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Dear wien2K users,<br>
<br>
I am a new user of wien2k. I am following the TiC example of the manual
step after step. Unfortunately, I encounter some unexpected problems
and I would be happy if someone can help me. <br>
First, I have to specify that the installation of the package seems
successful.<br>
The program stops during SCF cycles, during "LAPW1" procedure.<br>
<br>
<b>1/ I cannot use the web brother interface for creating "TiC.inst"</b><br>
I created the “master input” file TiC.struct without difficulties with
the graphical interface, following the manual. <br>
When I used the “save and clean up” option (chapter 3.6), TiC.inst was
not created. No error message was delivered. <br>
So, I used the command line “inst_lapw –nm” in a terminal window to
create this file in the TiC folder. <br>
I’d like to utilise the graphical interface from the beginning to the
end if possible, do you have a hint how to fix this problem?<br>
<br>
2/ <b>"Invalid null command.“ as a result of the commands in the
"Execution _ initialize calc" menu</b><br>
I could execute the commands in the “Execution _ initialize calc” menu,
one by one (it was the same result when I used the command lines in a
terminal window). But the log page contained each time the following
first line: “Invalid null command.“ Is it normal? Anyway, for each
command a file was created.<br>
E.g. for “nm” command, I obtained the following comments:<br>
--<br>
Invalid null command.<br>
STOP NN ENDS<br>
please specify nn-bondlength factor: (usually=2)<br>
DSTMAX: 20.<br>
NAMED ATOM: Ti1 Z changed to IATNR+999 to determine
equivalency<br>
NAMED ATOM: C 2 Z changed to IATNR+999 to determine
equivalency<br>
<br>
ATOM 1 Ti1 ATOM 2 C 2 <br>
RMT( 1)=2.09000 AND RMT( 2)=1.85000<br>
SUMS TO 3.94000 LT. NN-DIST= 4.08937<br>
<br>
ATOM 2 C 2 ATOM 1 Ti1 <br>
RMT( 2)=1.85000 AND RMT( 1)=2.09000<br>
SUMS TO 3.94000 LT. NN-DIST= 4.08937<br>
0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w<br>
--<br>
<br>
3/ <b>I encountered an error during the first SCF cycle</b> <br>
Then, I started the SCF cycles and I automatically obtained a “DSTART
Error during TiC initialization”<br>
<br>
The “STDOUT” page contained the following message:<br>
---<br>
hup: Command not found.<br>
Invalid null command.<br>
STOP LAPW0 END<br>
Invalid null command.<br>
STOP LAPW1 - Error<br>
---<br>
And the ~/TiC/lapw1.error file contained:<br>
---<br>
'INILPW' - can't open unit: 10<br>
'INILPW' - filename: /TiC.vector<br>
'INILPW' - status: unknown form: unformatted<br>
'LAPW1' - INILPW aborted unsuccessfully.<br>
---<br>
<br>
Since I follow very carefully the example of the manual and it is my
first attempts with win2K, I have no idea where is the problem.<br>
I would be very glad if anyone of you could help me,<br>
Thanks<br>
<br>
Stéphane Pons<br>
<pre class="moz-signature" cols="72">--
---------------------------------------------------------------------------------------------------------------
Dr Stéphane Pons
<a class="moz-txt-link-freetext" href="http://personnes.epfl.ch/stephane.pons">http://personnes.epfl.ch/stephane.pons</a>
Institut de Physique de la Matière Condensée (IPMC)
Ecole Polytechnique Fédérale de Lausanne (EPFL)
Station 3 – Boîte B
CH - 1015 Lausanne
phone: +41 21 693 33 99 (office) ; 33 20 (secretary) ; 4485 (ARPES Lab)
fax: +41 21 693 36 04
e-mail: <a class="moz-txt-link-abbreviated" href="mailto:stephane.pons@epfl.ch">stephane.pons@epfl.ch</a>
and
Département de Physique de la Matière et des Matériaux (DP2M)
Institut Jean Lamour (IJL)
UMR 7198 - Nancy-Université - CNRS
Boîte Postale 239 F-54506 Vandoeuvre-lès-Nancy France </pre>
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