Dear QE users,
I have studied T phase of ZrS2 mono-layer without any difficulty but getting
huge negative frequencies in its H phase, can you check where i am making
mistakes.
&control
calculation = 'scf',
restart_mode = 'from_scratch',
prefix = 'ZrSH',
pseudo_dir = '/home/sohail/pseudo',
outdir = './OUT',
/
&system
ibrav = 0,
nat = 3, ntyp = 2,
ecutwfc = 75,
ecutrho = 300,
nbnd = 15,
occupations = 'fixed',
/
&electrons
mixing_beta = 0.7,
conv_thr = 1.0d-10,
diagonalization = 'david',
/
ATOMIC_SPECIES
Zr 91.22 Zr.pbe-spn-kjpaw_psl.1.0.0.UPF
S 32.06 S.pbe-nl-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Zr 0.0000000000000000 -0.0000000000000000 0.2500000000000000
S 0.3333339690761505 0.6666679383410496 0.1711874271501799
S 0.3333339690761505 0.6666679383410496 0.3288125728400288
CELL_PARAMETERS {bohr}
6.759361606322015 -0.0000000000066646 0.0000000000000000
-3.379680802264497 5.8537788644897475 0.0000000000000000
0.0000000000000000 0.0000000000000000 37.794323292641444
K_POINTS AUTOMATIC
8 8 1 0 0 0
------------------------------------
#phonon of ZrSH structure
&inputph
prefix = 'ZrSH',
epsil = .true.,
tr2_ph = 1.0d-18,
ldisp = .true.,
nq1 = 6, nq2 = 6, nq3 = 1,
amass(1) = 91.22,
amass(2) = 32.06,
outdir = './OUT',
fildyn = 'ZrSH.dyn',
alpha_mix(1) = 0.4
/
--------------------------------------
&input
fildyn = 'ZrSH.dyn',
zasr = 'crystal',
flfrc = 'ZrSH.fc',
/
--------------------------
&input
asr = 'crystal',
amass(1) = 91.22,
amass(2) = 32.06,
flfrc = 'ZrSH.fc',
flfrq = 'ZrSH.freq',
/
400
0.0000000000 0.0000000000 0.0000000000 1.0
0.0019723669 0.0019723669 0.0000000000 1.0
0.0039447337 0.0039447337 0.0000000000 1.0
0.0059171006 0.0059171006 0.0000000000 1.0
0.0078894675 0.0078894675 0.0000000000 1.0
0.0098618343 0.0098618343 0.0000000000 1.0
0.0118342012 0.0118342012 0.0000000000 1.0
0.0138065680 0.0138065680 0.0000000000 1.0
---------------------------------------------------------------------
Dr. Sohail Ahmad
Department of Physics
Faculty of Science, P. O. Box - 9004
King Khalid University
Abha, Saudi Arabia
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