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: 0.000 [eV]
forrtl: severe (64): input conversion error, unit 10, file
/archive/user/Al_para/Al_para.joint
Image PC RoutineLine Source
kram 00476F81 Unknown Unknown
Unknown
kram 00475F55 Unknown Unknown
Unknown
kram 0043D07A Unknown Unknown
Unknown
kram 0040B0B5 Unknown Unknown
Unknown
kram 0040A8AA Unknown Unknown
Unknown
kram 00421826 Unknown Unknown
Unknown
kram 0041ED63 Unknown Unknown
Unknown
kram 0040394B MAIN__142
kram.f
kram 00402DDC Unknown Unknown
Unknown
libc.so.6 003CF001D8B4 Unknown Unknown
Unknown
kram 00402CE9 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
#
0.0 0 0.E+00 0.E+00 0.E+00
0.01361 0.E+00 0.E+00 0.E+00 0.E+00
0.02721 0.E+00 0.E+00 0.E+00 0.E+00
0.04082 0.E+00 0.E+00 0.E+00 0.E+00
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