<html><head></head><body><div style="color:#000; background-color:#fff; font-family:標楷體, dfkai-sb;font-size:16px"><div id="yui_3_16_0_ym19_1_1510609882441_4402" dir="ltr">Dear Sir,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510609882441_4506">I faced QTL-B error and I changed Ef in case.in1 to -0.5 but it automatically restored to the original value after a couple of cycles.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510609882441_4508"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510609882441_4504">Please suggest me what should I change so that the qtlb error do not occur. I also used in1new 2 and the scf went more than 70 cycles and I again saw QTLb error. <br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510609882441_4976"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510609882441_4977">case.in1</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510609882441_4978"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510609882441_4992">WFFIL EF=-.14804804753333330523 (WFFIL, WFPRI, ENFIL, SUPWF) <br id="yui_3_16_0_ym19_1_1510609882441_5000"> 9.70 10 4 ELPA pxq hm (R-MT*K-MAX,MAX L IN WF,V-NMT,lib,gridshape,hm/lm)<br id="yui_3_16_0_ym19_1_1510609882441_5001"> -.3510666336 4 0 global e-param with N other choices, napw <br id="yui_3_16_0_ym19_1_1510609882441_5002"> 0 -0.194 0.000 CONT 1 <br id="yui_3_16_0_ym19_1_1510609882441_5003"> 0 -2.432 0.000 CONT 1 <br id="yui_3_16_0_ym19_1_1510609882441_5004"> 1 -0.524 0.000 CONT 1 <br id="yui_3_16_0_ym19_1_1510609882441_5005"> 1 -1.272 0.000 CONT 1 <br id="yui_3_16_0_ym19_1_1510609882441_5006">K-VECTORS FROM UNIT:4 -9.0 1.5 12 emin / de (emax=Ef+de) / nband</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510609882441_5007"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510609882441_5009">case.scf2<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510609882441_5094"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510609882441_4481">:WARN : QTL-B value eq. 4.29 in Band of energy -1.27242 ATOM= 1 L= 1<br id="yui_3_16_0_ym19_1_1510609882441_4438">:WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch)<br id="yui_3_16_0_ym19_1_1510609882441_4439"><br id="yui_3_16_0_ym19_1_1510609882441_4440"><br id="yui_3_16_0_ym19_1_1510609882441_4441">:WARN : QTL-B value eq. 52.40 in Band of energy -0.77341 ATOM= 1 L= 1<br id="yui_3_16_0_ym19_1_1510609882441_4442">:WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch)<br id="yui_3_16_0_ym19_1_1510609882441_4443"><br id="yui_3_16_0_ym19_1_1510609882441_4444"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510609882441_4589">A solution is mentioned here [1, 2] but I could not understand how to use it.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510609882441_4590"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510609882441_4596">[1] <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09819.html" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09819.html&source=gmail&ust=1510703484850000&usg=AFQjCNGPLevV1WIGFc_VseqlpwU9L1cb9Q" id="yui_3_16_0_ym19_1_1510609882441_4622">https://www.mail-archive.com/<wbr id="yui_3_16_0_ym19_1_1510609882441_4623">wien@zeus.theochem.tuwien.ac.<wbr id="yui_3_16_0_ym19_1_1510609882441_4624">at/msg09819.html</a><br id="yui_3_16_0_ym19_1_1510609882441_4625"><a href="http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html&source=gmail&ust=1510703484850000&usg=AFQjCNFO-m8ts1ARYzzFRb3X1Pwe4GoKmw" id="yui_3_16_0_ym19_1_1510609882441_4626">[2] http://susi.theochem.tuwien.<wbr id="yui_3_16_0_ym19_1_1510609882441_4627">ac.at/reg_user/faq/qtlb.html</a></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510609882441_4878"><a href="http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html&source=gmail&ust=1510703484850000&usg=AFQjCNFO-m8ts1ARYzzFRb3X1Pwe4GoKmw" id="yui_3_16_0_ym19_1_1510609882441_4626"><br></a></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510609882441_4754"><a href="http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html&source=gmail&ust=1510703484850000&usg=AFQjCNFO-m8ts1ARYzzFRb3X1Pwe4GoKmw" id="yui_3_16_0_ym19_1_1510609882441_4626"><br></a></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510609882441_4755"><a href="http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html&source=gmail&ust=1510703484850000&usg=AFQjCNFO-m8ts1ARYzzFRb3X1Pwe4GoKmw" id="yui_3_16_0_ym19_1_1510609882441_4626"><br></a></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510609882441_4756">In Ref 1 it is recommended to use a small rmt for Ba that I do not want to use as I am using the same parameters as reported 1n paper.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510609882441_4906">In ref, it is reported to remove the last line of the corresponding L (here it might be 1 -1.272 0.000 CONT 1. Is it?) I removed it and changed 4 to 3 in the third line but still qtlb error occurring. <br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510609882441_4934"><a href="http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html&source=gmail&ust=1510703484850000&usg=AFQjCNFO-m8ts1ARYzzFRb3X1Pwe4GoKmw" id="yui_3_16_0_ym19_1_1510609882441_4626"><br></a></div></div></body></html>