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
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
