[QE-users] H phase of ZrS2 monolayer

[Sohail Ahmad]

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



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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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