[Pw_forum] Cannot allocate memory
stefano de gironocoli
degironc at sissa.it
Thu Jul 4 14:46:51 CEST 2013
On 07/04/2013 02:04 PM, Kajal Jindal wrote:
> Hi,
>
> I am working on Quantum espresso -5.0 installed on linux ubuntu 12.04.
> However, on running the program for scf calculation, I am getting the
> following error on the terminal.
>
> "Operating system error: Cannot allocate memory
> Allocation would exceed memory limit".
>
> Please suggest me a possible way to troubleshoot.
increase the number of processors ...
use conjugate-gradient instead of davidson...
use another machine with more RAM...
beware that a convergence threshold of 1.d-5 is very lousy...
stefano
>
> input file is given by:
> &control
> calculation='scf',
> restart_mode='from_scratch',
> prefix='ZnO',
> pseudo_dir = '/home/emdl/pseudo/',
> outdir='/home/emdl/kajal/test/temp'
>
> /
> &system
> ibrav = 4, nat= 108, ntyp= 2,celldm(1) = 18.4206315,
> celldm(3) = 1.60203369 ,ecutwfc = 25.0,ecutrho=300, occupations
> ='smearing',smearing='m-v',degauss=0.02,
> starting_magnetization(1)=0.5,nspin=2,
>
>
> /
> &electrons
> mixing_beta = 0.1
> mixing_mode = 'local-TF'
> mixing_ndim = 4
> conv_thr = 1.0e-5
> diagonalization = 'david'
>
> /
>
> ATOMIC_SPECIES
> Zn 65.39 Zn.pbe-van.UPF
> O 15.9994 O.pbe-rrkjus.UPF
>
> ATOMIC_POSITIONS {crystal}
> O 0.88888889 0.11111111 0.96086667
> O 0.88888889 0.11111111 0.62753333
> O 0.88888889 0.11111111 0.29420000
> O 0.77777778 0.22222222 0.12753333
> O 0.77777778 0.22222222 0.46086667
> O 0.77777778 0.22222222 0.79420000
> O 0.88888889 0.44444444 0.96086667
> O 0.88888889 0.44444444 0.62753333
> O 0.88888889 0.44444444 0.29420000
> O 0.77777778 0.55555556 0.12753333
> O 0.77777778 0.55555556 0.46086667
> O 0.77777778 0.55555556 0.79420000
> O 0.88888889 0.77777778 0.96086667
> O 0.88888889 0.77777778 0.62753333
> O 0.88888889 0.77777778 0.29420000
> O 0.77777778 0.88888889 0.12753333
> O 0.77777778 0.88888889 0.46086667
> O 0.77777778 0.88888889 0.79420000
> O 0.55555556 0.77777778 0.29420000
> O 0.55555556 0.77777778 0.62753333
> O 0.55555556 0.77777778 0.96086667
> O 0.44444444 0.88888889 0.79420000
> O 0.44444444 0.88888889 0.46086667
> O 0.44444444 0.88888889 0.12753333
> O 0.22222222 0.77777778 0.29420000
> O 0.22222222 0.77777778 0.62753333
> O 0.22222222 0.77777778 0.96086667
> O 0.11111111 0.88888889 0.79420000
> O 0.11111111 0.88888889 0.46086667
> O 0.11111111 0.88888889 0.12753333
> O 0.11111111 0.55555556 0.12753333
> O 0.11111111 0.55555556 0.46086667
> O 0.11111111 0.55555556 0.79420000
> O 0.22222222 0.44444444 0.96086667
> O 0.22222222 0.44444444 0.62753333
> O 0.22222222 0.44444444 0.29420000
> O 0.11111111 0.22222222 0.12753333
> O 0.11111111 0.22222222 0.46086667
> O 0.11111111 0.22222222 0.79420000
