[QE-users] Phonon dispersion of hBN AA

[Sohail Ahmad]

I am trying to calculate the phonon of hBN-AA but it gives negative frequency. Can anyone check my input files and suggest where should i modify to improve my results---------------------------------------------------------------------------------------------&CONTROL  calculation = 'scf'  prefix = 'hBN_AA'  pseudo_dir = '/home/suhail/Downloads/qe-6.8/pseudo',  outdir = './tmp'/&SYSTEM  ibrav = 0  nat = 4  ntyp = 2  ecutwfc = 70  ecutrho = 560  nbnd = 16  occupations = 'fixed'  input_dft = 'PBE'  vdw_corr = 'DFT-D3'  assume_isolated = '2D'/&ELECTRONS  diagonalization = 'david'  mixing_beta = 0.70  conv_thr = 1.0d-10  electron_maxstep = 200/ATOMIC_SPECIESB 10.811 B.pbe-n-rrkjus_psl.1.0.0.UPFN 14.007 N.pbe-n-rrkjus_psl.1.0.0.UPFCELL_PARAMETERS angstrom  2.504000   0.000000   0.000000  1.252000   2.168528   0.000000  0.000000   0.000000  23.440000
ATOMIC_POSITIONS (crystal)B   0.0000000000   0.0000000000   0.0119222177N   0.3333333300   0.3333333300   0.0119233415B   0.0000000000   0.0000000000   0.1699381919N   0.3333333300   0.3333333300   0.1699375040
K_POINTS automatic16 16 2 0 0 0-----------------------------------------------&INPUT  prefix = 'hBN_AA'  outdir = './tmp'  filhess = 'hBN_AA_D3.hess'/-----------------------------------&INPUTPH  prefix = 'hBN_AA'  outdir = './tmp'  fildyn = 'hBN_AA_D3.dyn'  tr2_ph = 1.0d-14  ldisp = .true.  nq1 = 4  nq2 = 4  nq3 = 1  dftd3_hess = 'hBN_AA_D3.hess'  search_sym = .false./--------------------------------------&INPUT  fildyn = 'hBN_AA_D3.dyn'  flfrc = 'hBN_AA_D3.fc'  zasr = 'simple'/---------------------------------------------
&INPUT  asr = 'simple'  flfrc = 'hBN_AA_D3.fc'  flfrq = 'hBN_AA_D3.freq'  q_in_band_form = .true.  q_in_cryst_coord = .true./40.000000  0.000000  0.000000  600.500000  0.000000  0.000000  600.333333  0.333333  0.000000  600.000000  0.000000  0.000000  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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