HI Bahadir, Thanks for your suggestion. But it did not really work. Regards, Manu
University of Waterloo On Wed, Jun 8, 2016 at 4:52 PM, Bahadır SALMANKURT <[email protected]> wrote: > Dear Manu, > > Increasing ecut may be useful. Also conv_thr is high, reduce it to 1D-10 > which is good for phonon calculation. For &inputph, add the following; > > *alpha_mix(1) = 0.3 * > > I always use alpha_mix(1) as 0.3 or 0.5 when I have converge problem. Default > value is 0.7. > > Bests > > > > 2016-06-08 23:23 GMT+03:00 Manu Hegde <[email protected]>: > >> Hello All, >> >> I was trying to calculate phonon dispersion in PbTIO3, my SCF >> calculations went well, but I am struggling with ph.x. It is taking long >> time to converge. Any suggestions to improve the input and make it faster?. >> >> Both SCF and Phonon input are below, please have a look. >> >> >> &CONTROL >> calculation = 'scf' , >> restart_mode = 'from_scratch' , >> outdir = '/home/user/espresso-5.3.0/PBTIO/' , >> pseudo_dir = '/home/user/espresso-5.3.0/pseudo/' , >> prefix = 'perov', >> tstress = .true., >> tprnfor = .true., >> verbosity = 'high', >> / >> &SYSTEM >> >> A = 3.97, >> space_group = 221, >> nat = 3, >> ntyp = 3, >> ecutwfc = 30.0 , >> >> / >> &ELECTRONS >> conv_thr = 1D-6, >> mixing_beta=0.3 >> / >> ATOMIC_SPECIES >> Pb 207.20000 Pb.pz-d-van.UPF >> Ti 47.86700 Ti.pz-sp-van_ak.UPF >> O 15.99940 O.pz-van_ak.UPF >> ATOMIC_POSITIONS crystal_sg >> Pb 1a >> Ti 1b 0.5 >> O 0.5 0.5 0.0 >> K_POINTS automatic >> 8 8 8 0 0 0 >> >> >> Phonon input >> >> >> phonons of PbTio at grid >> &inputph >> prefix = 'perov' >> >> ldisp = .true., >> fildyn = 'pbtio.dyn', >> amass(1) = 207.2, >> amass(2) = 47.867, >> amass(3) = 15.9994 >> outdir = '/home/user/espresso-5.3.0/PBTIO/' >> nq1 = 4, >> nq2 = 4, >> nq3 = 4, >> tr2_ph = 1.0d-12, >> / >> >> >> >> Thanks and Regards, >> Manu >> University of Waterloo >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > > Bahadır SALMANKURT > Ph.D. Candidate > Department of Physics, Sakarya University, TURKEY > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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