Dear Mohnish, Look at the examples 1 and 5 from espresso*/examples/ directory for details of band structure calculations.
Regards, Madhura. > Dear PWSCF users, > > I have done geometry optimization for thin films of different systems. > Now I want to calculate the band structure of the compound. Can anybody > please give me a direction for the same. I am pasting a sample input file > for the geometry optimization for silver. > > Sincere Thanks in advance, > MOHNISH PANDEY > > &control > calculation = 'relax' > prefix='silver' > restart_mode='restart' > nstep=200, > outdir='/home/rajpala/Desktop/silver3hcp_7' > pseudo_dir="/home/rajpala/Desktop/silver3hcp_7" > / > &system > ibrav= 4, celldm(1) =9,celldm(3)=5.25099769,nat= 9, ntyp= 1, > ecutwfc = > 30,ecutrho=240,occupations='smearing',degauss=0.015,smearing='gaussian' > / > &electrons > diagonalization='david' > mixing_mode = 'local-TF' > mixing_beta = 0.7 > electron_maxstep=200 > conv_thr = 1.0d-6 > / > &IONS > ion_dynamics='bfgs' > trust_radius_min=1.D-4 > / > &CELL > cell_dynamics='bfgs' > / > ATOMIC_SPECIES > Ag 107.8682 Ag.pbe-d-rrkjus.UPF > ATOMIC_POSITIONS (crystal) > Ag 0.0 0.0 0.0 > Ag 0.33333333 0.66666666 0.0 > Ag 0.66666666 0.33333333 0.0 > Ag 0.33333333 1.0 0.088 > Ag 0.66666666 0.66666666 0.088 > Ag 0.0 0.33333333 0.088 > Ag 0.0 0.0 0.176 > Ag 0.33333333 0.66666666 0.176 > Ag 0.66666666 0.33333333 0.176 > K_POINTS (automatic) > 7 7 1 1 1 1 > > > -- > Mohnish Pandey > Y6927262,4th Year dual degree student, > Department of Chemical Engineering, > IIT KANPUR > 09235721300 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Madhura Marathe, PhD student, TSU, JNCASR, Bangalore. India. Phone No: +91-80-22082835
