[Pw_forum] single atom calculations

Masoud Nahali masoudnahali at gmail.com
Tue Jul 15 00:21:15 CEST 2014


Dear Adib


please try to learn the following example about atomic oxygen and not bad
to apply it to other atoms and compare the result with your
general chemistry comprehension.



&control
    calculation='scf',
    restart_mode='restart',
    prefix='O',
    pseudo_dir = '../../pseudo/',
    outdir='../tmp/',
     /
 &system
    ibrav= 0, celldm(1)=2.75899995, nat= 1, ntyp= 1,
    ecutwfc = 40, ecutrho = 400, nspin=2, starting_magnetization=1,
    occupations='smearing', smearing='marzari-vanderbilt', degauss=0.001,
 /
 &electrons
    conv_thr = 1.0d-8,
    mixing_beta=0.3,
    electron_maxstep=200
 /
CELL_PARAMETERS
10.00000000 0.00000000 0.00000000
0.000000000 10.0000000 0.00000000
0.00000000 0.00000000 10.0000000
ATOMIC_SPECIES
O  15.9994  O.pbe-rrkjus.UPF
ATOMIC_POSITIONS {alat}
O        0.000000000   0.000000000   0.000000000
K_POINTS {gamma}





Best Wishes, m





----------------------------------------
Masoud Nahali
SUT
masoud.nahali at gmail.com
alum.sharif.edu/~m_nahali




On Tue, Jul 15, 2014 at 2:31 AM, Samin, Adib J. <samin.2 at buckeyemail.osu.edu
> wrote:

>   Dear Quantum Espresso users,
>
>
>  Is it possible to use Quantum Espresso to calculate the properties of a
> single atom from a certain element?
>
> It is my understanding that periodic boundary conditions need to be
> imposed.
>
> Would it be possible to create a sufficiently large unit cell containing a
> single atom of the desired element?
>
> Any clarifications on this issue would be greatly appreciated.
>
>
>  Thanks,
>
> Adib Samin
>
>
>     Adib Samin
>
> Graduate Fellow
>
> The Department of Aerospace and Mechanical Engineering
>
> The Ohio State University
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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