Re: [Wien] Wannier90 and the case_hr.dat file

[novakp]

Dear Timothy,

bkq program has two options for hr_dat input: old format (before approx.
2013) and new one, which is your case and in the input inhr=1. Second
problem may be with number of atoms for which the wannier functions were
calculated. The input is simple:
 read(5,*)nat,icfp,lcfp,inhr,iwf,ipr,iprt,iprf,iprcqk
nat is number of atoms for which the wannier functions were calculated
icfp index of the one for which CFP will be calculated
lcfp orbital number or which CFP will be calculated
iwf  ordering of wf (iwf=0 w2w ordering)
ipr,iprt,iprf,iprcqk printing options
This line is followed by input for all nat atoms:
do i=1,nat
 read(5,*)indat(i),nlorb(i),(lorb(i,j),j=1,nlorb(i))
 write(6,108)i,indat(i),nlorb(i),(lorb(i,j),j=1,nlorb(i))
enddo
indat(i) is index of atom
nlorb(i) number of orbital numbers for which wf were calculated
lorb(i,j) are these orb. numbers.

In case of problems send on my address .struct and .inwf
Regards
Pavel
> Greetings,
>
> I am working with the new Wannier90 program (v2.0.1) and the program bkq
> in
> the crystal field parameters.  I have done the following steps in step 3:
>
> x kgen -fbz
> x lapw1 -orb (-p)
> x  joinvec
> write_inwf
> write_win
> x wannier90 -pp
> made the case.fermi with one line containing the fermi number
> x w2w (-p)
> x wannier90
>
> Wannier90 gives a case_hr.dat file that is used in step 4 to make the
> output file case.outbkq, which is later copied.  The output from my system
> starts as:
>
>  written on 10Oct2016 at 17:27:56
>7
>  195
> 21112422242111
> 2
> 21112422242111
> 2
> 21112211122111
> 2
> 21112211122111
> 2
> 21112211122111
> 2
> 21112422242111
> 2
> 21112211122111
> 2
> 21112422242111
> 2
> 21112211122111
> 2
> 21112211122111
> 2
> 21112211122111
> 2
> 21112422242111
> 2
> 21112422242111
> 2
>-4   -2   -2110.002444   -0.005910
>-4   -2   -2210.002181   -0.005484
>-4   -2   -2310.0026960.007591
>-4   -2   -241   -0.0026510.006366
>-4   -2   -251   -0.0008320.003992
>-4   -2   -2610.0020110.003671
>
> and continues for a total of 9571 lines.  In the example provided with
> RECFP package, this file is completely different.
>
> Can you tell me where I might have made a mistake?
>
> Cheers,
>
> --
>
> Timothy A. Hackett
>
> Research Associate I-X
>
> Division of Materials Science & Engineering
>
> Ames Laboratory, Iowa State University, Ames, IA 50011
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Upozornění / Disclaimer 
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[Wien] Wannier90 and the case_hr.dat file

[Tim Hackett]

Greetings,

I am working with the new Wannier90 program (v2.0.1) and the program bkq in
the crystal field parameters.  I have done the following steps in step 3:

x kgen -fbz
x lapw1 -orb (-p)
x  joinvec
write_inwf
write_win
x wannier90 -pp
made the case.fermi with one line containing the fermi number
x w2w (-p)
x wannier90

Wannier90 gives a case_hr.dat file that is used in step 4 to make the
output file case.outbkq, which is later copied.  The output from my system
starts as:

 written on 10Oct2016 at 17:27:56
   7
 195
211124222421112
211124222421112
211122111221112
211122111221112
211122111221112
211124222421112
211122111221112
211124222421112
211122111221112
211122111221112
211122111221112
211124222421112
211124222421112
   -4   -2   -2110.002444   -0.005910
   -4   -2   -2210.002181   -0.005484
   -4   -2   -2310.0026960.007591
   -4   -2   -241   -0.0026510.006366
   -4   -2   -251   -0.0008320.003992
   -4   -2   -2610.0020110.003671

and continues for a total of 9571 lines.  In the example provided with
RECFP package, this file is completely different.

Can you tell me where I might have made a mistake?

Cheers,

-- 

Timothy A. Hackett

Research Associate I-X

Division of Materials Science & Engineering

Ames Laboratory, Iowa State University, Ames, IA 50011
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