[Wien] (no subject)

[Laurence Marks]

Hmmm, not sure I can remember exactly what ESUM, EKIN are.

One general comment about the Wien case.output* files compared to the
simpler log files case.scf*, the later end up being collated into case.scf.
These files tend to have in them material which was at one time useful for
something, often checking or debugging. Sometimes some cleaning of those
files takes place, often not and material in them may be 1, 5 or 10 years
old. To track down what everything not obvious means one has to go and look
at the Fortran code -- and even the authors may not remember (I don't
always, it's called grey hair).

N.B., Caveat, I am not responsible for all of them, but will take blame for
case.outputm.

On Fri, Sep 4, 2015 at 12:13 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> On page 73 in the UG, it is outputM (with a capital M).  This is
> different from the outputm (with a lower case m) in your email.
>
> Like bcc Cr, you should not use min_lapw on the TiC usersguide example
> as it has "fixed" atomic positions at (0,0,0) and (0.5,0.5,0.5) [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg00864.html
> ].  min_lapw is for structures with "free" atomic positions like O
> (x,x,0) in the TiO2 example [
>
> http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/WIEN2k-getting_started.pdf
> (slide 5) ].
>
> Prof. L. Marks can probably better answer your mixer questions (about
> ESX, EKIN, ... ).
>
> EKIN is likely a kinetic energy and ESUM is likely a sum of energies.  I
> don't know what ESX stands for.
>
> I think the two numbers next to OCC are probably because one is for spin
> up and the other is for spin down.
>
> On 9/4/2015 8:38 AM, Dr. K. C. Bhamu wrote:
> > Dear Gavin Abo
> > I satisfied with your previous reply but just for query I have another
> > question.
> >
> > I checked TiC.outputm file as mentioned on page no 73 of UG for
> > grep......WARN.
> > its shows
> >
> > root at lenovopc:~/wien_work/excercise/TiC# grep :WARN TiC.outputm
> >
> >  :WARN : Iteration           13 occurs more than once in this scf file!!!
> >
> > Is it a sign of any problem?
> >
> > What is meaning of  ESX, EKIN, ESUM in this file (I can guess these
> > are some energies)? Why OCC is double printed like for Ti(J=1) OCC=
> > 2.0000000000E+00 2.0000000000E+00 ??
> >
> > I scratched mailing list and UG but did not find.
> >
> >  :WARN : Iteration           13 occurs more than once in this scf file!!!
> >  JATOM =            1   J =            1
> >   ESX  =  -7.1323412414E+02 OCC = 2.0000000000E+00  2.0000000000E+00
> >    ESUM,EKIN =   -767.695848954000 0.000000000000000E+000
> >  JATOM =            1   J =            2
> >   ESX  =  -7.6610929538E+01 OCC = 2.0000000000E+00  2.0000000000E+00
> >    ESUM,EKIN =   -1480.92997309200 0.000000000000000E+000
> >  JATOM =            1   J =            3
> >   ESX  =  -6.3548252810E+01 OCC = 2.0000000000E+00  2.0000000000E+00
> >    ESUM,EKIN =   -1557.54090263000 0.000000000000000E+000
> >  JATOM =            1   J =            4
> >   ESX  =  -1.2540010918E+02 OCC = 4.0000000000E+00  4.0000000000E+00
> >    ESUM,EKIN =   -1621.08915544000 0.000000000000000E+000
> >  JATOM =            2   J =            1
> >   ESX  =  -3.7471061572E+01 OCC = 2.0000000000E+00  2.0000000000E+00
> >    ESUM,EKIN =   -1746.48926462400 0.000000000000000E+000
> >    ESUM =   -1783.96032619600
> >  13. ITERATION
> >
> > Sincerely
> > Bhamu
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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