[Wien] GGA+U

[Saleem Ayaz]

Dear users 

I run 5 tests for diffrent values of U parameters in GGA+U for Pr3Si1.25Se7 but in all cases f state of Pr is on Fermi level and there is no shift. Please help me whats wrong with my files. The crystal structure is complex so I set two files Pr3Si1.25Se7.indm and also make a copy with name Pr3Si1.25Se7.indmc. My input files are given
Pr3Si1.25Se7.struct
Pr3Si1.25Se7                                                                   
H                            6173_P63                                          
             RELA                                                              
 19.892777 19.892777 11.413194 90.000000 90.000000120.000000                   
ATOM  -1: X=0.23711794 Y=0.36583509 Z=0.73076334
          MULT= 6          ISPLIT= 8
      -1: X=0.87128286 Y=0.23711794 Z=0.23076334
      -1: X=0.63416491 Y=0.87128286 Z=0.73076334
      -1: X=0.76288206 Y=0.63416491 Z=0.23076334
      -1: X=0.12871714 Y=0.76288206 Z=0.73076334
      -1: X=0.36583509 Y=0.12871714 Z=0.23076334
Pr         NPT=  781  R0=0.00001000 RMT=    2.0000   Z:  59.00000              
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=0.12656934
          MULT= 2          ISPLIT= 4
      -2: X=0.00000000 Y=0.00000000 Z=0.62656934
Si         NPT=  781  R0=0.00010000 RMT=    2.0000   Z:  14.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.33333333 Y=0.66666667 Z=0.31368149
          MULT= 2          ISPLIT= 4
      -3: X=0.66666667 Y=0.33333333 Z=0.81368149
Si         NPT=  781  R0=0.00010000 RMT=    2.0000   Z:  14.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.33333333 Y=0.66666667 Z=0.93548176
          MULT= 2          ISPLIT= 4
      -4: X=0.66666667 Y=0.33333333 Z=0.43548176
Se         NPT=  781  R0=0.00005000 RMT=    2.0000   Z:  34.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.90744747 Y=0.17074225 Z=0.71763298
          MULT= 6          ISPLIT= 8
      -5: X=0.73670522 Y=0.90744747 Z=0.21763298
      -5: X=0.82925775 Y=0.73670522 Z=0.71763298
      -5: X=0.09255253 Y=0.82925775 Z=0.21763298
      -5: X=0.26329478 Y=0.09255253 Z=0.71763298
      -5: X=0.17074225 Y=0.26329478 Z=0.21763298
Se         NPT=  781  R0=0.00005000 RMT=    2.0000   Z:  34.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.41351132 Y=0.89624471 Z=0.46473424
          MULT= 6          ISPLIT= 8
      -6: X=0.51726661 Y=0.41351132 Z=0.96473424
      -6: X=0.10375529 Y=0.51726661 Z=0.46473424
      -6: X=0.58648868 Y=0.10375529 Z=0.96473424
      -6: X=0.48273339 Y=0.58648868 Z=0.46473424
      -6: X=0.89624471 Y=0.48273339 Z=0.96473424
Se         NPT=  781  R0=0.00005000 RMT=    2.0000   Z:  34.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   6      NUMBER OF SYMMETRY OPERATIONS
-1 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
       1
 0-1 0 0.00000000
 1-1 0 0.00000000
 0 0 1 0.00000000
       2
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       3
 1-1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.50000000
       4
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.50000000
       5
 0 1 0 0.00000000
-1 1 0 0.00000000
 0 0 1 0.50000000
       6


Pr3Si1.25Se7.indmc
-9.                      Emin cutoff energy
 1                       number of atoms for which density matrix is calculated
 1  1  3      index of 1st atom, number of L's, L1
 0 0           r-index, (l,s)index
Pr3Si1.25Se7.inrob
 1  1  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  1 1 3                          iatom nlorb, lorb
  1                              nsic 0..AFM, 1..SIC, 2..HFM
   0.59 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
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