Hello everyone 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
calculation='scf' restart_mode='from_scratch' prefix='3by3_Nascf' outdir='/home/quantumespresso/Downloads/graphene/dos/sodium', pseudo_dir = '/home/quantumespresso/Downloads/graphene/pseudopotentials', tstress=.true. tprnfor=.true. verbosity='high' forc_conv_thr=1.0d-3 etot_conv_thr=1.0d-4 / &SYSTEM ibrav=4 celldm(1)=13.95 celldm(3)=2.71 nat=19 ntyp=2 ecutwfc=45 ecutrho=450 occupations='smearing' smearing='mv' nspin=2 starting_magnetization(1)=0.9 degauss=0.02 vdw_corr='dft-d' / &ELECTRONS diagonalization='david' mixing_mode='plain' electron_maxstep = 100 mixing_beta=0.3 conv_thr = 1.0D-8 / ATOMIC_SPECIES C 12.011 C.pbe-rrkjus.UPF Na 23.00 Na.pbe-spn-rrkjus_psl.0.2.UPF ATOMIC_POSITIONS (angstrom) C -0.001050468 -0.005106456 0.010505236 C 1.228626523 0.708461366 -0.000311961 C 2.462137960 -0.007200877 0.001321498 C 3.694970951 0.708567746 0.000710929 C -1.228994206 2.127135573 0.012278586 C -0.001321672 2.842683350 0.011275203 C 1.228867930 2.128759165 0.000569374 C 2.461926704 2.844581186 0.001196413 C 4.925411786 -0.005251029 0.011169940 C 6.152844600 0.710232332 0.012186042 C 3.695251884 2.128693368 -0.000242681 C 4.925070676 2.842718927 0.010531069 C -2.459469509 4.257988358 0.012262082 C -1.229161892 4.969097899 0.012168417 C 0.001382001 4.258035443 0.011994499 C 1.231460961 4.972318087 0.011921277 C 2.461914337 4.261237050 0.012164531 C 3.692242406 4.972298975 0.012292937 Na 2.461525700 1.419367465 2.316006610 K_POINTS {automatic} 5 5 1 0 0 0 With Regards Nipesh Dulal Tribhuwan University Kathmandu, Nepal
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