the
Band Structure calculation. And the latter is not exported by Abinit. 

   I increased the ngkpt in the GS and got expected Band Structure.

Sincerely,
Gunagfu Luo



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Hi,Guangfu, 
I donot think your result is a metal.
You are just unsatisfactory with the position of Fermi level. My suggestion is
that  changing the smearing scheme or  turning off the smearing.
Smearing is critical to acceretate  scf calculations, but not necessary to
apply for semiconductors.

Regards


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On Wed, Feb 11, 2009 at 8:25 AM, <6671011@163.com> wrote:

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


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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
....