<html><head></head><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:16px"><div dir="ltr" id="yui_3_16_0_ym18_1_1459204099147_13667"><dt id="yui_3_16_0_ym18_1_1459204099147_13932" style="color: rgb(0, 0, 0); font-family: 'Times New Roman'; font-size: medium; 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;"><b id="yui_3_16_0_ym18_1_1459204099147_13931">From UG (</b>Chapter 12<span class="Apple-converted-space"> )<br></span></dt></div><div dir="ltr" id="yui_3_16_0_ym18_1_1459204099147_13667"><dt id="yui_3_16_0_ym18_1_1459204099147_13932" style="color: rgb(0, 0, 0); font-family: 'Times New Roman'; font-size: medium; 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;"><b id="yui_3_16_0_ym18_1_1459204099147_13931">: "NO ENERGY LIMITS FOUND IN SELECT":</b></dt><dd id="yui_3_16_0_ym18_1_1459204099147_13917" style="color: rgb(0, 0, 0); font-family: 'Times New Roman'; font-size: medium; 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;">This indicates that E<sub>top</sub><span id="yui_3_16_0_ym18_1_1459204099147_14054" class="Apple-converted-space"> </span>or E<sub>bottom</sub><span class="Apple-converted-space"> </span>could not be found for some u<sub>l</sub>(r,E<sub>l</sub>). Check your input if it happens in the zeroth iteration. Later, (usually in the second to sixth iteration) it may indicate that in your SCF cycle something went wrong and you are using a crazy potential. Usually it means that mixing of the charge densities was diverging and large charge fluctuations occured. Check previous charges for being physically reasonable (grep for labels :NTOxx :CTOxx :DIS :NEC01). Usually this happens when your input is not ok, or for very ill conditioned problems (very rare), or more likely, when "Ghostbands" appeared (or some states were missing) because of bad energy parameters in<span class="Apple-converted-space"> </span><tt id="yui_3_16_0_ym18_1_1459204099147_14052"><b id="yui_3_16_0_ym18_1_1459204099147_14051">case.in1</b></tt>. You will probably have to delete<tt><b>case.broy*</b></tt><span class="Apple-converted-space"> </span>and<span class="Apple-converted-space"> </span><tt><b>case.scf</b></tt>, rerun<span class="Apple-converted-space"> </span><tt><b>x dstart</b></tt><span class="Apple-converted-space"> </span>and then change some calculational parameters. These could be: fixing some energy parameter (modify both,<span class="Apple-converted-space"> </span><tt><b>case.in1</b></tt><span class="Apple-converted-space"> </span>and<span class="Apple-converted-space"> </span><tt><b>case.in1_orig</b></tt><span class="Apple-converted-space"> </span>or try the -in1orig switch if you have used -in1new); switch to a broadening method (TEMP with eg. 0.010 mRy); or increase the k-mesh (magnetic metals); or reduce the mixing parameter in<tt><b>case.inm</b></tt><span class="Apple-converted-space"> </span>slightly (eg. to 0.1). In very difficult (magnetic) cases a PRATT mixing with eg. 0.01 mixing might be helpful at the beginning of the scf cycle (but later switch to MSEC1 again) !</dd></div><div> </div><div id="yui_3_16_0_ym18_1_1459204099147_13806" class="signature"><div id="yui_3_16_0_1_1453821081256_6989"><i>******************************************************<br><span style="background-color:rgb(112, 172, 237);"><b>Nacir GUECHI</b></span><br></i></div><div id="yui_3_16_0_1_1453821081256_6985"><i>Docteur en Physique du solide.</i></div><div id="yui_3_16_0_1_1453821081256_6981"><i id="yui_3_16_0_ym18_1_1459204099147_13808">Enseignant-Chercheur à l'université du <a rel="nofollow" target="_blank" href="http://www.univ-medea.dz/fr/">Dr. Yahia FARES de Médéa</a>, Algeria (<cite class="_Rm">www.<b>univ-media</b>.dz</cite>).</i></div><div id="yui_3_16_0_1_1453821081256_6975"><i>Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)</i></div><div id="yui_3_16_0_1_1453821081256_7000"><i id="yui_3_16_0_ym18_1_1459204099147_13805"><a rel="nofollow" id="yui_3_16_0_1_1453821081256_6999" target="_blank" href="http://laboratoires.univ-setif.dz/L.E.S.I.M.S/">http://laboratoires.univ-setif.dz/L.E.S.I.M.S/</a></i></div></div> <div class="qtdSeparateBR"><br><br></div><div style="display: block;" class="yahoo_quoted"> <div style="font-family: times new roman, new york, times, 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"> Le Lundi 28 mars 2016 6h07, bhat tahir <bhattahir682@gmail.com> a écrit :<br></font></div> <br><br> <div class="y_msg_container"><div id="yiv1674159012"><div dir="ltr">dear sir,<br>
when i tried to calculate the c/a ratio at constant vol.there seems an error<br>
no energy limits found for atom?? 1? L= 1?????????????????????????<br>
?'SELECT' - E-bottom?? -3.72923?? E-top -200.00000?<br>
</div>
</div><br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br><br><br></div> </div> </div> </div></div></body></html>