Dear users,
I was trying to produce a plot the imaginary part of dielectric constant against the frequency (eV). I performed the SCF and then EPSILON calculation on a wurtzite bulk ZnO (after relaxation). The calculated bandgap for GGA-PBE is around 0.5-1.0eV so I would expect the threshold of the graph should be around that value. However, the threshold is found starting at zero. Something is not right here. I enclose my input and output files. Could you shed some light? Best, Geoffrey +--------------------------------------------------------------------------- -- H.Y Geoffrey Tse, Postdoctoral, Room N202, Physics Building Peking University Haidian District Beijing 100871 P.R China Tel: (+86) 18811792348 Email: geoffrey.tse at pku.edu.cn +--------------------------------------------------------------------------- -- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140513/75ea8436/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: ZnO.eps.0.0.in Type: application/octet-stream Size: 186 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140513/75ea8436/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: ZnO.eps.0.0.out Type: application/octet-stream Size: 1858 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140513/75ea8436/attachment-0001.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: ZnO.scf.0.0.in Type: application/octet-stream Size: 1876 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140513/75ea8436/attachment-0002.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: ZnO.scf.0.0.out Type: application/octet-stream Size: 18442 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140513/75ea8436/attachment-0003.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: epsi.dat Type: application/octet-stream Size: 36648 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140513/75ea8436/attachment-0004.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: ieps.dat Type: application/octet-stream Size: 36649 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140513/75ea8436/attachment-0005.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: eels.dat Type: application/octet-stream Size: 36656 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140513/75ea8436/attachment-0006.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: epsr.dat Type: application/octet-stream Size: 36648 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140513/75ea8436/attachment-0007.obj
