[Pw_forum] fluctuations in bands of phonon linewidth

[明文美]

Dear all:     I am trying to calculate the electron phonon interaction. For comparison, the same parameters are used as those in an old PRB paper 57 11276 (1998),also the same type pseudopotential constructed from the same scheme was implemented.    Confusingly, I can get exactly the same phonon dispersion bands as in the PRB paper, but the bands of phonon linewidth reaulted from electron phonon interaction take on some fluctuations, not as smooth as in the PRB paper.Also , for testing, norm conversing pseudopotentials based on RRKJ and TM schemes are also used, but the similar fluctuations still exist.   Any suggestion is greatly appreciated.Best wishes Wenmei Ming my input files are given as followings and also the phonon-related results are attached ahove in PDF format========================================================= 1) densier k-points calculation  &control    calculation='scf'    restart_mode='from_scratch',    prefix='al',    pseudo_dir = '/home/phymwm/PWSCF/espresso-3.2.3/pseudo/',    outdir='./' / &system    ibrav=  2, celldm(1) =7.5, nat= 1, ntyp= 1,    ecutwfc =40.0,    occupations='smearing',    smearing='methfessel-paxton',    degauss=0.0226,    la2F = .true., / &electrons    conv_thr =  1.0d-9    mixing_beta = 0.7 /ATOMIC_SPECIES Al  26.98 Al.pz-vbc.UPFATOMIC_POSITIONS Al 0.00 0.00 0.00K_POINTS {automatic} 32 32 32  0 0 0   2) less densier k points calculation    &control    calculation='scf'    restart_mode='from_scratch',    prefix='al',    pseudo_dir = '/home/phymwm/PWSCF/espresso-3.2.3/pseudo/',    outdir='./' / &system    ibrav=  2, celldm(1) =7.5, nat= 1, ntyp= 1,    ecutwfc =40.0,    occupations='smearing',    smearing='methfessel-paxton',    degauss=0.0226 / &electrons    conv_thr =  1.0d-9    mixing_beta = 0.7 /ATOMIC_SPECIES Al  26.98 Al.pz-vbc.UPFATOMIC_POSITIONS Al 0.00 0.00 0.00K_POINTS {automatic} 16 16 16  0 0 0 3)  phonon scf calculation Electron-phonon coefficients for Al &inputph  tr2_ph=1.0d-16,  prefix='al',  alpha_mix(1)=0.6,  fildvscf='aldv',  amass(1)=26.98,  outdir='./',  fildyn='al.dyn',  elph=.true.,  trans=.true.,  ldisp=.true.  nq1=8, nq2=8, nq3=8 /~          

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