[Wien] case.ineece when MULT > 1

[Hongjun Xiang]

Dear Prof. Nash,
I think the correct case.ineece file should contain:
-9.0 3 emin, natorb
9 1 2 Co-atom index, nlorb, lorb
10 1 2 Co-atom index, nlorb, lorb
7 1 3 Pr-atom index, nlorb, lorb
EECE HYBR / EECE mode
1.0 fraction of exact exchange

Best regards,
Hongjun Xiang

=============================================================
 H. J. Xiang
 Postdoctoral Research Associate
 Department of Chemistry
 North Carolina State University
 Raleigh, NC 27695-8204
 Tel: 001-919-515-8919 
 http://www4.ncsu.edu/~hxiang/
=============================================================


Patrick Nash wrote:
>
> Hi,
>
> I am using WIEN2k ver. 7-2 and am studying the material
>
> Pr Ba Co_2 O_5.5 ;
>
> 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 Pr_2 Ba_2 Co_4 O_11 
> 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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>
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