[Pw_forum] regarding memory not allocate error in scf cycle

[nipesh dulal]

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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