[Wien] 1) ENE warning during SCF loop for core-hole calculation and 2) temperature effects

[Peter Blaha]

The "WARNING" for charge cells is no problem at all. It is just a "reminder", in case you later on
continue calculations without core hole, but forget to "uncharge" the background.

Temperature effects: for sure lattice expansion should be considered.
Secondly, for such high temperatures and a metal/semimetal TEMP broadening could be considered
during scf.
And of course their is a phonon contribution/effect, but this is probably difficult to obtain.

Am 20.09.2013 11:22, schrieb van der Veen, Renske:
> Dear WIEN2k users,
>
> With the aim of calculating the ELNES spectrum of graphite, I am running SCF calculations with a core-hole inside a 3x3x1 supercell. I adopt the excited-atom approach for
> the core-hole, i.e. I remove one electron from the 1s orbital of the first atom in the list of inequivalent supercell atoms (.inc file), and I add it as a smeared-out
> background charge (+1.0) in the .inm file.
>
> I have some questions in order to reassure myself that I am on the right track:
>
> ****
>
> (1) I noticed that during SCF loop, there is a WARNING written about the total energy ENE:
>
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -2705.52776014
>
> In addition to a warning about the charging of the cell:
>
> :WARN  :        CHARGED CELL with   1.000
>
> I assume this is due to the addition of the core-hole. Is it safe to "ignore" this warning? It seems to me that the total energy value is very large… (negatively)
>
> I also noticed that the first two iterations of the SCF loop display 0 values for the ETEST and CTEST parameters in the STDOUT file. On the 3rd iteration, the two
> parameters get sensible values. The full convergence (0.0001 cc) is reached after 18 iterations. What is the reason for the initial 0 values for ETEST and CTEST?
>
> ****
>
> (2) I was wondering: is it possible to include temperature effects in the ELNES calculation? E.g. Comparing the simulated graphite ELNES spectrum at 300 K with the one at
> 1000 K. Except for the obvious thermal expansion of the lattice (which I could estimate from the thermal expansion coefficients), I am wondering about the effect of
> disordering of the atom positions on the spectrum.
>
> Thanks in advance for your help!
>
> Best regards,
> Renske
>
> P.S. I am using version WIEN2k_13.1 (Release 17/6/2013) compiled with ifort.
>
> --
>
> Dr. Renske M. van der Veen
> Deutsches Elektronen Synchrotron (DESY)
> Notkestraße 85, 22607 Hamburg
> and
> Max Planck Institute for Biophysical Chemistry
> Am Faßberg 11, 37077 Göttingen
> Germany
>
> Tel (work): 0551 201 1265
> Tel (mobile): 0176 315 05894
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------