Messages

1

General Questions and Answers / Re: Error in band-structure plotting when spin-orbit coupling is included in QE

« on: June 8, 2017, 14:47 »

Hello Jess,

indeed. I just tried a scf and subsequent bands calculation with spin-orbit. VNL can plot the bands with the band structure analyzer, but is unable to project the charge density. I guess this has to do with spin-up spin-down differences in a spin-polarized file. But i'am simply not sure.

However, thanks a lot for the reply.

Best regards 

2

General Questions and Answers / Error in band-structure plotting when spin-orbit coupling is included in QE

« on: June 7, 2017, 18:11 »

Dear VNL Users,

I'm using VNL to plot band structures from Quantum Espresso calculations of perovskite like compounds, and in principle it works well. However, when i include spin-orbit coupling (lspinorb + noncolin) in the same calculations, VNL gives an error message "IOError: No such file or Directory: ..../spin-polarization.dat". I understand that it searches the obviously non-existent file spin-polarization.dat, but i do not know how to produce it or if it is really necessary. Maybe i'm too clueless about spin-polarized calculations.....

I would be very glad about any guidance.

Best regards
Markus