[Wien] GGA+U : error reading case.dmatup

[Luc Fruchter]

Dear all,


While running runsp_lapw -orb for GGA+U on Sr2RhO4, I get the following 
error at the beginning of cycle 2:

"end-of-file during read, unit 10, file /... case.dmatup"

There is only one error file not empty, uporb.error with "Error in Vorb"

I have run also the same GGA+U on simple cases (TiC, Cu) in the same 
way, to exclude general problems, and it worked fine (that is: 
initialize from scratch, converge spin-polarized SCF, save result, 
initso_lapw, runsp_lapw -orb).

The case.dmatup/dn, .indm and .inorb files are given below.

Should I checked something else ?

Thanks for your help.

___________________________________________________________________________
case.dmatup

     3 atom density matrix
     2  0.000000  0.000000  0.000000 L, Lx,Ly,Lz in global orthogonal system
      5.0580883957450E-01     0.0000000000000E+00 
0.0000000000000E+00     0.0000000000000E+00
      0.0000000000000E+00     0.0000000000000E+00 
0.0000000000000E+00     0.0000000000000E+00
      1.7548958095720E-01     6.9247904459190E-02
      0.0000000000000E+00     0.0000000000000E+00 
6.2740527186540E-01     0.0000000000000E+00
      0.0000000000000E+00     0.0000000000000E+00 
0.0000000000000E+00     0.0000000000000E+00
      0.0000000000000E+00     0.0000000000000E+00
      0.0000000000000E+00     0.0000000000000E+00 
0.0000000000000E+00     0.0000000000000E+00
      3.4142400883140E-01     0.0000000000000E+00 
0.0000000000000E+00     0.0000000000000E+00
      0.0000000000000E+00     0.0000000000000E+00
      0.0000000000000E+00     0.0000000000000E+00 
0.0000000000000E+00     0.0000000000000E+00
      0.0000000000000E+00     0.0000000000000E+00 
6.2740527186540E-01     0.0000000000000E+00
      0.0000000000000E+00     0.0000000000000E+00
      1.7548958095720E-01    -6.9247904459190E-02 
0.0000000000000E+00     0.0000000000000E+00
      0.0000000000000E+00     0.0000000000000E+00 
0.0000000000000E+00     0.0000000000000E+00
      5.0580883957450E-01     0.0000000000000E+00

case.dmatdn

     3 atom density matrix
     2  0.000000  0.000000  0.000000 L, Lx,Ly,Lz in global orthogonal system
      5.0581004470590E-01     0.0000000000000E+00 
0.0000000000000E+00     0.0000000000000E+00
      0.0000000000000E+00     0.0000000000000E+00 
0.0000000000000E+00     0.0000000000000E+00
      1.7549070948730E-01     6.9248321051420E-02
      0.0000000000000E+00     0.0000000000000E+00 
6.2740461155770E-01     0.0000000000000E+00
      0.0000000000000E+00     0.0000000000000E+00 
0.0000000000000E+00     0.0000000000000E+00
      0.0000000000000E+00     0.0000000000000E+00
      0.0000000000000E+00     0.0000000000000E+00 
0.0000000000000E+00     0.0000000000000E+00
      3.4142358275130E-01     0.0000000000000E+00 
0.0000000000000E+00     0.0000000000000E+00
      0.0000000000000E+00     0.0000000000000E+00
      0.0000000000000E+00     0.0000000000000E+00 
0.0000000000000E+00     0.0000000000000E+00
      0.0000000000000E+00     0.0000000000000E+00 
6.2740461155770E-01     0.0000000000000E+00
      0.0000000000000E+00     0.0000000000000E+00
      1.7549070948730E-01    -6.9248321051420E-02 
0.0000000000000E+00     0.0000000000000E+00
      0.0000000000000E+00     0.0000000000000E+00 
0.0000000000000E+00     0.0000000000000E+00
      5.0581004470590E-01     0.0000000000000E+00

case.inorb :

  1 4 0        nmod, natorb, ipt
PRATT   1.0
3  1 2      index of atom, number of l, l
3  1 2      index of atom, number of l, l
3  1 2      index of atom, number of l, l
3  1 2      index of atom, number of l, l
   1               nsic 0..AMF, 1..SIC, 2..HFM
  3.0   0.0      U J (Ry)
  3.0   0.0      U J (Ry)
  3.0   0.0      U J (Ry)
  3.0   0.0      U J (Ry)

case.indm :

-12.0         Emin cutoff
4               number of atoms
3  1 2      index of atom, number of l, l
3  1 2      index of atom, number of l, l
3  1 2      index of atom, number of l, l
3  1 2      index of atom, number of l, l
  0 0          r-index,(l,s) index

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