[Wien] (no subject)

[alpa dashora]

Dear Wien users,

I am trying to study the Co2MnO4 system using Wien2k. It has a inverse
spinel structure with ionic configuration [Co2+]8a[Co3+ Mn3+]16d[O4]32e,
where 8a, 16d and 32e are the Wyckoff positions and 8a denotes the
tetrahedral site and 16d denotes the octahedral site. I am unable to define
the required atomic positions.

I have used the following case.struct file:

Co2MnO4

F   LATTICE,NONEQUIV.ATOMS:  4227_Fd-3m

MODE OF CALC=RELA unit=ang

 15.652608 15.652608 15.652608 90.000000 90.000000 90.000000

ATOM  -1: X=0.12500000 Y=0.12500000 Z=0.12500000

          MULT= 2          ISPLIT= 8

ATOM  -1:X= 0.87500000 Y=0.87500000 Z=0.87500000

Co         NPT=  781  R0=0.00005000 RMT=    1.9500   Z: 27.0

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000

                     0.0000000 1.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000

ATOM   2: X=0.25000000 Y=0.75000000 Z=0.00000000

          MULT= 4          ISPLIT= 8

ATOM   2:X= 0.25000000 Y=0.50000000 Z=0.25000000

ATOM   2:X= 0.00000000 Y=0.25000000 Z=0.75000000

ATOM   2:X= 0.00000000 Y=0.50000000 Z=0.00000000

Co         NPT=  781  R0=0.00005000 RMT=    1.9500   Z: 27.0

LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000

                     0.0000000 0.0000000 0.0000000

                     0.0000000 0.0000000 0.0000000

ATOM   3: X=0.50000000 Y=0.50000000 Z=0.50000000

          MULT= 4          ISPLIT= 8

ATOM   3:X= 0.50000000 Y=0.75000000 Z=0.75000000

ATOM   3:X= 0.75000000 Y=0.75000000 Z=0.50000000

ATOM   3:X= 0.75000000 Y=0.50000000 Z=0.75000000

Mn         NPT=  781  R0=0.00005000 RMT=    1.9500   Z: 25.0

LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000

                     0.0000000 0.0000000 0.0000000

                     0.0000000 0.0000000 0.0000000

ATOM   4: X=0.26400000 Y=0.26400000 Z=0.26400000

          MULT= 8          ISPLIT= 8

ATOM   4:X= 0.73600000 Y=0.73600000 Z=0.73600000

ATOM   4:X= 0.73600000 Y=0.51400000 Z=0.51400000

ATOM   4:X= 0.26400000 Y=0.98600000 Z=0.98600000

ATOM   4:X= 0.98600000 Y=0.98600000 Z=0.26400000

ATOM   4:X= 0.51400000 Y=0.51400000 Z=0.73600000

ATOM   4:X= 0.51400000 Y=0.73600000 Z=0.51400000

ATOM   4:X= 0.98600000 Y=0.26400000 Z=0.98600000

O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0

LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000

                     0.0000000 0.0000000 0.0000000

                     0.0000000 0.0000000 0.0000000

   0      NUMBER OF SYMMETRY OPERATIONS



On execution of x sgroup, the following error message occurs:

Error: duplicated atoms found Atom #3 and #9 coincide.



In another structure file, I have used the following parameters:

Co2MnO4


F   LATTICE,NONEQUIV.ATOMS:  3227_Fd-3m


MODE OF CALC=RELA unit=bohr


 15.652608 15.652608 15.652608 90.000000 90.000000 90.000000


ATOM  -1: X=0.50000000 Y=0.50000000 Z=0.50000000

          MULT= 4          ISPLIT= 4

      -1: X=0.50000000 Y=0.75000000 Z=0.75000000

      -1: X=0.75000000 Y=0.75000000 Z=0.50000000

      -1: X=0.75000000 Y=0.50000000 Z=0.75000000

Co2        NPT=  781  R0=0.00005000 RMT=    1.9600   Z: 27.0


LOCAL ROT MATRIX:    0.4082483-0.7071068 0.5773503

                     0.4082483 0.7071068 0.5773503

                    -0.8164966 0.0000000 0.5773503

ATOM   2: X=0.12500000 Y=0.12500000 Z=0.12500000

          MULT= 2          ISPLIT= 2

       2: X=0.87500000 Y=0.87500000 Z=0.87500000

Mn1        NPT=  781  R0=0.00005000 RMT=    1.9800   Z: 25.0


LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000

                     0.0000000 1.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000

ATOM  -3: X=0.26370000 Y=0.26370000 Z=0.26370000

          MULT= 8          ISPLIT= 4

      -3: X=0.73630000 Y=0.73630000 Z=0.73630000

      -3: X=0.73630000 Y=0.51370000 Z=0.51370000

      -3: X=0.26370000 Y=0.98630000 Z=0.98630000

      -3: X=0.98630000 Y=0.98630000 Z=0.26370000

      -3: X=0.51370000 Y=0.51370000 Z=0.73630000

      -3: X=0.51370000 Y=0.73630000 Z=0.51370000

      -3: X=0.98630000 Y=0.26370000 Z=0.98630000

O 4        NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0


LOCAL ROT MATRIX:    0.4082483-0.7071068 0.5773503

                     0.4082483 0.7071068 0.5773503

                    -0.8164966 0.0000000 0.5773503

48                        NUMBER OF SYMMETRY OPERATIONS

The other parameters are:

Rmt*Kmax=7, lmax=10, Gmax=12

k points=147

Exchange Correlation Potential- LSDA

Energy to separate core and valance state=-6.0



Then after executing spin polarized calculation, I got the following
information about the magnetic moment in case.scf file:

       MAGNETIC MOMENTS OF MIXED CHARGE DENSITY

:MMINT: MAGNETIC MOMENT IN INTERSTITIAL =    1.02591

:MMI001: MAGNETIC MOMENT IN SPHERE   1    =    0.28125

:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    3.80049

:MMI003: MAGNETIC MOMENT IN SPHERE   3    =    0.03426

:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =   10.02597



which seems to be inconsistent.

Please tell me the mistake and suggest accordingly.

With kind regards,

Alpa Dashora
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