[QE-users] Reagarding LAYERS

Sai vishnu vsai9409 at gmail.com
Fri Oct 2 19:18:00 CEST 2020


Dear QE users,
    How can I create a monolayer, bilayer for structures like Ga2O3
(gallium oxide).
Can anyone help.

This is my unit cell file :

&CONTROL
    pseudo_dir = "C:\Users\vishnu\.burai\.pseudopot"
/

&SYSTEM
    a     =  1.24524e+01
    b     =  3.08297e+00
    c     =  5.87615e+00
    cosac = -2.36567e-01
    ibrav = -12
    nat   = 20
    ntyp  = 2
/

ATOMIC_SPECIES
Ga     69.72300  Ga.pbe-n-van.UPF
O      15.99940  O.pbe-rrkjus.UPF

ATOMIC_POSITIONS {angstrom}
Ga      1.535998   1.541484   1.793210
Ga      3.300162   0.000000   3.916159
Ga      0.014433   0.000000   4.537584
Ga      4.821727   1.541484   1.171785
Ga      7.762221   0.000000   1.793210
Ga      9.526385   1.541484   3.916159
Ga      6.240656   1.541484   4.537584
Ga     11.047950   0.000000   1.171785
O       5.818592   0.000000   1.464402
O      -0.982432   1.541484   4.244968
O       1.377315   0.000000   3.221763
O       3.458844   1.541484   2.487606
O       2.951599   1.541484   5.087316
O       1.884561   0.000000   0.622053
O      12.044815   1.541484   1.464402
O       5.243791   0.000000   4.244968
O       7.603538   1.541484   3.221763
O       9.685067   0.000000   2.487606
O       9.177822   0.000000   5.087316
O       8.110784   1.541484   0.622053



Thanking you
Vishnu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201002/47e3bf36/attachment.html>


More information about the users mailing list