Thank you so much dear Yoshioka for your help. I fixed the problem. Now everything is fine.
On Mon, Dec 28, 2009 at 9:05 AM, Yoshioka <yoshioka at simulatio.jp> wrote: > 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- 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/d74887eb/attachment-0001.htm
