Dear Cameron Foss, The error shows exactly what you should notice: "The phonon code is not working after vc-relax" You should get the output position from your system after vc-relax step, run another scf (without vc-relax) , set the ibrav=0 and position the vc-relax step. After that you can run the phonon code.
With best regards Duc-Long Nguyen On 7/18/2014 9:09 AM, Cameron Foss wrote: > Hello all, > > I am trying to find the phonon frequencies of silicon under > hydrostatic strain. The SCF file runs to completion, however when I > run the ph.x code it give an error saying: > "Error in routine phq_readin (1): > The phonon code is not working after vc-relax" > > Here's the scf input file > &control > calculation='vc-relax' > restart_mode='from_scratch', > outdir='../../../../OUTPUT/poster/strained', > pseudo_dir='../../../../pseudo', > prefix='hydro-silicon' > / > &system > ibrav=2, celldm(1)=10.263, nat=2, ntyp=1, > ecutwfc =20.0 > / > &electrons > conv_thr = 1.0d-8 > mixing_beta = 0.7 > / > &ions > ion_dynamics='damp' > / > &cell > cell_dynamics='damp-w', > press=35.0, > cell_dofree='all' > / > ATOMIC_SPECIES > Si 28.0855 Si.pz-vbc.UPF > ATOMIC_POSITIONS > Si 0.00 0.00 0.00 > Si 0.25 0.25 0.25 > K_POINTS > 10 > 0.1250000 0.1250000 0.1250000 1.00 > 0.1250000 0.1250000 0.3750000 3.00 > 0.1250000 0.1250000 0.6250000 3.00 > 0.1250000 0.1250000 0.8750000 3.00 > 0.1250000 0.3750000 0.3750000 3.00 > 0.1250000 0.3750000 0.6250000 6.00 > 0.1250000 0.3750000 0.8750000 6.00 > 0.1250000 0.6250000 0.6250000 3.00 > 0.3750000 0.3750000 0.3750000 1.00 > 0.3750000 0.3750000 0.6250000 3.00 > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > here's the ph input file > &inputph > tr2_ph=1.0d-14, > ldisp=.true. > nq1=4, nq2=4, nq3=4, > amass(1)= 28.0855, > prefix='hydro-silicon' > outdir='../../../../OUTPUT/poster/strained' > fildyn='hydro-si.dyn' > / > %%%%%%%%%%%%%%%%%%%5 > > and the output of ph.x (minus the general heading information) > G-vector sticks info > -------------------- > sticks: dense smooth PW G-vecs: dense smooth PW > Sum 283 283 91 3143 3143 561 > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine phq_readin (1): > The phonon code is not working after vc-relax > %%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > Documentation in the ph.x user guide suggests that there's a problem > with my scf run, however, I cannot seem to find the issue. Any help > would be greatly appreciated. > > Best, > Cameron Foss > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140718/de3d6f89/attachment.html