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:[email protected]] 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091228/8816d944/attachment.htm
