With respect to the band gap (or the lack of...) did you consider switching to DFT+U (to include on-site Coulomb repulsion for Co electrons) ?
See, for instance: H. Hsu, P. Blaha, et al, Phys Rev B, 82 100406(2010) Pe 24.07.2011 14:33, Dima Vingurt a scris: > Hi Wien2k community, > > I am using wien2k version WIEN2k_11.1 (Release 5/4/2011) with ifort+ mkl > in Intel composer 2011.4.191 XE on ubuntu 10.04 LTS running > on Intel core i7-2600. > I am running LaCo03 spin polarized calculation with different > exchange-correlation potentials in order to find optimal with respect > to the gap that is known to be narrow (approxim 0.5-0.7eV). I > also want to add hybrid functional and according to the user guide 4.5.7 > I add case.ineece with different alfa. > > struct file; > --------------------------------------------------------------------- > Title > > R LATTICE,NONEQUIV.ATOMS: 3167_R-3c > > MODE OF CALC=RELA unit=ang > > 10.244834 10.244834 24.538941 90.000000 90.000000120.000000 > > ATOM -1: X=0.25000000 Y=0.25000000 Z=0.25000000 > MULT= 2 ISPLIT= 4 > -1: X=0.75000000 Y=0.75000000 Z=0.75000000 > La NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 57.0 > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 > MULT= 2 ISPLIT= 4 > -2: X=0.50000000 Y=0.50000000 Z=0.50000000 > Co NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 27.0 > > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -3: X=0.80220002 Y=0.69780000 Z=0.25000000 > MULT= 6 ISPLIT= 8 > -3: X=0.19779998 Y=0.30220000 Z=0.75000000 > -3: X=0.69780000 Y=0.25000000 Z=0.80220002 > -3: X=0.30220000 Y=0.75000000 Z=0.19779998 > -3: X=0.25000000 Y=0.80220002 Z=0.69780000 > -3: X=0.75000000 Y=0.19779998 Z=0.30220000 > O NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 8.0 > > LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > 1.0000000 0.0000000 0.0000000 > 12 NUMBER OF SYMMETRY OPERATIONS > -1 0 0 0.00000000 > 0-1 0 0.00000000 > 0 0-1 0.00000000 > 1 > 0 0-1 0.00000000 > -1 0 0 0.00000000 > 0-1 0 0.00000000 > 2 > 0-1 0 0.00000000 > 0 0-1 0.00000000 > -1 0 0 0.00000000 > 3 > 0 1 0 0.00000000 > 0 0 1 0.00000000 > 1 0 0 0.00000000 > 4 > 0 0 1 0.00000000 > 1 0 0 0.00000000 > 0 1 0 0.00000000 > 5 > 1 0 0 0.00000000 > 0 1 0 0.00000000 > 0 0 1 0.00000000 > 6 > 0 0-1 0.50000000 > 0-1 0 0.50000000 > -1 0 0 0.50000000 > 7 > 0 0 1 0.50000000 > 0 1 0 0.50000000 > 1 0 0 0.50000000 > 8 > -1 0 0 0.50000000 > 0 0-1 0.50000000 > 0-1 0 0.50000000 > 9 > 0-1 0 0.50000000 > -1 0 0 0.50000000 > 0 0-1 0.50000000 > 10 > 0 1 0 0.50000000 > 1 0 0 0.50000000 > 0 0 1 0.50000000 > 11 > 1 0 0 0.50000000 > 0 0 1 0.50000000 > 0 1 0 0.50000000 > 12 > ----------------------------------------end of > file-------------------------- > > case.ineece > -------------------------------------- > -8.0 2 emin natom > 1 1 2 iatom nlorb lorb > 2 1 2 iatom nlorb lorb > HYBR HYBR / EECE mode > 0.1-0.6 amount of exact exchange > -------------end of file------------- > > As a result I calculated different DOS and I see no differences... band > gap is not seen-it comes out to be a metal with different > exchange-correlation potentials and hybrid functional > with different alfa (0.1 and 0.6). May be somebody has an experience and > can suggest something. > > > In addition I want to add spin orbit calculations. When performing x > symmetso -up command I got following error (without SO I do not get this > error). > ERROR: negative position in rstruc. Please report > 0.1u 0.1s 0:00.23 104.3% 0+0k 0+8800io 0pf+0w > > I already did changes in code and recompiled as recommended here > ; http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014618.html. > > How should I treat this error? > THANKS FOR REPLY IN ADVANCE > Dima Vingurt > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dan Maftei, Assistant Professor, Faculty of Chemistry/Department of Chemistry University Alexandru Ioan Cuza Iasi Bd. Carol 1, Nr. 11, 700506 Iasi, Romania Tel: +40 232 201307 E-mail(s): dan.maftei at chem.uaic.ro dan.maftei at uaic.ro -------------- next part -------------- A non-text attachment was scrubbed... Name: 0xF59B8983.asc Type: application/pgp-keys Size: 14744 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110726/eae08177/attachment.skr>
