Dear all, I have just compiled Quantum Espresso-5.0, using Intel compilers 12.1.6 and MKL. Installation went fine and I have all the executable in bin directory. Now I am running band structure calculations for silicon. But the band structure has some discrepancies (I mean when I compared it with the silicon band structure given in hands on tutorials at http://www.fisica.uniud.it/~giannozz/QE-Tutorial/ there are some band crossovers). I don't know whether it?s problem a problem of plotband.x or something else. That?s why I am attaching all the input files and copies of band structures which might be helpful in diagnosing the problem.
Thanks & regards, Surender IIT Bombay, India PS : "siband.ps" is the calculated band structure while "siband.actual.pdf" is from hands on tutorials -------------- next part -------------- A non-text attachment was scrubbed... Name: si.scf.in Type: application/octet-stream Size: 472 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121212/6c762910/attachment-0004.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: si.bands.in Type: application/octet-stream Size: 4363 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121212/6c762910/attachment-0005.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: si.bands.pp.in Type: application/octet-stream Size: 80 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121212/6c762910/attachment-0006.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: siband Type: application/octet-stream Size: 10630 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121212/6c762910/attachment-0007.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: siband.ps Type: application/postscript Size: 50896 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121212/6c762910/attachment-0001.ps -------------- next part -------------- A non-text attachment was scrubbed... Name: siband.actual.pdf Type: application/pdf Size: 40082 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121212/6c762910/attachment-0001.pdf
