Hii I am trying scf calculation for single boron atom and trying to fix lattice constant as boron standard lattice constant for tetragonal(or rhombohedral) lattice is 8.73 and c/a ratio is 0.576,but when i check E-V curve it shows straight line or similar pattern, can anyone tell wats wrong with my inputs these are
&control calculation='scf' pseudo_dir = '/home/metal/Desktop/espresso-5.0.2/pseudo/', outdir='/home/metal/tmp/' prefix='b' / &system ibrav= 4,celldm(1)=10 ,celldm(3)=5.7, nat= 1, ntyp= 1, ecutwfc =35.0,ecutrho=420, occupations='smearing', smearing='gaussian', degauss=0.02 / &electrons diagonalization='cg' conv_thr = 1.0e-8 mixing_beta = 0.7 / ATOMIC_SPECIES B 10.81 B.pz-n-rrkjus_psl.0.1.UPF ATOMIC_POSITIONS B 0.00 0.00 0.00 K_POINTS(automatic) 4 4 1 0 0 0 Anik shrivastava Senior Research Fellow Naval Materials Research Lab,DRDO Mumbai-400085 India
