[Wien] [SPAM?] RE: total energy converting

[Arin]

I have a question about the unit.
Just for example, after a calculation, we get the :ENE=-100 Ry, and :FER=0.1Ry,
if we convert them to ev, I noticed the fermi energy is always 0 ev in
wien2k,
so is correct to get the the total energy in ev just by multiplying it by
13.6? and the energy in different calculations are comparable?
Thanks.



2006/9/4, Rashid Ahmed <rasofi at hotmail.com>:
>
>   1.  your results indicate for total energy that value of energy
> calculated is four times than given   energy per formula. so if you divide
> it by 4, you can get energy close to the given value of this compound.
>
> 2.  secondly to get accurate value of energy, you have to use volume
> optimization programm as given in userguide 3.11.6.
>
>
>
>
>
> ------------------------------
> From:  *youcef bouhadda <bouhadda at yahoo.com>*
> Reply-To:  *A Mailing list for WIEN2k users <
> wien at zeus.theochem.tuwien.ac.at>*
> To:  *wien at zeus.theochem.tuwien.ac.at*
> Subject:  *[Wien] total energy converting*
> Date:  *Mon, 4 Sep 2006 04:01:15 -0700 (PDT)*
>
>
>
> Dear Wien-users
>    I have used the Wien2k to determine the total enrgy of LiBH4 (Pnma 62),
> the result are:
>    SUBSTANCE: libh4
>
>           LATTICE                      = P
>    :POT  : POTENTIAL OPTION   13
>    :LAT  : LATTICE CONSTANTS= 13.56635  8.38472 12.85581    1.571    1.571
> 1.571
>    :VOL  : UNIT CELL VOLUME =    1462.34875
>           MODE OF CALCULATION
> IS       = RELA
>           NON-SPINPOLARIZED CALCULATION
>    :ENE  : ********** TOTAL ENERGY IN Ry =         -277.816883
>    The calculation was ok. In litterateur, I have found 333.816 ev per
> formula unit so I tried to convert my energy in ev per formula unit
>    277.816883 Ry*13.6056= 3779,8653833448 ev in unit cell
>    And I have 24 atom in unit cell  (4 LiBH4) so (if I am
> right?!)
>    Energy = 944,9663458362 ev. Is the calculated result right ?(I believe
> that i have missing something )
>    Thank you very much
>
>  ------------------------------
> Stay in the know. Pulse on the new Yahoo.com <http://yahoo.com/>. Check it
> out. <http://us.rd.yahoo.com/evt=42974/*http://www.yahoo.com/preview>
>
>  >_______________________________________________
> >Wien mailing list
> >Wien at zeus.theochem.tuwien.ac.at
> >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20060905/6dc48de4/attachment.html