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

[Peter Blaha]

A very interesting inorb and indm file:

4 times the same atom ????

You should have only   1 atom and 1 line !!

And a U of 3 Ry ~ 40 eV forRh-d !!! ????



Am 15.04.2020 um 15:16 schrieb 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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