[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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