Dear all, I am calculating Phonon dispersion of AB2 type compound under pressure up to 150 GPa. From 0 to 90 GPa i got nice phonon dispersions, where as I found
*fft-check warning: sum of imaginary terms= .1649464E-06* warning at 100 GPa and 110 GPa. Even After seen the forums i put large conversion values such as etot_conv_thr = 1.0D-8 , forc_conv_thr = 1.0D-5 , conv_thr = 1.D-10 , tr2_ph=1.0d-16, I did the calculations with 120 Ry and 14X12X12 k-mesh, 4X4X4 and 6X6X6 q-mesh for phonon dispersions. My 0 to 90 GPa computed values are good in agreement with experiments. Including this, I did not get ant imaginary frequenciesin AB2.dyn files at 90 GPa and 100 GPa. Here with I am attaching My 90 GPa and 100 GPa phonon dispersions Pls help me in this problem. Thanks in advance with regards S. Applakondaiah Senior research fellow University of Hyderabad -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140522/adddf2ca/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: 100.pdf Type: application/pdf Size: 82544 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140522/adddf2ca/attachment.pdf
