What rkmax value are you using? Usually a larger rkmax helps make the bands smooth.
Jianxin Sent with BlackBerry Work (www.blackberry.com) From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of: ?????? <bal...@qq.com<mailto:bal...@qq.com>> Date: Friday, Jan 22, 2021, 8:15 AM To: wien <wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at>> Subject: [EXTERNAL] [Wien] Bands are often not smooth when zoom in Dear wien2k developers, I found bands obtained from wien2k are often not smooth and have many small sawtooth bumps especially when you zoom in. I can reproduce this kind of band artifacts in version 19.2 and 17.1, on differnet computers and link to different version of MKL. I'll take simple copper as an example to show how I obtain the bands: the structure file I use is as: blebleble F LATTICE,NONEQUIV.ATOMS: 1 225 Fm-3m RELA 6.872726 6.872726 6.872726 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Cu1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 29.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 48 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 1 -1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 2 -1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 3 1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 4 0 0 1 0.00000000 1 0 0 0.00000000 0 1 0 0.00000000 5 0 0 1 0.00000000 -1 0 0 0.00000000 0-1 0 0.00000000 6 0 0-1 0.00000000 -1 0 0 0.00000000 0 1 0 0.00000000 7 0 0-1 0.00000000 1 0 0 0.00000000 0-1 0 0.00000000 8 0 1 0 0.00000000 0 0 1 0.00000000 1 0 0 0.00000000 9 0-1 0 0.00000000 0 0 1 0.00000000 -1 0 0 0.00000000 10 0 1 0 0.00000000 0 0-1 0.00000000 -1 0 0 0.00000000 11 0-1 0 0.00000000 0 0-1 0.00000000 1 0 0 0.00000000 12 0 1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 13 0-1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 14 0 1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 15 0-1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 16 1 0 0 0.00000000 0 0 1 0.00000000 0-1 0 0.00000000 17 -1 0 0 0.00000000 0 0 1 0.00000000 0 1 0 0.00000000 18 -1 0 0 0.00000000 0 0-1 0.00000000 0-1 0 0.00000000 19 1 0 0 0.00000000 0 0-1 0.00000000 0 1 0 0.00000000 20 0 0 1 0.00000000 0 1 0 0.00000000 -1 0 0 0.00000000 21 0 0 1 0.00000000 0-1 0 0.00000000 1 0 0 0.00000000 22 0 0-1 0.00000000 0 1 0 0.00000000 1 0 0 0.00000000 23 0 0-1 0.00000000 0-1 0 0.00000000 -1 0 0 0.00000000 24 -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 25 1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 26 1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 27 -1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 28 0 0-1 0.00000000 -1 0 0 0.00000000 0-1 0 0.00000000 29 0 0-1 0.00000000 1 0 0 0.00000000 0 1 0 0.00000000 30 0 0 1 0.00000000 1 0 0 0.00000000 0-1 0 0.00000000 31 0 0 1 0.00000000 -1 0 0 0.00000000 0 1 0 0.00000000 32 0-1 0 0.00000000 0 0-1 0.00000000 -1 0 0 0.00000000 33 0 1 0 0.00000000 0 0-1 0.00000000 1 0 0 0.00000000 34 0-1 0 0.00000000 0 0 1 0.00000000 1 0 0 0.00000000 35 0 1 0 0.00000000 0 0 1 0.00000000 -1 0 0 0.00000000 36 0-1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 37 0 1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 38 0-1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 39 0 1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 40 -1 0 0 0.00000000 0 0-1 0.00000000 0 1 0 0.00000000 41 1 0 0 0.00000000 0 0-1 0.00000000 0-1 0 0.00000000 42 1 0 0 0.00000000 0 0 1 0.00000000 0 1 0 0.00000000 43 -1 0 0 0.00000000 0 0 1 0.00000000 0-1 0 0.00000000 44 0 0-1 0.00000000 0-1 0 0.00000000 1 0 0 0.00000000 45 0 0-1 0.00000000 0 1 0 0.00000000 -1 0 0 0.00000000 46 0 0 1 0.00000000 0-1 0 0.00000000 -1 0 0 0.00000000 47 0 0 1 0.00000000 0 1 0 0.00000000 1 0 0 0.00000000 48 then I do step by step 1. init_lapw -b 2. run_lapw -in1new 3 # I use -in1new 3 to avoid the QTL-B value warning message in the last few cycles of case.scf file 3. using xcrysden to generate a k path along GAMMA-W-X-L with 400 k points. since the klist_band file is too long. I share it on https://pastebin.com/ZaYuFMZE 4. x lapw1 -band 5. x lapw2 -band -qtl finally, I use the data in case.qtl to plot bands in [-10eV,10eV] range, it looks pretty normal as shared in below link https://pasteboard.co/JKPC1tB.png in [-2eV,-1eV] zoom in range, the look of bands becomes abnormal with full of sawtooth bump as shared in link https://pasteboard.co/JKPCB7Y.png So I am wondering if this is a bug? Or what I have done wrong to have this kind of bands(it appears in all my other bands calculation)? I inspected the k path and found it is pretty fine. So I can not think of a reason why the eigenvalue solutions would be discontinous at two nearby k points. best regards
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html