[Pw_forum] DOS

[ehsan targholi]

my problem is solve
thanks


On Thu, Dec 19, 2013 at 12:26 AM, ehsan targholi <targholi at gmail.com> wrote:

> 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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>
>
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