Dear Pwscf, In my phonon calculations i got one imaginary mode in gamma to X direction. I want to know which mode it is? and due to which atom it is happening?
I checked the case.ph.out file. In this file it is given like below. Mode symmetry, O_h (m-3m) point group: omega( 1 - 3) = -16.6 [cm-1] --> T_1u G_15 G_4- I omega( 4 - 6) = 122.3 [cm-1] --> T_1u G_15 G_4- I omega( 7 - 9) = 145.0 [cm-1] --> T_2g G_25' G_5+ R omega( 10 - 12) = 258.5 [cm-1] --> T_1u G_15 G_4- I Here i am attaching the case.agr file Here all acoustic modes are given with same frequency. How can know that particular mode name. My system is X2YZ type. How can i know this imaginary mode is due to which atom. I plotted partial phonon density of states also. But all atoms are giving same contribution in this acoustic mode region. Thank you in advance. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140331/3b19bbd9/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: imginary_phonon.agr Type: application/x-grace Size: 49472 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140331/3b19bbd9/attachment.bin
