[Wien] energy per unit cell

[shamik chakrabarti]

Dear Stefaan Sir,

                        Thank you for your response. Yes I have also
forgotten that I have done volume optimization of bcc Fe and fcc Ni some
days earlier....and the optimized volume actually corresponding to 1/2 of
bcc volume and 1/4 of fcc volume for the respective cases and hence energy
also corresponding to those reduced volumes. Sir thank you very much for
clearing my doubt.

with regards,

Shamik Chakrabarti

On Mon, May 3, 2010 at 7:28 PM, Stefaan Cottenier <
Stefaan.Cottenier at ugent.be> wrote:

>
> The total energy is always for as many atoms as there are positions lines
> in case.struct (and for the volume that is given under :VOL in case.scf, you
> will see this is 1/2 of the bcc cube). Hence, for your case the total energy
> is for 1 Li atom.
>
> Stefaan
>
>
> shamik chakrabarti wrote:
>
>> Dear Wien2k users,
>>
>>                                    I have a question regarding the total
>> energy per unit cell. I have calculated the total energy of bcc Li and it
>> comes out to be around 15 Ry. Now bcc Li contains two atoms / unit cell but
>> *in struct file there is only one atom* is shown after the input and the
>> atom is at (0,0,0). Another atom is generated by the bcc symmetry.
>>
>> In case of 20 atoms/unit cell calculation we have seen the struct file
>> contain 20 atoms (4 in equivalent atom). We conclude that the the total
>> energy is for all the 20 atoms shown in the struct file.
>>
>> In bcc Li as there is only one atom can be seen in the struct file...my
>> question is whether the energy 15 Ry corresponds to 1 Li atom or 2 Li
>> atom?.........Any response will be appreciated. Thanks in advance.
>>
>> With regards,
>>
>> --
>> Shamik Chakrabarti
>> Research Scholar
>> Dept. of Physics & Meteorology
>> Material Processing & Solid State Ionics Lab
>> IIT Kharagpur
>> Kharagpur 721302
>> INDIA
>>
>>
>> ------------------------------------------------------------------------
>>
>>
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>>
>
>
> --
> Stefaan Cottenier
> Center for Molecular Modeling (CMM)
> Ghent University
> Technologiepark 903 (2nd floor)
> BE-9052 Zwijnaarde
> Belgium
>
> http://molmod.Ugent.be
> email: Stefaan . Cottenier /at/ UGent . be
>
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>



-- 
Shamik Chakrabarti
Research Scholar
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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