[QE-users] Phonon PARTIAL dos

[mkondrin at hppi.troitsk.ru]

Dear Ahmad,

First of all you need to propose procedure to define PROJECTED phonon DOS. 
How do you propose to do it?

Sincerely yours,
Mikhail Kondrin


On Dec 27 2020, Sohail Ahmad via users wrote:

>I calculated phonon and total phonon dos
>How can i get Phonon DOS of EACH ATOM
>I am using QE 6.0
>------------------------------------------------------------
>&input
> asr = 'simple',
> dos = .true.,
> amass(1) =  6.941,
> amass(2) = 44.956,
> amass(3) = 14.007,
> flfrc = 'LiScN.fc',
> fldos = 'LiScN.phdos.dat',
> nk1 = 8, nk2 = 8, nk3 = 8,
>/
>---------------------------------------------------------
>&input
>asr = 'simple',
>amass(1) =  6.941,
>amass(2) = 44.956,
>amass(3) = 14.007,
>flfrc = 'LiScN.fc',
>flfrq = 'LiScN.freq',
>/
>        239
>        0.5000000000    0.5000000000    0.5000000000    1.0
>        0.4937500000    0.4937500000    0.4937500000    1.0
>        0.4875000000 0.4875000000 0.4875000000 1.0 
> ---------------------------------------------------------------------------------------- 
> &input fildyn = 'LiScN.dyn', zasr = 'simple', flfrc = 'LiScN.fc', / 
> ------------------------------------------------------------- #phonon of 
> LiScN structure &inputph prefix = 'LiScN', tr2_ph = 1.0d-16, ldisp = 
> .true., nq1 = 2, nq2 = 2, nq3 = 2, amass(1) = 6.941, amass(2) = 44.956, 
> amass(3) = 14.007, outdir = './OUT', fildyn = 'LiScN.dyn', / 
> ----------------------------------------------------------------------- 
> &control
>  calculation = 'scf',
>  restart_mode = 'from_scratch',
>  prefix = 'LiScN',
>  pseudo_dir = '/',
>  outdir = './OUT',
>/
>&system
>  ibrav = 1, a = 4.432002018, 
>  nat = 8, ntyp = 3,
>  ecutwfc = 60,
>  ecutrho = 750,
>  nbnd = 30,
>  occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
>/
>&electrons
>  mixing_beta = 0.1,
>  conv_thr = 1.0d-9,
>/
>ATOMIC_SPECIES
>Li   6.941  Li.pbe-s-van_ak.UPF
>Sc  44.956  Sc.pbe-mt_fhi.UPF
>N   14.007  N.pbe-mt_fhi.UPF
>ATOMIC_POSITIONS {alat}
>Li   0.000000000  0.000000000  0.000000000
>Sc   0.500000000  0.500000000  0.000000000
>Sc   0.500000000  0.000000000  0.500000000
>Sc   0.000000000  0.500000000  0.500000000
>N    0.500000000  0.000000000  0.000000000
>N    0.000000000  0.500000000  0.000000000
>N    0.000000000  0.000000000  0.500000000
>N    0.500000000  0.500000000  0.500000000
>K_POINTS AUTOMATIC
>16  16  16  1  1  1 
>
>
>
>---------------------------------------------------------------------
>
>Dr. Sohail Ahmad
>
>Department of Physics
>
>Faculty of Science, P. O. Box - 9004
>
>King Khalid University
>
>Abha, Saudi Arabia
>
>
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