<div dir="ltr">To strengthen Peter's statement slightly, NEVER use -in1new with MSR1a. This is almost guaranteed to fail badly.</div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Nov 14, 2017 at 2:59 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">As mentioned in the UG -in1new is potentially unsave. If problems<br>
occur with -in1new, switch back by using -in1orig<br>
<br>
Most likely the problem comes because in the Ba atom the semicore Ba 5p<br>
state is rather high in energy and comes close to the E-parameter for Ba<br>
6p. The 2 lines for the l=1 state are very suspicious.<br>
<br>
I suggest to set<br>
1 0.524 0.000 CONT 1<br>
1 -1.272 0.001 CONT 1<br>
<br>
which means: for the low 5p state we "search for the resonance", while<br>
the 6p is set to a rather high energy. The free Ba atom does not have<br>
6p states occupied anyway (one could even remove this line).<br>
<br>
<br>
On 11/14/2017 12:58 AM, chin Sabsu wrote:<br>
> Dear Sir,<br>
> I faced QTL-B error and I changed Ef in case.in1 to -0.5 but it<br>
> automatically restored to the original value after a couple of cycles.<br>
><br>
> Please suggest me what should I change so that the qtlb error do not<br>
> occur. I also used in1new 2 and the scf went more than 70 cycles and I<br>
> again saw QTLb error.<br>
><br>
> case.in1<br>
><br>
> WFFIL EF=-.14804804753333330523 (WFFIL, WFPRI, ENFIL, SUPWF)<br>
> 9.70 10 4 ELPA pxq hm (R-MT*K-MAX,MAX L IN<br>
> WF,V-NMT,lib,gridshape,hm/lm)<br>
> -.3510666336 4 0 global e-param with N other choices, napw<br>
> 0 -0.194 0.000 CONT 1<br>
> 0 -2.432 0.000 CONT 1<br>
> 1 -0.524 0.000 CONT 1<br>
> 1 -1.272 0.000 CONT 1<br>
> K-VECTORS FROM UNIT:4 -9.0 1.5 12 emin / de (emax=Ef+de) /<br>
> nband<br>
><br>
> case.scf2<br>
><br>
> :WARN : QTL-B value eq. 4.29 in Band of energy -1.27242 ATOM= 1<br>
> L= 1<br>
> :WARN : You should change the E-parameter for this atom and L-value in<br>
> case.in1 (or try the -in1new switch)<br>
><br>
><br>
> :WARN : QTL-B value eq. 52.40 in Band of energy -0.77341 ATOM= 1<br>
> L= 1<br>
> :WARN : You should change the E-parameter for this atom and L-value in<br>
> case.in1 (or try the -in1new switch)<br>
><br>
><br>
> A solution is mentioned here [1, 2] but I could not understand how to<br>
> use it.<br>
><br>
> [1]<br>
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><br>
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><br>
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><br>
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> In Ref 1 it is recommended to use a small rmt for Ba that I do not want<br>
> to use as I am using the same parameters as reported 1n paper.<br>
> In ref, it is reported to remove the last line of the corresponding L<br>
> (here it might be 1 -1.272 0.000 CONT 1. Is it?) I removed it and<br>
> changed 4 to 3 in the third line but still qtlb error occurring.<br>
><br>
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><br>
><br>
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<br>
--<br>
<br>
P.Blaha<br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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