Dear all, I am trying to calculate phonon frequencies for a ternary compound with pnma space group.
This is the dyn0 file: 4 6 2 24 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.286346548372504E-07 0.000000000000000E+00 -0.264947969115102E+00 0.000000000000000E+00 0.285279951552526E+00 0.000000000000000E+00 0.286346548372504E-07 0.285279951552526E+00 -0.264947969115102E+00 0.000000000000000E+00 0.570559903105052E+00 0.000000000000000E+00 0.286346548372504E-07 0.570559903105052E+00 -0.264947969115102E+00 0.000000000000000E+00 -0.855839854657579E+00 0.000000000000000E+00 0.286346548372504E-07 -0.855839854657579E+00 -0.264947969115102E+00 0.278547735404513E+00 0.000000000000000E+00 0.222877983527052E-07 0.278547764039168E+00 0.000000000000000E+00 -0.264947946827304E+00 0.278547735404513E+00 0.285279951552526E+00 0.222877983527052E-07 0.278547764039168E+00 0.285279951552526E+00 -0.264947946827304E+00 0.278547735404513E+00 0.570559903105052E+00 0.222877983527052E-07 0.278547764039168E+00 0.570559903105052E+00 -0.264947946827304E+00 0.278547735404513E+00 -0.855839854657579E+00 0.222877983527052E-07 0.278547764039168E+00 -0.855839854657579E+00 -0.264947946827304E+00 -0.557095470809026E+00 0.000000000000000E+00 -0.445755967054105E-07 -0.557095442174371E+00 0.000000000000000E+00 -0.264948013690699E+00 -0.557095470809026E+00 0.285279951552526E+00 -0.445755967054105E-07 -0.557095442174371E+00 0.285279951552526E+00 -0.264948013690699E+00 -0.557095470809026E+00 0.570559903105052E+00 -0.445755967054105E-07 -0.557095442174371E+00 0.570559903105052E+00 -0.264948013690699E+00 -0.557095470809026E+00 -0.855839854657579E+00 -0.445755967054105E-07 -0.557095442174371E+00 -0.855839854657579E+00 -0.264948013690699E+00 more details: conv_thr=1.D-12 ecutwfc=60 degauss=0.001 smearing= 'mp' Total force=0.000033 Eg is about 1.2 eV The ph.in input: &inputph recover=.false. , tr2_ph=1.0d-12, ldisp=.true. , nq(1)=4, nq(2)=6, nq(3)=2, amass(1)=***, amass(2)=***, amass(3)=***, outdir='../tmp', prefix='***-pnma', fildyn='***.dyn', I have problem with convergence. The job will be stopped after 100 iterations in dyn9. Thanks for your help, Rohollah -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140420/620cbac5/attachment.html
