Dear Mohnish How about modifying manually in part of "PRIMVEC" and "CONVVEC" in xcrysden file as a first aid? Sorry for not letting you know the exact solution.
Best Regards Haruhiko Dekura Ph.D. student ISIR, Osaka university. > 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 >