[Pw_forum] Doubt in computation time

vega lew quantumdft at gmail.com
Mon Aug 17 11:50:38 CEST 2009


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
>
> ------------------------------
> Love Cricket? Check out live scores, photos, video highlights and more. Click
> here <http://in.rd.yahoo.com/tagline_cricket_2/*http://cricket.yahoo.com>.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
==================================================================================
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
******************************************************************************************************************
Email: vegalew at gmail.com
Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing,
Jiangsu, China
******************************************************************************************************************
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090817/9d2c2164/attachment.html>


More information about the users mailing list