[Wien] GGA+U: cannot apply for different orbitals of the same atom

[Hong Jiang]

Which version of wien2k are you using? There was a bug in old versions 
when using LDA+U for two orbitals on the same atom that is related to 
the format of dmat files, but I think it is already corrected in the 
more recent versions.

Yurko Natanzon wrote:
> Dear wien2k users and developers,
> It seems to me that it is impossible to apply orbital dependent
> potential to several orbitals of the same atom. For example, when I
> try to use LDA+U for p and d orbitals of Y in YH3, I get an error in
> the second SCF cycle:
>
> orb                08049521  Unknown               Unknown  Unknown
> libc.so.6          006E36E5  Unknown               Unknown  Unknown
> orb                08049616  Unknown               Unknown  Unknown
> orb                08049B1A  MAIN__                    103  main.f
> orb                0805017D  init_                     301  init.f
> orb                0806D759  Unknown               Unknown  Unknown
> orb                0805C786  Unknown               Unknown  Unknown
> orb                0807FF03  Unknown               Unknown  Unknown
> orb                080A8BF5  Unknown               Unknown  Unknown
> orb                080AA45C  Unknown               Unknown  Unknown
> Image              PC        Routine            Line        Source
> forrtl: severe (59): list-directed I/O syntax error, unit 10, file
> /home/natanzon/wien2k/jobs/yh3/yh3cub/yh3cub.dmatup
>
> Here go my case.inorb and case.indm:
> --------case.inorb-------------
>   1  1  0                     nmod, natorb, ipr
> PRATT  1.0                    BROYD/PRATT, mixing
>   1 2 1 2                      iatom nlorb, lorb
>   1                              nsic 0..AFM, 1..SIC, 2..HFM
>    0.66 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
>    0.66 0.00        U J
> ---------case.indm-----------
> -9.                      Emin cutoff energy
>  1                       number of atoms for which density matrix is calculated
>  1  2  1  2       index of 1st atom, number of L's, L1
>  0 0           r-index, (l,s)index
> -------------------------------
>
> My density matrix file case.dmatup at the time the calculation stops
> looks like this:
>    1 atom density matrix
>     1  0.000000  0.000000  0.000000 L, Lx,Ly,Lz in global orthogonal system
>   0.91150648E+00 -0.12997954E-19    0.65504433E-19  0.70019184E-19
>  -0.10842022E-18 -0.72282351E-19
>   0.71150768E-19  0.12874901E-18    0.91150648E+00  0.00000000E+00
>  -0.71150768E-19  0.12874901E-18
>  -0.10842022E-18  0.72282351E-19   -0.65504433E-19  0.70019184E-19
>   0.91150648E+00  0.12997954E-19
>     1 atom density matrix
>     2  0.000000  0.000000  0.000000 L, Lx,Ly,Lz in global orthogonal system
>   0.28888778E-01 -0.12184339E-18   -0.89785492E-19  0.22022857E-19
>  -0.35236571E-18 -0.20328791E-18   -0.79734255E-18  0.62793596E-18
>  -0.58344091E-02 -0.15946785E-17
>  -0.20328791E-18 -0.18888835E-18    0.34723187E-01  0.31422559E-18
>   0.52988973E-18  0.22565487E-20    0.54210109E-19  0.38398386E-18
>   0.61438344E-18 -0.66859355E-18
>  -0.23039296E-18 -0.14907780E-18    0.48372643E-18 -0.14455808E-18
>   0.23054369E-01  0.00000000E+00   -0.48372643E-18 -0.14455808E-18
>  -0.23039296E-18  0.14907780E-18
>  -0.61438344E-18 -0.66859355E-18    0.54210109E-19 -0.38398386E-18
>  -0.52988973E-18  0.22565487E-20    0.34723187E-01 -0.31422559E-18
>   0.20328791E-18 -0.18888835E-18
>  -0.58344091E-02  0.15946785E-17    0.79734255E-18  0.62793596E-18
>  -0.35236571E-18  0.20328791E-18    0.89785492E-19  0.22022857E-19
>   0.28888778E-01  0.12184339E-18
>
> Any suggestions will be appreciated.
>
>
> --
> Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
> PhD student
> Department for Structural Research (NZ31)
> Henryk Niewodniczański Institute of Nuclear Physics
> Polish Academy of Sciences
> ul. Radzikowskiego 152,
> 31-342 Krakow, Poland
> E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>   


-- 
-------------------------------------------------------------------------
 Dr Hong Jiang
 Theory Department               + Phone: ++49-30-8413 4833       
 Fritz-Haber-Institut der MPG    + Fax: ++49-30-8413 4701 
 Faradayweg 4-6                  + E-mail: jiang at fhi-Berlin.mpg.de
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