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

[Yurko Natanzon]

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