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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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
