[Wien] (no subject)

[Gavin Abo]

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