<div dir="ltr"><div><div><div><div><div>Hello everyone<br><br></div>i have performed scf calculation of Na adsorbed graphene for DOS but there came error after convergence achieved saying memory not allocate . We have here 8gb Ram Desktop for calculation. It occurs twice same way at last after convergence and stops. Here is the input file used<br><br> calculation='scf'    <br>    restart_mode='from_scratch'<br>    prefix='3by3_Nascf'<br>    outdir='/home/quantumespresso/Downloads/graphene/dos/sodium',<br>    pseudo_dir = '/home/quantumespresso/Downloads/graphene/pseudopotentials',<br>    tstress=.true.<br>    tprnfor=.true.<br>    verbosity='high'<br>    forc_conv_thr=1.0d-3<br>    etot_conv_thr=1.0d-4<br> /<br> &SYSTEM<br> ibrav=4<br> celldm(1)=13.95<br> celldm(3)=2.71<br> nat=19<br> ntyp=2<br> ecutwfc=45<br> ecutrho=450<br> occupations='smearing'<br> smearing='mv'<br> nspin=2<br> starting_magnetization(1)=0.9<br> degauss=0.02<br> vdw_corr='dft-d'<br> / <br>&ELECTRONS<br> diagonalization='david'<br> mixing_mode='plain'<br> electron_maxstep = 100<br> mixing_beta=0.3<br> conv_thr = 1.0D-8<br> /<br>ATOMIC_SPECIES<br> C 12.011 C.pbe-rrkjus.UPF<br> Na 23.00 Na.pbe-spn-rrkjus_psl.0.2.UPF<br><br>ATOMIC_POSITIONS (angstrom)<br>C -0.001050468  -0.005106456   0.010505236<br>C 1.228626523   0.708461366  -0.000311961<br>C 2.462137960  -0.007200877   0.001321498<br>C 3.694970951   0.708567746   0.000710929<br>C -1.228994206   2.127135573   0.012278586<br>C -0.001321672   2.842683350   0.011275203<br>C 1.228867930   2.128759165   0.000569374<br>C 2.461926704   2.844581186   0.001196413<br>C 4.925411786  -0.005251029   0.011169940<br>C 6.152844600   0.710232332   0.012186042<br>C 3.695251884   2.128693368  -0.000242681<br>C 4.925070676   2.842718927   0.010531069<br>C -2.459469509   4.257988358   0.012262082<br>C -1.229161892   4.969097899   0.012168417<br>C 0.001382001   4.258035443   0.011994499<br>C 1.231460961   4.972318087   0.011921277<br>C 2.461914337   4.261237050   0.012164531<br>C 3.692242406   4.972298975   0.012292937<br>Na 2.461525700   1.419367465   2.316006610<br><br>K_POINTS {automatic}<br>5 5 1 0 0 0<br><br></div>With Regards<br></div>Nipesh Dulal<br></div>Tribhuwan University<br></div>Kathmandu, Nepal<br></div>