<div dir="ltr"><div><div><div>Hello Everyone <br><br></div>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?<br><br> &control<br>    calculation='relax',<br>    verbosity='high'<br>    prefix='sodiumrelax'<br>    outdir='/home/quantumespresso/Downloads/graphene/adsorption'<br>    pseudo_dir = '/home/quantumespresso/Downloads/graphene/pseudopotentials',<br>    tprnfor=.true.<br>    forc_conv_thr=1.0d-3<br>    tstress=.true.<br>    etot_conv_thr=1.0d-4 <br>    <br>    <br> /<br> &SYSTEM<br> ibrav=3<br> celldm(1)=8.906<br> nat=1<br> ntyp=1<br> ecutwfc=35<br> occupations='smearing'<br> smearing='mv'<br> nbnd =12<br> degauss=0.002<br> /<br> &ELECTRONS<br> electron_maxstep = 100<br> mixing_beta=0.6<br> conv_thr = 1.0D-8<br> /<br> &ions<br> /<br> ATOMIC_SPECIES<br> Na 23.0 Na.pbe-spn-rrkjus_psl.0.2.UPF<br>ATOMIC_POSITIONS (angstrom)<br> Na 0.000000000 0.000000000 0.0000000<br> <br> K_POINTS {automatic}<br> 8 8 1 0 0 0<br><br><br></div>With Best Regards<br></div>NIpesh Dulal<br></div>