[Pw_forum] DOS

[ehsan targholi]

dear Duy Le
thanks for your reply
my k-point is high.
did you mean i change the value of degauss. ?
my input for nscf is :

&control
   title = 'errorsakht'
   calculation = 'nscf'
   restart_mode = 'from_scratch'
   prefix = '1'
   pseudo_dir = '/home/ehsan/espresso/upf_files/',
   outdir = '/home/ehsan/espresso/tmp/'
/
&system
   ibrav=0
   nat=2
   ntyp=1
   occupations='smearing'
   smearing='fermi-dirac'
   degauss=0.05D0
   ecutwfc=40
   ecutrho=400
/
&electrons
  diagonalization='cg'
  mixing_beta=0.4
  conv_thr = 1.0e-6
/
&IONS
/
CELL_PARAMETERS {angstrom}
 2.45951215    0.00000000    0.00000000
 1.22975607    2.13000000    0.00000000
 0.00000000    0.00000000   10.00000000
ATOMIC_SPECIES
 C 12.011 C.pbe-van_bm.UPF
ATOMIC_POSITIONS {angstrom}
 C                  3.07439018    1.77500000    0.00000000
 C                  0.61487804    0.35500000    0.00000000
K_POINTS {automatic}
 48 48 1 0 0 0


On Thu, Dec 19, 2013 at 12:09 AM, Duy Le <ttduyle at gmail.com> wrote:

> You need increase k-point sampling you can and reduce smearing.
> ----------------------------------------------------
> Duy Le
> Postdoctoral Associate
> Department of Physics
> University of Central Florida.
> Website: http://www.physics.ucf.edu/~dle
>
>
> On Wed, Dec 18, 2013 at 3:26 PM, ehsan targholi <targholi at gmail.com>
> wrote:
> > hi
> > Dear all
> > i want to calculate DOS for graphene , but my result not  compatible with
> > reference . the range of -1.5 to 1.5 is important for me . for this range
> > the result of reference is lower than of my calculated DOS . the
> reference
> > DOS in zero value of energy is zero but my calculated DOS not zero,please
> > help me to solve this problem.
> > the image of reference DOS & my cal. DOS is attached.
> >
> >
> > best regard
> > ehsan targholi
> > graduate student of chemistry department of iust
> >
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