[Pw_forum] problem in making monoclinic supercell

[Yoshioka]

Hi, Mohnish,

 

You can not mix two ways for describing crystal. Either you can describe
symmetry in a,b,c,cosab,cosbc,cosac or you can set celldm(n) n=1.6,

 

Since you give a,b,c first, program will automatically expect cosab.. et
al., When program can not find it, it will think cosab. are zero. 

 

Yoshioka Makoto

 

Simulatio Company

Yokohama-shi, shi-yokohama

 

 

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of mohnish pandey
Sent: Sunday, December 27, 2009 10:58 PM
To: PWSCF Forum
Subject: [Pw_forum] problem in making monoclinic supercell

 

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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