[Pw_forum] single atom calculations

[Masoud Nahali]

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
>
>
>
>
>
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