<html>
<head>
<meta content="text/html; charset=windows-1252"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">In CuBr2C6H7N2hy.inc, is IPRINT set to
1 for "all" (not just some) atoms?<br>
<br>
If you open CuBr2C6H7N2hy.corewf in a text editor, is there
anything unusual in the file like is the data incomplete or have
any strange characters (like *** or NaN)?<br>
<br>
On 2/29/2016 11:35 PM, <a class="moz-txt-link-abbreviated" href="mailto:rahnama@hsu.ac.ir">rahnama@hsu.ac.ir</a> wrote:<br>
</div>
<blockquote
cite="mid:2094839259.84717.1456814113280.JavaMail.zimbra@hsu.ac.ir"
type="cite">
<div style="font-family: arial, helvetica, sans-serif; font-size:
14pt; color: #000000">
<div>Dear Tran,</div>
<div>Thank you very much for your reply. I have checked two
files: <span style="color: #000000; font-family: arial,
helvetica, sans-serif; font-size: 18.6667px; font-style:
normal; font-variant: normal; font-weight: normal;
letter-spacing: normal; line-height: normal; orphans: auto;
text-align: start; text-indent: 0px; text-transform: none;
white-space: normal; widows: 1; word-spacing: 0px;
-webkit-text-stroke-width: 0px; display: inline !important;
float: none; background-color: #ffffff;"
data-mce-style="color: #000000; font-family: arial,
helvetica, sans-serif; font-size: 18.6667px; font-style:
normal; font-variant: normal; font-weight: normal;
letter-spacing: normal; line-height: normal; orphans: auto;
text-align: start; text-indent: 0px; text-transform: none;
white-space: normal; widows: 1; word-spacing: 0px;
-webkit-text-stroke-width: 0px; display: inline !important;
float: none; background-color: #ffffff;">CuBr2C6H7N2hy.corewf
and CuBr2C6H7N2hy.inc. There are not any problem in two
files but unfortunately this error appear in first cycle in
Hf calculation. I do not know how to solve this problem?
Thank you again for your comments.</span></div>
<div><span style="color: #000000; font-family: arial, helvetica,
sans-serif; font-size: 18.6667px; font-style: normal;
font-variant: normal; font-weight: normal; letter-spacing:
normal; line-height: normal; orphans: auto; text-align:
start; text-indent: 0px; text-transform: none; white-space:
normal; widows: 1; word-spacing: 0px;
-webkit-text-stroke-width: 0px; display: inline !important;
float: none; background-color: #ffffff;"
data-mce-style="color: #000000; font-family: arial,
helvetica, sans-serif; font-size: 18.6667px; font-style:
normal; font-variant: normal; font-weight: normal;
letter-spacing: normal; line-height: normal; orphans: auto;
text-align: start; text-indent: 0px; text-transform: none;
white-space: normal; widows: 1; word-spacing: 0px;
-webkit-text-stroke-width: 0px; display: inline !important;
float: none; background-color: #ffffff;">Rahnama</span></div>
<div><span style="color: #000000; font-family: arial, helvetica,
sans-serif; font-size: 18.6667px; font-style: normal;
font-variant: normal; font-weight: normal; letter-spacing:
normal; line-height: normal; orphans: auto; text-align:
start; text-indent: 0px; text-transform: none; white-space:
normal; widows: 1; word-spacing: 0px;
-webkit-text-stroke-width: 0px; display: inline !important;
float: none; background-color: #ffffff;"
data-mce-style="color: #000000; font-family: arial,
helvetica, sans-serif; font-size: 18.6667px; font-style:
normal; font-variant: normal; font-weight: normal;
letter-spacing: normal; line-height: normal; orphans: auto;
text-align: start; text-indent: 0px; text-transform: none;
white-space: normal; widows: 1; word-spacing: 0px;
-webkit-text-stroke-width: 0px; display: inline !important;
float: none; background-color: #ffffff;"><br
data-mce-bogus="1">
</span></div>
<div><br>
</div>
<hr id="zwchr" data-marker="__DIVIDER__">
<div data-marker="__HEADERS__"><b>From: </b><a class="moz-txt-link-abbreviated" href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a><br>
<b>To: </b>"A Mailing list for WIEN2k users"
<a class="moz-txt-link-rfc2396E" href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a><br>
<b>Sent: </b>Monday, February 29, 2016 8:57:21 PM<br>
<b>Subject: </b>Re: [Wien] HF error<br>
</div>
<div><br>
</div>
<div data-marker="__QUOTED_TEXT__">Is the file
CuBr2C6H7N2hy.corewf empty? If yes, then it probably means<br>
that the value of the "IPRINT" in CuBr2C6H7N2hy.inc are 0
instead of 1<br>
(see user's guide). CuBr2C6H7N2hy.corewf is the file which
contains<br>
the core orbitals.<br>
<br>
Be careful that hybrid functionals are several orders of
magnitude more<br>
expensive than LDA/GGA.<br>
<br>
F. Tran<br>
<br>
On Mon, 29 Feb 2016, <a class="moz-txt-link-abbreviated" href="mailto:rahnama@hsu.ac.ir">rahnama@hsu.ac.ir</a> wrote:<br>
<br>
> Dear Wien2k users:<br>
> <br>
> For Hybrid functional (HF) calculations, I have faced
with this error:<br>
> <br>
> <br>
> <br>
> LAPW0 END<br>
> <br>
> LAPW0 END<br>
> <br>
> LAPW1 END<br>
> <br>
> LAPW2 END<br>
> <br>
> CORE END<br>
> <br>
> Forrtl: severe (64): input conversion error, unit 29,
file /home/CuBr2C6H7N2hy/CuBr2C6H7N2hy.corewf<br>
> <br>
> Image PC Routine
Line Source<br>
> <br>
> hf 0000000 Unknown
Unknown Unknown<br>
> <br>
> …<br>
> <br>
> <br>
> <br>
> <br>
> <br>
> Please let me know, how to solve this problem?<br>
> <br>
> Regards,<br>
> <br>
> Rahnama<br>
</div>
</div>
</blockquote>
</body>
</html>