[Pw_forum] E-V Curve

[Anik Shrivastava]

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