[Wien] case.epsilon from imposed case.joint with kram routine

[Gavin Abo]

Method 1: You can format the data in your case.joint file "by hand" so 
that it matches perfectly with the case.joint file format.

Method 2: You can "make your own program" to read your data in any 
format that you like, and then write the data in the case.joint file format.

I cannot guarantee that it works, but attached is an example Fortran code.

Compile with:

ifort -o writejoint writejoint.f

Run with:

./writejoint case_in.joint case_out.joint

Edit writejoint.f to read your data.

On 3/7/2013 2:19 AM, abdel Mar.. wrote:
> thank you Gavin  for your answer.
>
> Although,  I respect the apparent shape of case.joint file, it does 
> not work, the file is actually formatted.
>
> the question is how can i make it free, or reformat once it has 
> changed. to be used with kram routine without conversion problems
>
>
>
> Regards
>
>
> ------------------------------------------------------------------------
> Date: Wed, 6 Mar 2013 10:20:49 -0700
> From: gsabo at crimson.ua.edu
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] case.epsilon from imposed case.joint with kram routine
>
> case.joint has a specific format.  You did not respect that format.
>
> For example, x kram expects to read NCOL (number of columns) and VOL 
> (volume) in the first line of case.joint, which I believe are both 
> real numbers.  Check the case.joint created by the standard technique, 
> it should look similar to:
>
> #2  Vol = 317.0844741231
>
> In your email, it looks like the first line in your case.joint file is:
>
> xx
>
> This line doesn't have the expected two real numbers, just characters, 
> so it probably results in the "input conversion error".  You should 
> check the formatting of the other lines in the file as well. If you 
> know Fortran code, you can also search and look at the "read(10" lines 
> in SRC_kram/kram.f.
>
> On 3/6/2013 8:53 AM, abdel Mar.. wrote:
>
>      Dear Wien2k Users,
>
>     as indicated in the UG, to calculate case.epsilon we must have
>     case.joint,case.inkram and kram.deffiles.
>
>     Now if I replace the case.joint (*containing**Im **epsilon*) by
>     another file ( *containing **k valu**es* ) respecting the original
>     file.
>
>     I am able in principle, to calculate the new case.epsilon, which
>     contains in addition k  values and refractive index n  values.
>
>     I  tried several times without success. this is the message after
>     x kram.
>
>      xx
>       Energy units:  [eV]
>       Lorentzian broadening with gamma: 0.000000000000000       [eV]
>     forrtl: severe (64): input conversion error, unit 10, file
>     /archive/user/Al_para/Al_para.joint
>     Image              PC Routine            Line Source
>     kram               0000000000476F81 Unknown               Unknown 
>     Unknown
>     kram               0000000000475F55 Unknown               Unknown 
>     Unknown
>     kram               000000000043D07A Unknown               Unknown 
>     Unknown
>     kram               000000000040B0B5 Unknown               Unknown 
>     Unknown
>     kram               000000000040A8AA Unknown               Unknown 
>     Unknown
>     kram               0000000000421826 Unknown               Unknown 
>     Unknown
>     kram               000000000041ED63 Unknown               Unknown 
>     Unknown
>     kram               000000000040394B MAIN__                    142 
>     kram.f
>     kram               0000000000402DDC Unknown               Unknown 
>     Unknown
>     libc.so.6          0000003CF001D8B4 Unknown               Unknown 
>     Unknown
>     kram               0000000000402CE9 Unknown               Unknown 
>     Unknown
>     0.002u 0.005s 0:00.01 0.0%      0+0k 0+0io 0pf+0w
>     error: command   /share/apps/wien2k/kram kram.def   failed.
>
>     how can i resolve it ?
>
>     Regards
>
>
>
>
>     PS: i use the last Wien2k version
>     "normal" calculation of epsilon with the standard technique :
>     scf , optic, joint, kram ..  without problems.
>     .
>
>

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4 317.0844741231
[eV] ColLabel1 ColLabel2 ColLabel3 ColLabel4
#
0.00000 0 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.01361 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.02721 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.04082 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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