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 /~
?MSN??????????????? ????????
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