[Wien] QTL-B WARNING

Dima Vingurt dimavingurt at gmail.com
Thu Jan 7 10:39:10 CET 2010


Dear users of Wien2k,
We are calculating CO adsorption atop (110) surface of In2O3 with the
supercell including Slab of In2O3  and vacuum space..
My RMT parameter for C and O atom is 1.0 a.u, and for In2O3 atoms is 1.75
a.u.
Rkmax parameter is 2.85.
number of k-point (4 3 2)
when we move CO molecule farther then 2.5A from the surface , we are getting
Warning when I do Analysis of the SCF file I see:

*--- ENE -----------
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -383921.554537
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -383921.563957
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -383921.564871
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -383921.566475
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -383921.563608
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -383921.562321
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -383921.561349
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -383921.562007
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -383921.561929
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -383921.561690
--- WARN -----------
:WARN : QTL-B value eq.   5.07  in Band of energy  -0.32235   ATOM=   81   L=  0
:WARN : You should change the E-parameter in case.in1 or use -in1new switch
:WARN : QTL-B value eq.   5.07  in Band of energy  -0.32394   ATOM=   81   L=  0
:WARN : You should change the E-parameter in case.in1 or use -in1new switch
:WARN : QTL-B value eq.   5.07  in Band of energy  -0.32415   ATOM=   81   L=  0
:WARN : You should change the E-parameter in case.in1 or use -in1new switch
:WARN : QTL-B value eq.   5.07  in Band of energy  -0.32425   ATOM=   81   L=  0
:WARN : You should change the E-parameter in case.in1 or use -in1new switch
:WARN : QTL-B value eq.   5.02  in Band of energy  -0.32418   ATOM=   81   L=  0
:WARN : You should change the E-parameter in case.in1 or use -in1new switch "*


We tried to change the E-parameter in case.in1, and switched -in1new,
but still got the same Warning.
May be somebody has an experience and may advise something. The
version that I'm running is
WIEN2k_09.1 (Release 5/2/2009)
Thanks in advance
Dina.
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