[Wien] case.ineece when MULT > 1

[Patrick Nash]

Hi,

 

I am using WIEN2k ver. 7-2 and am studying the material

Pr Ba Co2 O5.5; 

I have a question regarding the correct input for the "case.ineece"
file 

[which is documented in the UG in 

Section 2.4.5.7 Exact-exchange and Hybrid functionals for correlated
electrons]

 

In my "case.struct" file I have an entry for Pr that is of MULT= 2

 

ATOM  -7: X=0.50000000 Y=0.25000000 Z=0.50000000

          MULT= 2          ISPLIT= 8

      -7: X=0.50000000 Y=0.75000000 Z=0.50000000

Pr7        NPT=  781  R0=0.00001000 RMT=    2.4800   Z: 59.0


LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000

                     1.0000000 0.0000000 0.0000000

 

In my "case.ineece" file I have an entry

7   1   3       Pr atom index, nlorb, lorb

where 

	iatom

is the index of atom in struct file

 

nlorb

is the number of orbital moments for which exact exchange shall be
calculated

 

lorb

= orbital numbers (repeated nlorb-times)

 

To account for MULT=2 I simply duplicated this entry on the next line of
my "case.ineece" file. 

I handled cobalt's 3-d entry similarly; "case.struct" contains

 

ATOM  -9: X=0.00000000 Y=0.50000000 Z=0.25000000

          MULT= 2          ISPLIT= 8

      -9: X=0.00000000 Y=0.50000000 Z=0.75000000

Co9        NPT=  781  R0=0.00005000 RMT=    1.8300   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 -10: X=0.00000000 Y=0.00000000 Z=0.25000000

          MULT= 2          ISPLIT= 8

     -10: X=0.00000000 Y=0.00000000 Z=0.75000000

Co10       NPT=  781  R0=0.00005000 RMT=    1.8300   Z: 27.0


LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000

                     0.0000000 1.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000

 

and hence my final "case.ineece" file reads

 

------------------ top of file: case.ineece -----------

-9.0  6       emin, natorb

9 1 2       Co-atom index, nlorb, lorb

9 1 2       Co-atom index, nlorb, lorb

10 1 2     Co-atom index, nlorb, lorb

10 1 2     Co-atom index, nlorb, lorb

7   1   3       Pr-atom index, nlorb, lorb

7   1   3       Pr-atom index, nlorb, lorb

EECE          HYBR / EECE mode

1.0          fraction of exact exchange

------------------ bottom of file ---------------------

 

 

My calculation converges after about 70 iterations, but I doubt that I
have actually set things up correctly. Can anyone please tell me the
correct way to include an atom whose MULT > 1 in the "case.ineece" file?
[I have tried giving all of the atoms in Pr2 Ba2 Co4 O11 unique names
(and hence indices), but this seems to give rise to equivalency errors
later in the calculation.]

 

Thanks in advance. 

Patrick Nash

Professor of Physics
Department of Physics and Astronomy
The University of Texas at San Antonio
Patrick.Nash at utsa.edu <mailto:Patrick.NaPatrick.Nash at utsa.edu> 

 

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