[Wien] qtlb erro of Ba
Laurence Marks
L-marks at northwestern.edu
Thu Nov 16 10:03:16 CET 2017
To strengthen Peter's statement slightly, NEVER use -in1new with MSR1a.
This is almost guaranteed to fail badly.
On Tue, Nov 14, 2017 at 2:59 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:
> As mentioned in the UG -in1new is potentially unsave. If problems
> occur with -in1new, switch back by using -in1orig
>
> Most likely the problem comes because in the Ba atom the semicore Ba 5p
> state is rather high in energy and comes close to the E-parameter for Ba
> 6p. The 2 lines for the l=1 state are very suspicious.
>
> I suggest to set
> 1 0.524 0.000 CONT 1
> 1 -1.272 0.001 CONT 1
>
> which means: for the low 5p state we "search for the resonance", while
> the 6p is set to a rather high energy. The free Ba atom does not have
> 6p states occupied anyway (one could even remove this line).
>
>
> On 11/14/2017 12:58 AM, chin Sabsu wrote:
> > Dear Sir,
> > 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.
> >
> > 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.
> >
> > case.in1
> >
> > WFFIL EF=-.14804804753333330523 (WFFIL, WFPRI, ENFIL, SUPWF)
> > 9.70 10 4 ELPA pxq hm (R-MT*K-MAX,MAX L IN
> > WF,V-NMT,lib,gridshape,hm/lm)
> > -.3510666336 4 0 global e-param with N other choices, napw
> > 0 -0.194 0.000 CONT 1
> > 0 -2.432 0.000 CONT 1
> > 1 -0.524 0.000 CONT 1
> > 1 -1.272 0.000 CONT 1
> > K-VECTORS FROM UNIT:4 -9.0 1.5 12 emin / de (emax=Ef+de) /
> > nband
> >
> > case.scf2
> >
> > :WARN : QTL-B value eq. 4.29 in Band of energy -1.27242 ATOM= 1
> > L= 1
> > :WARN : You should change the E-parameter for this atom and L-value in
> > case.in1 (or try the -in1new switch)
> >
> >
> > :WARN : QTL-B value eq. 52.40 in Band of energy -0.77341 ATOM= 1
> > L= 1
> > :WARN : You should change the E-parameter for this atom and L-value in
> > case.in1 (or try the -in1new switch)
> >
> >
> > A solution is mentioned here [1, 2] but I could not understand how to
> > use it.
> >
> > [1]
> > https://urldefense.proofpoint.com/v2/url?u=https-3A__www.
> mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_
> msg09819.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
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> XlXKSSIigXp4s&e=
> > <https://urldefense.proofpoint.com/v2/url?u=https-
> 3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.
> ac.at_msg09819.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNX
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> XlXKSSIigXp4s&e= >
> > [2] https://urldefense.proofpoint.com/v2/url?u=http-3A__susi.
> theochem.tuwien.ac.at_reg-5Fuser_faq_qtlb.html&d=DwICAg&c=
> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
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> g_0E2Mx5DNQXyQu3B9O4uY4&e=
> > <https://urldefense.proofpoint.com/v2/url?u=http-
> 3A__susi.theochem.tuwien.ac.at_reg-5Fuser_faq_qtlb.html&d=DwICAg&c=
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> g_0E2Mx5DNQXyQu3B9O4uY4&e= >
> >
> > <https://urldefense.proofpoint.com/v2/url?u=http-
> 3A__susi.theochem.tuwien.ac.at_reg-5Fuser_faq_qtlb.html&d=DwICAg&c=
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> g_0E2Mx5DNQXyQu3B9O4uY4&e= >
> >
> > <https://urldefense.proofpoint.com/v2/url?u=http-
> 3A__susi.theochem.tuwien.ac.at_reg-5Fuser_faq_qtlb.html&d=DwICAg&c=
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> >
> > <https://urldefense.proofpoint.com/v2/url?u=http-
> 3A__susi.theochem.tuwien.ac.at_reg-5Fuser_faq_qtlb.html&d=DwICAg&c=
> yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_
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> g_0E2Mx5DNQXyQu3B9O4uY4&e= >
> > 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.
> > 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.
> >
> > <https://urldefense.proofpoint.com/v2/url?u=http-
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> >
> >
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>
> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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