[Wien] qtlb erro of Ba

chin Sabsu chinsabsu at yahoo.in
Tue Nov 14 00:58:28 CET 2017


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://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09819.html
[2] http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html


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. 

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