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
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