Hi William, I will try this and let you know. Thank you very much.
Iyad On Fri, Aug 10, 2012 at 5:16 PM, William Parker <wparker at anl.gov> wrote: > Hi Iyad, > > How strong is the failure to converge at (0, 1/6, 1/6)? Perhaps a less > tight tr2_ph value of, say, 1.0d-10 would get you where you need to be. > > --William > > On Aug 10, 2012, at 12:29 PM, Iyad AL-QASIR wrote: > > > Dear PW_Forum, > > > > I am running phonon calculations for FeSi (a narrow band gap > semiconductor) using QE-5.0. I am using a 6x6x6 q-vectors mesh. The first 4 > q-points ran successfully and got good phonon values. However when I reach > the 5th point(0 1/6 1/6). The self-consistent calculations do not converge. > I tried to reduce alpha_mix(1) to 0.3 but still have the same problem. > > > > Below are my input files: > > > > &control > > calculation='scf', > > restart_mode='from_scratch', > > title='FeSi', > > outdir='./', > > prefix='FeSi', > > pseudo_dir='./', > > / > > &system > > ibrav=1, > > celldm(1)=8.4165, > > nat=8, ntyp=2, > > ecutwfc=60.0, > > ecutrho= 720.0, > > / > > &electrons > > conv_thr=1.0d-9, > > mixing_mode='plain', > > mixing_beta=0.7, > > diagonalization='david', > > / > > ATOMIC_SPECIES > > Fe 55.847 Fe.pw91-sp-van_ak.UPF > > Si 28.086 Si.pw91-n_van.UPF > > ATOMIC_POSITIONS > > Fe 0.134855265 0.134855265 0.134855265 > > Fe 0.634855265 0.365144735 0.865144735 > > Fe 0.865144735 0.634855265 0.365144735 > > Fe 0.365144735 0.865144735 0.634855265 > > Si 0.839976366 0.839976366 0.839976366 > > Si 0.339976366 0.660023634 0.160023634 > > Si 0.160023634 0.339976366 0.660023634 > > Si 0.660023634 0.160023634 0.339976366 > > K_POINTS {automatic} > > 10 10 10 0 0 0 > > *********************************** > > phonons of FeSi > > &inputph > > tr2_ph=1.0d-14, > > prefix='FeSi', > > amass(1)=55.847, > > amass(2)=28.086, > > outdir='./' > > fildyn='FeSi.dyn', > > trans=.true., > > ldisp=.true., > > nq1=6, nq2=6, nq3=6 > > recover=.true., > > alpha_mix(1)=0.30 > > > > Any comments and suggestions are welcomed. > > > > Thanks > > IYAD > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > ********************************************************* > William D. Parker phone: (630) 252-4834 > Computational Postdoctoral Fellow fax: (630) 252-4798 > MSD-212, Rm. C-215 > Argonne National Laboratory > 9700 S. Cass Ave. > Argonne, IL 60439 > ********************************************************* > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- _______________________________ IYAD I. AL-QASIR, PhD Research Associate Department of Nuclear Engineering North Carolina State University Campus Box 7909 2500 Stinson Dr. Raleigh, NC 27695-7909 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120812/1e25b76d/attachment.htm