Hello Everyone
I have calculated the ground state energy of Sodium Atom. The final result
is -92.3063689424Ry. I have use below input file. Is it correct?
&control
calculation='relax',
verbosity='high'
prefix='sodiumrelax'
outdir='/home/quantumespresso/Downloads/graphene/adsorption'
pseudo_dir =
'/home/quantumespresso/Downloads/graphene/pseudopotentials',
tprnfor=.true.
forc_conv_thr=1.0d-3
tstress=.true.
etot_conv_thr=1.0d-4
/
&SYSTEM
ibrav=3
celldm(1)=8.906
nat=1
ntyp=1
ecutwfc=35
occupations='smearing'
smearing='mv'
nbnd =12
degauss=0.002
/
&ELECTRONS
electron_maxstep = 100
mixing_beta=0.6
conv_thr = 1.0D-8
/
&ions
/
ATOMIC_SPECIES
Na 23.0 Na.pbe-spn-rrkjus_psl.0.2.UPF
ATOMIC_POSITIONS (angstrom)
Na 0.000000000 0.000000000 0.0000000
K_POINTS {automatic}
8 8 1 0 0 0
With Best Regards
NIpesh Dulal
Kathmandu,Nepal
Trihbhuwan university
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