[QE-users] Phonon PARTIAL dos

[Sohail Ahmad]

I calculated phonon and total phonon dos
How can i get Phonon DOS of EACH ATOM
I am using QE 6.0
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&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,
/
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&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
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&input
fildyn = 'LiScN.dyn',
zasr = 'simple',
flfrc = 'LiScN.fc',
/
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#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 



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Dr. Sohail Ahmad

Department of Physics

Faculty of Science, P. O. Box - 9004

King Khalid University

Abha, Saudi Arabia


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