<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body text="#000000" bgcolor="#ffffff">
On 09/08/2010 08:45 AM, mohsen modaresi wrote:
<blockquote
cite="mid:AANLkTin3aXkLSM3Nn8OwnfswT3eou6FKRCkTuPor+pa0@mail.gmail.com"
type="cite">Dear Gabriele,<br>
Thanks for your answer. We neglect d and f orbitals. But we faced with
this error:<br>
<br>
"%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from check_stop_now : error # 1<br>
check_stop not initialized<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</blockquote>
<br>
This is strange, it should not happen. Which version of QE are you
using? If it is lower than 4.2.2 please upgrade your QE distribution
and retry. If the problem persists, please send me the input files
(scf+pwcond).<br>
<br>
If you don't want to upgrade (which, however, I strongly suggest to do
in any case), check if tran_save is initialized to FALSE in the ELSE
statement here below:<br>
<br>
IF (ikind.NE.0 .AND. tran_prefix.NE.' ') THEN<br>
!<br>
tran_save = .TRUE.<br>
<br>
...<br>
<br>
ELSE<br>
!<br>
tran_save = .FALSE.<br>
IF (recover) call errore('do_cond',&<br>
'you must specify tran_prefix in order to restart',1)<br>
ENDIF<br>
<br>
<br>
If not, add that line to the code and recompile.<br>
<br>
<br>
HTH<br>
<br>
GS<br>
<br>
<br>
<blockquote
cite="mid:AANLkTin3aXkLSM3Nn8OwnfswT3eou6FKRCkTuPor+pa0@mail.gmail.com"
type="cite">Thanks again for your help.<br>
<br>
Mohsen Modarresi<br>
<br>
<pre wrap="">
<fieldset class="mimeAttachmentHeader"></fieldset>
_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a>
</pre>
</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
</pre>
</body>
</html>