I have been using QE 5.2 for long time and very recently first time i used QE6.0 to calculate the phonon dispersion of monolayer of PtS2.Both the two figures are totally different !!!Pls see attachment ! Fail to understand the reason why they are so different
My inputs are as follows&control calculation = 'scf', restart_mode = 'from_scratch', prefix = 'PtS2m', pseudo_dir = '/home/sohail/scratch/pseudo', outdir = './OUT', / &system ibrav = 4, a = 3.52, b = 3.52, c = 15.0, cosAB = -0.5, cosAC = 0.0, cosBC = 0.0, nat = 3, ntyp = 2, ecutwfc = 75, ecutrho = 300, nbnd = 35, nspin = 2, occupations = 'smearing', smearing = 'gaussian', degauss = 0.001, starting_magnetization(1) = 0.1d0, / &electrons mixing_beta = 0.3, conv_thr = 1.0d-9, / 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 K_POINTS AUTOMATIC 16 16 1 0 0 0 --------------------------------------------------------------------- Phonon calculation &inputph prefix = 'PtS2m', tr2_ph = 1.0d-16, ldisp = .true., nq1 = 2, nq2 = 2, nq3 = 1, amass(1) = 195.08, amass(2) = 32.06, outdir = './OUT', fildyn = 'PtS2m.dyn', /--------------------&input fildyn = 'PtS2m.dyn', zasr = 'simple', flfrc = 'PtS2m.fc', / ----------------------------------------------- &input asr = 'simple', amass(1) = 195.08, amass(2) = 32.06, flfrc = 'PtS2m.fc', flfrq = 'PtS2m.freq', / 479 0.0000000000 0.0000000000 0.0000000000 1.0 0.0028571429 0.0000000000 0.0000000000 1.0 0.0057142857 0.0000000000 0.0000000000 1.0 0.0085714286 0.0000000000 0.0000000000 1.0 0.0114285714 0.0000000000 0.0000000000 1.0 0.0142857143 0.0000000000 0.0000000000 1.0 :::: --------------------------------------------------------------------- Sohail AhmadKing Khalid UniversityAbha, Saudi Arabia--------------------------------------------------------------------
Phonon.pdf
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