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