[Wien] GGA+U

tran at theochem.tuwien.ac.at tran at theochem.tuwien.ac.at
Sun Sep 15 16:58:27 CEST 2013


I can see that your file case.inorb is named Pr3Si1.25Se7.inrob instead
of Pr3Si1.25Se7.inorb. If this is not the problem, maybe you forgot
to use the option -orb when executing runsp_lapw, which means that
your 5 calculations are the same (check if the total energies are the
same or different).

Something not related: I don't understand why your files are called
Pr3Si1.25Se7. Since there are 6 Pr, 4 Si and 14 Se, shouldn't it be
Pr3Si2Se7?

F. Tran

On Sun, 15 Sep 2013, tran at theochem.tuwien.ac.at wrote:

> 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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