<html><body><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. The problem is solved with <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;">IPRINT set to 1 for all atoms.</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;">Thank you again for your help.</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><br></div><hr id="zwchr" data-marker="__DIVIDER__"><div data-marker="__HEADERS__"><b>From: </b>"Gavin Abo" <gsabo@crimson.ua.edu><br><b>To: </b>"A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at><br><b>Sent: </b>Tuesday, March 1, 2016 2:41:08 PM<br><b>Subject: </b>Re: [Wien] HF error<br></div><div><br></div><div data-marker="__QUOTED_TEXT__"><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" target="_blank" data-mce-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"><div style="font-family: arial, helvetica, sans-serif; font-size: 14pt; color: #000000;" data-mce-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> </span></div><div><br></div><hr id="zwchr"><div><b>From: </b><a class="moz-txt-link-abbreviated" href="mailto:tran@theochem.tuwien.ac.at" target="_blank" data-mce-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" target="_blank" data-mce-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>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" target="_blank" data-mce-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><br>_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br></div></div></body></html>