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<div class="moz-cite-prefix">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.<br>
<br>
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.<br>
<br>
I cannot guarantee that it works, but attached is an example
Fortran code.<br>
<br>
Compile with:<br>
<br>
ifort -o writejoint writejoint.f<br>
<br>
Run with:<br>
<br>
./writejoint case_in.joint case_out.joint<br>
<br>
Edit writejoint.f to read your data.<br>
<br>
On 3/7/2013 2:19 AM, abdel Mar.. wrote:<br>
</div>
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<div dir="ltr">
thank you Gavin for your answer.<br>
<br>
<span id="result_box" lang="en"><span class="hps">Although, I
respect</span> <span class="hps">the apparent shape of</span>
<span class="hps">case.joint</span> <span class="hps">file</span><span>,</span>
<span class="hps">it does not work</span><span>,</span> <span
class="hps">the file is actually</span> <span class="hps">formatted.</span><br>
<br>
<span class="hps">the question</span> <span class="hps">is
how</span> <span class="hps">can i</span> <span
class="hps">make</span> <span class="hps">it free,</span> <span
class="hps">or</span> <span class="hps">reformat</span> <span
class="hps">once it</span> <span class="hps">has changed</span></span>.
<span id="result_box" lang="en"><span class="hps"><span
id="result_box" lang="en"><span class="hps">to</span> <span
class="hps">be</span> <span class="hps">used with</span>
<span class="hps">kram</span> routine <span class="hps">without</span>
<span class="hps">conversion</span> <span class="hps">problems</span></span></span></span><span
id="result_box" lang="en"><span class="hps"><span
id="result_box" lang="en"><span class="hps"><br>
<br>
<br>
<br>
Regards<br>
</span></span></span></span> <br>
<br>
<div>
<hr id="stopSpelling">Date: Wed, 6 Mar 2013 10:20:49 -0700<br>
From: <a class="moz-txt-link-abbreviated" href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a><br>
To: <a class="moz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br>
Subject: Re: [Wien] case.epsilon from imposed case.joint with
kram routine<br>
<br>
<div class="ecxmoz-cite-prefix">case.joint has a specific
format. You did not respect that format.<br>
<br>
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:<br>
<br>
#2 Vol = 317.0844741231<br>
<br>
In your email, it looks like the first line in your
case.joint file is:<br>
<br>
xx<br>
<br>
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.<br>
<br>
On 3/6/2013 8:53 AM, abdel Mar.. wrote:<br>
</div>
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<div dir="ltr"><font style="font-size:12pt" face="Arial"
size="3"> Dear Wien2k Users,</font><font
style="font-size:12pt" face="Arial" size="3"><br>
</font><font style="font-size:12pt" face="Arial"
size="3"><br>
</font><font style="font-size:12pt" face="Arial"
size="3"> </font><font style="font-size:12pt"
face="Arial" size="3"><span id="ecxresult_box"
lang="en"><span class="ecxhps">as indicated in the</span>
<span class="ecxhps">UG,</span> <span
class="ecxhps">to calculate</span> <span
class="ecxhps">case.epsilon</span> <span
class="ecxhps"><font style="font-size:12pt"
size="3">we</font> must have </span><span
class="ecxhps"><font style="font-size:12pt"
size="3"> </font></span><span class="ecxhps">case.joint</span><span>,</span><span
class="ecxhps"></span> <span class="ecxhps">case.inkram</span>
and <span class="ecxhps">kram.def</span><span><font
style="font-size:12pt" size="3"> files.<br>
<br>
</font></span> <span class="ecxhps">Now</span> <span
class="ecxhps">if I replace</span> <span
class="ecxhps">the</span> <span class="ecxhps">case.joint</span>
<span class="ecxhps">(<b>containing</b></span><b> <span
class="ecxhps">Im</span> </b><span
class="ecxhps"><b>epsilon</b>)</span> <span
class="ecxhps">by another file</span> <span
class="ecxhps">(</span> <b><span class="ecxhps">containing</span> <span
class="ecxhps"></span> </b><span class="ecxhps"><b>k
valu</b><font style="font-size:12pt" size="3"><b>es</b>
) </font></span> <span class="ecxhps">respecting</span> <span
class="ecxhps"> the</span> <span class="ecxhps">original
file.<br>
<br>
</span> <span class="ecxhps">I am able in principle<font
style="font-size:12pt" size="3">, </font>to</span>
<span class="ecxhps">calculate</span> <span
class="ecxhps">the new</span> <span
class="ecxhps">case.epsilon</span></span></font><font
style="font-size:12pt" face="Arial" size="3"><span
id="ecxresult_box" lang="en"><span class="ecxhps"><span
id="ecxresult_box" lang="en"><span
class="ecxhps"><font style="font-size:12pt"
size="3">, </font>which contains in</span>
<span class="ecxhps">addition k values</span>
<font style="font-size:12pt" size="3">and </font><span
class="ecxhps">refractive index n values.<br>
<br>
</span></span></span></span></font><font
style="font-size:12pt" face="Arial" size="3"><span
id="ecxresult_box" lang="en"><span class="ecxhps"><span
id="ecxresult_box" lang="en"><span
class="ecxhps"><font style="font-size:12pt"
size="3"><span id="ecxresult_box" lang="en"><span
class="ecxhps">I tried</span> <span
class="ecxhps">several times without
success</span><font
style="font-size:12pt" size="3">. t</font><span
class="ecxhps">his is the message after
</span></span></font>x kram. <br>
<br>
xx<br>
Energy units: [eV]<br>
Lorentzian broadening with gamma:
0.000000000000000 [eV]<br>
forrtl: severe (64): input conversion error,
unit 10, file /archive/<font
style="font-size:12pt" size="3">user</font>/Al_para/Al_para.joint<br>
Image PC
Routine Line
Source <br>
kram 0000000000476F81
Unknown Unknown Unknown<br>
kram 0000000000475F55
Unknown Unknown Unknown<br>
kram 000000000043D07A
Unknown Unknown Unknown<br>
kram 000000000040B0B5
Unknown Unknown Unknown<br>
kram 000000000040A8AA
Unknown Unknown Unknown<br>
kram 0000000000421826
Unknown Unknown Unknown<br>
kram 000000000041ED63
Unknown Unknown Unknown<br>
kram 000000000040394B
MAIN__ 142 kram.f<br>
kram 0000000000402DDC
Unknown Unknown Unknown<br>
libc.so.6 0000003CF001D8B4
Unknown Unknown Unknown<br>
kram 0000000000402CE9
Unknown Unknown Unknown<br>
0.002u 0.005s 0:00.01 0.0% 0+0k 0+0io
0pf+0w<br>
error: command /share/apps/wien2k/kram
kram.def failed.<br>
<br>
<font style="font-size:12pt" size="3">how can
i resol<font style="font-size:12pt" size="3">ve
it ? <br>
<br>
<font style="font-size:12pt" size="3">Regards</font><br>
</font></font><br>
<br>
<br>
<br>
<font style="font-size:12pt" size="3">PS: i
use <font style="font-size:12pt" size="3">the
last Wien2k version <br>
<font style="font-size:12pt" size="3">"normal"
calculation of epsilon with the <font
style="font-size:12pt" size="3">standard
<font style="font-size:12pt" size="3">technique
:<br>
<font style="font-size:12pt"
size="3">scf , optic, joint, kram
.. wit<font
style="font-size:12pt" size="3">h</font>out
<font style="font-size:12pt"
size="3">problems.</font></font><br>
</font></font></font></font></font></span></span></span></span></font>.<br>
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