[Wien] LaCo03 and Exact-exchange and Hybrid functionals for correlated electrons; and so problem

[Dan Maftei]

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
> 
> 
> 
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> Wien at zeus.theochem.tuwien.ac.at
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-- 
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
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