Dear all, I am trying to calculate bands for an oxide using plotbands.x after scf and bands calculation. I am doing this for regular DFT, DFT+U and a non-collinear calculation with regular DFT and with U and J. For the regular DFT cases the plotbands.x works just fine giving me a ps file. But for the DFT+U and DFT+U+J cases I keep getting NaNs in the output for the same k-paths. I've read that repeating k values twice can cause this but I've checked my input and this doesn't seem to be the case. However, plotbands for some reason adds an extra high-symmetry point at the same x-coordinate :
Just DFT : high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.7107 high-symmetry point: 0.0000 0.0000 0.6094 x coordinate 1.3201 high-symmetry point: 0.5050-0.2916 0.2031 x coordinate 2.0307 high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 2.6482 DFT+U(+J) : high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.7107 high-symmetry point: 0.0000 0.0000 0.6094 x coordinate 1.3201 high-symmetry point: 0.0266-0.0153 0.5880 x coordinate 1.3201 high-symmetry point: 0.5050-0.2916 0.2031 x coordinate 1.9933 I am attaching below my nscf, postprocessing and plotbands input files. Hope you can help. Thanks, Vardha. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140519/f58c76c9/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: bands_pp.in Type: application/octet-stream Size: 116 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140519/f58c76c9/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: nscf.in Type: application/octet-stream Size: 4536 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140519/f58c76c9/attachment-0001.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: plotbands.in Type: application/octet-stream Size: 72 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140519/f58c76c9/attachment-0002.obj
