[Pw_forum] problem in making monoclinic supercell
mohnish pandey
mohnish.iitk at gmail.com
Sun Dec 27 14:57:33 CET 2009
Dear PWSCF users,
I am using PWSCF for BaTiO3 thin films calculation, I just wanted to
visualize the (110) surface of the same by xcrysden. I am pasting the input
PWSCF file for the same, the problem is my system is monoclinic but xcrysden
is showing it to be cubic, may be I am doing some mistake. Please anybody
help me out to fix the problem. The calcualtin is for one layer.
Sincere thanks in advance,
Mohnish
&control
calculation = 'relax'
prefix='BaTiO3'
outdir='/home/rajpala/Desktop/BaTiO3'
pseudo_dir="/home/rajpala/Desktop/BaTiO3"
/
&system
ibrav=12,a =5.629,b=4.875,c=20,celldm(4)=0.577344716 ,nat=5, ntyp= 3,
ecutwfc =
30,ecutrho=240,occupations='smearing',degauss=0.01,smearing='gaussian'
/
&electrons
diagonalization='david'
mixing_mode = 'local-TF'
mixing_beta = 0.7
conv_thr = 1.0d-6
/
&IONS
ion_dynamics='bfgs'
trust_radius_min=1.D-4
/
ATOMIC_SPECIES
Ba 137.327 Ba.pbe-nsp-van.UPF
Ti 47.867 Ti.pbe-sp-van_ak.UPF
O 15.999 O.pbe-van_ak.UPF
ATOMIC_POSITIONS (crystal)
Ba 0.5 0.5 0.070375
Ti 0.25 0.0 0.070375
O 0.0 0.0 0.0
O 0.5 0.0 0.0
O 0.0 0.5 0.070375
K_POINTS (automatic)
5 5 1 0 0 0
--
Mohnish Pandey
Y6262,4th Year Undergraduate,
Department of Chemical Engineering,
IIT KANPUR
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