Dear Wang In my guess, the converging mostly depends on choosing pseudopotential, so may be it is the problem, that you are not getting converge Raman activity. Otherhand, can you check your structure as well as, but i am not sure.
Best Sanjeev On Wed, May 29, 2013 at 5:22 AM, xirainbow <nkxirainbow at gmail.com> wrote: > Dear all: > I calculated the "Raman activity" of diamond(Carbon) using > QE-5.0. > The "Raman activity" changes too much with ecutwfc. > Could you give me some help? > > Calculational results of "Raman activity variation with ecutwfc" > ("14*14*14 kmesh). > ecutwfc(Ry) Freq(cm-1) Raman activity(A^4/amu) > 65 1330.23 68.9754 > 100 1330.65 68.9674 > 110 1330.50 3066.0811 > 120 1330.48 15.1570 > 130 1330.47 68.9545 > > The following is input of pw.x and ph.x: > INPUT of SCF: > &control > calculation='scf', > disk_io='low', > restart_mode='from_scratch', > prefix='diamond.$i' > pseudo_dir = '/home/lykong/hwang/espresso-5.0/pseudo', > outdir='/home/lykong/hwang/tmp' > / > &system > ibrav = 0, celldm(1) = 1.88972687777436, nat= 2, ntyp= 1, > ecutwfc = $i > / > &electrons > mixing_beta = 0.7 > conv_thr = 1.0d-8 > / > ATOMIC_SPECIES > C 12.01 C.pw-mt_fhi.UPF > ATOMIC_POSITIONS {crystal} > C 0.000000000 0.000000000 0.00000000 > C 0.250000000 0.250000000 0.25000000 > CELL_PARAMETERS > 1.758613117 1.758613117 0.000000000 > 1.758613117 0.000000000 1.758613117 > 0.000000000 1.758613117 1.758613117 > > > INPUT of PHONON: > phonons of diamond at Gamma > &inputph > tr2_ph=1.0d-14, > alpha_mix=0.7 > prefix='diamond.$i' > epsil=.true., > lraman=.true., > amass(1)=12.01, > outdir='/home/lykong/hwang/tmp' > fildyn='diamond.$i.dynG', > reduce_io=.TRUE. > / > 0.0 0.0 0.0 > > > > -- > ____________________________________ > Hui Wang > School of physics, Fudan University, Shanghai, China > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- With Best Regards, ------------------------------------ Dr. Sanjeev Kumar Gupta Fulbright Post-Doctoral Scholar Dept. of Physics Michigan Technological University 1400 Townsend Drive, Houghton MI 49931, USA ------------------------------------ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130529/6b4981c5/attachment.html