Dear users, I'm computing the anharmonic scattering time for bulk Silicon. While pw and ph work as expected, d3 crashes. It seems there is some missing parameter. Is "fild0rho" necessary? Below are the scripts.
Any help is greatly appreciated. Thanks, Giuseppe *si.pw.in:* &system ibrav=2, celldm(1)=10.20, nat=2, ntyp=1, ecutwfc =16.0 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Si 28.0855 Si.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 *si.ph.in:* phonons of Si &inputph tr2_ph=1.0d-14, ldisp=.true., nq1=4, nq2=4, nq3=4 amass(1)=28.0855, amass(2)=28.0855, prefix='PH', outdir='tmp/', fildyn='si.dyn', fildrho = 'si.drho', / *si.d3.in:* anharm at the X-point &inputph prefix = 'PH', fildrho = 'si.din', amass(1) = 28.0855, amass(2) = 28.0855, outdir = 'tmp/', fildyn = 'si.anh', / -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120223/554b2de0/attachment.htm