> O 0.22222222 0.11111111 0.96086667
> O 0.22222222 0.11111111 0.62753333
> O 0.22222222 0.11111111 0.29420000
> O 0.44444444 0.22222222 0.12753333
> O 0.44444444 0.22222222 0.46086667
> O 0.44444444 0.22222222 0.79420000
> O 0.55555556 0.11111111 0.96086667
> O 0.55555556 0.11111111 0.62753333
> O 0.55555556 0.11111111 0.29420000
> O 0.55555556 0.44444444 0.96086667
> O 0.55555556 0.44444444 0.62753333
> O 0.55555556 0.44444444 0.29420000
> O 0.44444444 0.55555556 0.79420000
> O 0.44444444 0.55555556 0.46086667
> O 0.44444444 0.55555556 0.12753333
> Zn 0.44444444 0.55555556 0.33333333
> Zn 0.44444444 0.55555556 0.00000000
> Zn 0.44444444 0.55555556 0.66666667
> Zn 0.55555556 0.44444444 0.83333333
> Zn 0.55555556 0.44444444 0.50000000
> Zn 0.55555556 0.44444444 0.16666667
> Zn 0.88888889 0.11111111 0.16666667
> Zn 0.88888889 0.11111111 0.50000000
> Zn 0.88888889 0.11111111 0.83333333
> Zn 0.77777778 0.22222222 0.66666667
> Zn 0.77777778 0.22222222 0.33333333
> Zn 0.77777778 0.22222222 0.00000000
> Zn 0.88888889 0.44444444 0.83333333
> Zn 0.88888889 0.44444444 0.50000000
> Zn 0.88888889 0.44444444 0.16666667
> Zn 0.77777778 0.55555556 0.66666667
> Zn 0.77777778 0.55555556 0.33333333
> Zn 0.77777778 0.55555556 0.00000000
> Zn 0.88888889 0.77777778 0.16666667
> Zn 0.88888889 0.77777778 0.50000000
> Zn 0.88888889 0.77777778 0.83333333
> Zn 0.77777778 0.88888889 0.66666667
> Zn 0.77777778 0.88888889 0.33333333
> Zn 0.77777778 0.88888889 0.00000000
> Zn 0.55555556 0.77777778 0.83333333
> Zn 0.55555556 0.77777778 0.50000000
> Zn 0.55555556 0.77777778 0.16666667
> Zn 0.44444444 0.88888889 0.33333333
> Zn 0.44444444 0.88888889 0.66666667
> Zn 0.44444444 0.88888889 0.00000000
> Zn 0.22222222 0.77777778 0.83333333
> Zn 0.22222222 0.77777778 0.50000000
> Zn 0.22222222 0.77777778 0.16666667
> Zn 0.11111111 0.88888889 0.33333333
> Zn 0.11111111 0.88888889 0.66666667
> Zn 0.11111111 0.88888889 0.00000000
> Zn 0.11111111 0.55555556 0.66666667
> Zn 0.11111111 0.55555556 0.33333333
> Zn 0.11111111 0.55555556 0.00000000
> Zn 0.22222222 0.44444444 0.16666667
> Zn 0.22222222 0.44444444 0.50000000
> Zn 0.22222222 0.44444444 0.83333333
> Zn 0.11111111 0.22222222 0.66666667
> Zn 0.11111111 0.22222222 0.33333333
> Zn 0.11111111 0.22222222 0.00000000
> Zn 0.22222222 0.11111111 0.83333333
> Zn 0.22222222 0.11111111 0.50000000
> Zn 0.22222222 0.11111111 0.16666667
> Zn 0.44444444 0.22222222 0.66666667
> Zn 0.44444444 0.22222222 0.33333333
> Zn 0.44444444 0.22222222 0.00000000
> Zn 0.55555556 0.11111111 0.16666667
> Zn 0.55555556 0.11111111 0.50000000
> Zn 0.55555556 0.11111111 0.83333333
>
> K_POINTS {automatic}
> 3 3 2 0 0 0
>
> Thanks and Regards,
> Kajal
> University of Delhi,
> India
>
>
>
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