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<body class='hmmessage'><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><div id="SkyDrivePlaceholder"></div><hr id="stopSpelling">Date: Wed, 6 Mar 2013 10:20:49 -0700<br>From: gsabo@crimson.ua.edu<br>To: wien@zeus.theochem.tuwien.ac.at<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 your 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>
<blockquote cite="mid:DUB112-W83E229EE039EAEDCCDF02AB6E40@phx.gbl">
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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>
</div>
</div>
</blockquote>
<br>
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