[Wien] wrong MMT with LSDA ??

[Gerhard Fecher]

How to decide what is wrong if you don't tell what you did or what you wanted to do,
and not even how you decided that the result is wrong ?

Ciao
Gerhard

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Karen tim [karenlpat at gmail.com]
Gesendet: Dienstag, 24. Mai 2011 12:20
Bis: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] wrong MMT with LSDA ??

Respected Prof. Blaha,


I am running wien version 11.1  with operating system fedora 12, fortran compiler PGI .
I am running this case (EP.struct , supercell) using this input


Title

P   LATTICE,NONEQUIV.ATOMS:  8
MODE OF CALC=RELA unit=ang
   7.55269   7.55269  22.21380  90.00000  90.00000  90.00000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Ag1        NPT=  781  R0=0.00001000 RMT=    2.0000   Z: 47.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.50000000 Y=0.50000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Ag1        NPT=  781  R0=0.00001000 RMT=    2.0000   Z: 47.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.50000000 Y=0.00000000 Z=0.17000000
          MULT= 1          ISPLIT= 8
Ag2        NPT=  781  R0=0.00001000 RMT=    2.0000   Z: 47.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.00000000 Y=0.50000000 Z=0.17000000
          MULT= 1          ISPLIT= 8
Ag2        NPT=  781  R0=0.00001000 RMT=    2.0000   Z: 47.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.50000000 Y=0.50000000 Z=0.34000000
          MULT= 1          ISPLIT= 8
Fe1        NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.00000000 Y=0.00000000 Z=0.34000000
          MULT= 1          ISPLIT= 8
Fe1        NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -7: X=0.50000000 Y=0.00000000 Z=0.51000000
          MULT= 1          ISPLIT= 8
Fe2        NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -8: X=0.00000000 Y=0.50000000 Z=0.51000000
          MULT= 1          ISPLIT= 8
Fe2        NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   4      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
       1
-1 0 0 0.00000000
 0 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 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       4
scf converged with ec 0.0001
I'm using LSDA to get MMT but it stil wrong
- is there any error in my struct fille
- could you please tell me why i got a wrong MMT .

Please suggest me how to rectify the problem,



with many thanks and kind regards,
Karen