[Pw_forum] Doubt in computation time

[vega lew]

you could perform a small test job. In the test job,  you could do two
single point energy calculations: one with absolute coordinates, the other
with fractional coordinates. For small system, the test would be finish in a
minute. then you could compare the wall time reported by the output files.

vega

On Mon, Aug 17, 2009 at 5:36 PM, Neel Singh <neelphysics at yahoo.in> wrote:

> HI 2 all,
>
> I have a doubt. Please help me, i will be very thankful to all of you. When
> we define our system in terms of atomic positions, we have four option like
> bohr, angstrom etc. I want to know weather the computational time will be
> less when we describe any crystal structure in option crystal (atomic
> positions {crystal}) as compared to angstrom/bohr(atomic positions
> {angstrom}) as the parameters nat (number of atoms) in &system will less in
> crystal option as compared to angstrom/bohr option.
>
> Thanks
>
> Neel Singh
> University of Delhi,
> India
>
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-- 
==================================================================================
Vega Lew ( weijia liu)
PH.D Candidate in Chemical Engineering
State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
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Email: vegalew at gmail.com
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