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
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