Dear QE users, I am a PhD student who is new to QE. I got some questions when I did some simple test calculations on material OsO2.
First, my input file for "scf" calculation is: &CONTROL calculation='scf' restart_mode='from_scratch', pseudo_dir='/espresso-4.3.2/pseudo/', outdir='./', prefix='OsO2' / &SYSTEM ibrav=6, celldm(1)=8.52551, celldm(3)=0.70731, nat=6, ntyp=2, nbnd=26, ecutwfc=30.0,ecutrho=300 occupations='smearing',smearing='marzari-vanderbilt', degauss=0.05 / &ELECTRONS diagonalization='david' mixing_beta=0.5, / ATOMIC_SPECIES Os 190.23 Os.pw91-n-van.UPF O 15.9994 O.pw91-van_ak.UPF ATOMIC_POSITIONS crystal Os 0.0 0.0 0.0 Os 0.5 0.5 0.5 O 0.3 0.3 0.0 O -0.3 -0.3 0.0 O 0.8 0.2 0.5 O -0.8 -0.2 -0.5 K_POINTS automatic 6 6 8 0 0 0 Then I did the "bands" calculation which just replaced the calculation="bands" and set the K_POINTS path. Finally I runned bands.x and plotbands.x to get the band structures. I actually got two strange flat bands in Os 5d bands (plot is attached below). Does anyone know the reason that can cause this kind of flat bands? Another question is about the spin-orbital coupling. If I further add spin-orbital coupling to my calculation, I am wondering if I have to use the full-relativistic pseudopoentials? If this is the case, is there any tested version I can get or I have to generate by myself, since there is no full-relativistic PPs on the QE website. Thank you very much in advance. Best regards, Ruanchen Dong -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111012/3e89c016/attachment-0001.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: OsO2.pdf Type: application/pdf Size: 19109 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20111012/3e89c016/attachment-0001.pdf
