[Wien] (no subject)

[Dr. K. C. Bhamu]

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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