[QE-users] Negative frequencies in Phonon dispersion of PdS2 bilayers
Sohail Ahmad
sohailphysics at yahoo.co.in
Thu Feb 20 17:31:13 CET 2020
Dear QE users
I am trying to calculate the phonon dispersion curves of PdS2 BILAYERS
but it always give negative frequencies of the order of ~ -8 cm-1.
Please have a look at my input file and feel free to edit it to make
it more meaningful
---------------------------------------------------------------------------------------------------------------
&control
calculation = 'scf',
restart_mode = 'from_scratch',
pseudo_dir='~/pseudo_directory',
outdir='./OUT',
prefix='PtS2bs0',
/
&system
ibrav = 4, a = 3.52, b = 3.52, c = 20.0, cosAB = -0.5, cosAC = 0.0,
cosBC = 0.0,
nat = 6, ntyp = 2,
ecutwfc = 75,
ecutrho = 300,
nbnd = 40,
occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
/
&electrons
mixing_beta = 0.3,
conv_thr = 1.0d-9,
electron_maxstep = 900,
/
ATOMIC_SPECIES
Pt 195.08 Pt.pbe-mt_fhi.UPF
S 32.06 S.pbe-mt_fhi.UPF
ATOMIC_POSITIONS angstrom
Pt 0.00000000 0.00000000 0.00000000
S 1.80374872 1.02665089 1.24494264
S -1.80374872 -1.02665089 -1.24494264
Pt 0.00000000 0.00000000 6.70000000
S 1.80374872 1.02665089 7.94494264
S -1.80374872 -1.02665089 5.45505736
K_POINTS AUTOMATIC
16 16 4 0 0 0
-----------------------------------------------------------------------------
#phonon of unstrained structure
&inputph
prefix = 'PtS2bs0',
tr2_ph = 1.0d-16,
ldisp = .true.,
search_sym = .false.,
nq1 = 2, nq2 = 2, nq3 = 1,
amass(1) = 195.08,
amass(2) = 32.06,
outdir = './OUT',
fildyn = 'PtS2bs0.dyn',
/
----------------------------------------------------------------------------------
&input
fildyn = 'PtS2bs0.dyn',
zasr = 'simple',
flfrc = 'PtS2bs0.fc',
/
-------------------------------------------------------------------------------
&input
asr = 'simple',
amass(1) = 195.08,
amass(2) = 32.06,
flfrc = 'PtS2bs0fc',
flfrq = 'PtS2bs0.freq',
/
240
0.0000000000 0.0000000000 0.0000000000 1.0
0.0057471264 0.0000000000 0.0000000000 1.0
0.0114942529 0.0000000000 0.0000000000 1.0
0.0172413793 0.0000000000 0.0000000000 1.0
0.0229885057 0.0000000000 0.0000000000 1.0
0.0287356322 0.0000000000 0.0000000000 1.0
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