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@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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