<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px"><div id="yui_3_16_0_1_1437721906093_2826"><span></span></div><div id="yui_3_16_0_1_1437721906093_2827"><div id="yui_3_16_0_1_1437721906093_4751"> thank u sir,<br></div><div id="yui_3_16_0_1_1437721906093_4752">when i checked atomic positions</div><div id="yui_3_16_0_1_1437721906093_4753" dir="ltr">two atoms Fe- tetrahedral and Fe -octahedral sites are more, i deleted those two</div><div id="yui_3_16_0_1_1437721906093_5253" dir="ltr">and i selected zn_pbe_v1.uspp.F.UPF</div><div id="yui_3_16_0_1_1437721906093_5252" dir="ltr">when i tried to run the file</div><div id="yui_3_16_0_1_1437721906093_5251" dir="ltr">i got error</div><div id="yui_3_16_0_1_1437721906093_4759" dir="ltr"><br></div><div id="yui_3_16_0_1_1437721906093_5250" dir="ltr">Error in routine cdiaghg (348):<br class="">S matrix not positive definite<br class=""><br class=""><br class=""> stopping ...</div><div id="yui_3_16_0_1_1437721906093_5257" dir="ltr">i am herewith attaching input and output files.</div><div id="yui_3_16_0_1_1437721906093_6848" dir="ltr">please let me know how to overcome such problems</div><div id="yui_3_16_0_1_1437721906093_7830" dir="ltr"><br></div><div id="yui_3_16_0_1_1437721906093_7831" dir="ltr">sorry for inconvenience, i had one more question- when i tried to do LDA+U calculation with U(Fe)=4.5ev, U(Ni)=4ev</div><div id="yui_3_16_0_1_1437721906093_9794" dir="ltr">it says atomic wfcs are normalised for LDA+U</div><div id="yui_3_16_0_1_1437721906093_9795" dir="ltr">can i know wfcs available with espresso which are normalised for LDA+U calculation</div><div id="yui_3_16_0_1_1437721906093_9796" dir="ltr"><br></div><div id="yui_3_16_0_1_1437721906093_9797" dir="ltr">thank you</div><div id="yui_3_16_0_1_1437721906093_9798" dir="ltr"><br></div><div id="yui_3_16_0_1_1437721906093_9813" dir="ltr">with kind regards<br></div><div id="yui_3_16_0_1_1437721906093_7832" dir="ltr"><br></div></div><div id="yui_3_16_0_1_1437721906093_5256" class="signature"><div id="yiv2381838196yui_3_16_0_1_1437485913226_3460" class=""><div class="" id="yiv2381838196yui_3_16_0_1_1437485913226_3467"><font class="" id="yiv2381838196yui_3_16_0_1_1437485913226_3596" color="#ff007f" face="comic sans ms"><font class="" id="yui_3_16_0_1_1437721906093_10366" color="#c00000">Chaitanya</font> <font class="" id="yiv2381838196yui_3_16_0_1_1437485913226_3595" color="#0000ff">Varma</font> <font class="" id="yiv2381838196yui_3_16_0_1_1437485913226_3984" color="#7f003f">M</font></font></div> <div class="" id="yiv2381838196yui_3_16_0_1_1437485913226_3459"><div class="" id="yiv2381838196yui_3_16_0_1_1437485913226_3985">Assistant Professor</div><div class="" id="yiv2381838196yui_3_16_0_1_1437485913226_3986">Department of Physics</div><div class="" id="yiv2381838196yui_3_16_0_1_1437485913226_3987">GIT</div><div class="" id="yui_3_16_0_1_1437721906093_10365">GITAM University</div><div class="" id="yiv2381838196yui_3_16_0_1_1437485913226_3988"><div id="yui_3_16_0_1_1437721906093_10397">India</div><div dir="ltr"> </div></div></div></div></div> <br><div class="qtdSeparateBR"><br><br></div><div style="display: block;" class="yahoo_quoted"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div dir="ltr"> <font face="Arial" size="2"> On Tuesday, 21 July 2015 9:30 PM, Paolo Giannozzi <p.giannozzi@gmail.com> wrote:<br> </font> </div> <br><br> <div class="y_msg_container"><div id="yiv4579624705"><div><div dir="ltr"><br clear="none"><div class="yiv4579624705gmail_extra"><br clear="none"><div class="yiv4579624705gmail_quote">On Tue, Jul 21, 2015 at 3:46 PM, chaitanya varma <span dir="ltr"><<a rel="nofollow" shape="rect" ymailto="mailto:chvar81@yahoo.co.in" target="_blank" href="mailto:chvar81@yahoo.co.in">chvar81@yahoo.co.in</a>></span> wrote:<br clear="none"><br clear="none"><blockquote class="yiv4579624705gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex;"><div><div style="color:rgb(0,0,0);background-color:rgb(255,255,255);font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px;">Warning: card O 7.41521 7.41521 3.21396 ignored<br clear="none"><div dir="ltr"><span>Warning: card O 3.08792 3.08792 7.28917 ignored<br clear="none"></span></div></div></div></blockquote><div><br clear="none"></div><div>this may signal a serious error: you have listed more than "nat" atoms<br clear="none"> <br clear="none"></div><blockquote class="yiv4579624705gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex;"><div><div style="color:rgb(0,0,0);background-color:rgb(255,255,255);font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px;"><div dir="ltr"><span> Error in routine read_ncpp (3):<br clear="none"> pseudo file is empty or wrong<br clear="none"></span></div></div></div></blockquote><div><br clear="none"></div><div>the third pseudopotential has a problem: verify if<div class="yiv4579624705yqt1433308261" id="yiv4579624705yqtfd96008"><br clear="none"> <br clear="none"></div></div><blockquote class="yiv4579624705gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex;"><div><div style="color:rgb(0,0,0);background-color:rgb(255,255,255);font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px;"><div dir="ltr"><span><div class="yiv4579624705yqt1433308261" id="yiv4579624705yqtfd71289"> ZnT 65.38200 Zn.pbe-d-hgh.UPF </div><br clear="none"></span></div></div></div></blockquote><div><br clear="none"></div><div>contains what you expect<br clear="none"><br clear="none"></div><div>Paolo<span></span><br clear="none"></div></div><br clear="none">-- <br clear="none"><div class="yiv4579624705gmail_signature"><div dir="ltr"><div><div dir="ltr"><span><span><font color="#888888">Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br clear="none">
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br clear="none">
Phone <a href="" rel="nofollow" shape="rect">+39-0432-558216</a>, fax <a href="" rel="nofollow" shape="rect">+39-0432-558222</a></font></span></span></div></div></div></div><div class="yiv4579624705yqt1433308261" id="yiv4579624705yqtfd00473">
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