Dear PWSCF users, I have been trying to calculate the band structure of bulk Cu. I tried two different kind of unit cells, 2 atoms tetragonal and 1 atom rhombohedron. In case of tetragonal cell, i get the right band structure, but in the case of rhombohedron, d bands of Cu are not at the right place. I believe that these calculations should not depend on the choice of unit cell. I would appreiate if someone could tell me what am I doing wrong? Attached is the band-structure file I get for rhombohedron unit cell and my input file is as follows-
&system ibrav=0 celldm(1)=6.73 nat= 1, ntyp= 1, ecutwfc =50.0, occupations= 'smearing', smearing='gaussian', degauss=0.01 / &electrons conv_thr = 1.0e-8 mixing_beta=0.7 / ATOMIC_SPECIES Cu 63.55 Cu.pbe-paw_kj.UPF ATOMIC_POSITIONS Cu 0.0 0.0 0.0 K_POINTS (automatic) 4 4 4 0 0 0 CELL_PARAMETERS 0.5 -0.5 0.0 0.5 0.5 0.0 0.5 0.0 0.5 # complex bands of cu along the 001 direction K_perp=0 cat > cu.cond.in << EOF &inputcond outdir='$TMP_DIR/' prefixl='cu' band_file ='bands.cu' ikind=0 energy0=10.d0 denergy=-0.04d0 ewind=3.d0 epsproj=1.d-6 / 1 0.0 0.0 1.0 500 EOF Regards, Manoj Srivastava Graduate Student University of Florida Gainesville, USA.