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<div class="moz-cite-prefix">On 07/04/2013 02:04 PM, Kajal Jindal
wrote:<br>
</div>
<blockquote
cite="mid:CAJtbsw5OGHEvxyHr5r35cgkQk9ZhWNg2xjiGPxk8u3=JxM1j5Q@mail.gmail.com"
type="cite">
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<div>
<div>
<div>Hi,<br>
</div>
<div><br>
</div>
I am working on Quantum espresso -5.0 installed on linux
ubuntu 12.04.<br>
</div>
However, on running the program for scf calculation, I am
getting the following error on the terminal.<br>
<br>
"Operating system error: Cannot allocate memory<br>
Allocation would exceed memory limit".<br>
<br>
</div>
Please suggest me a possible way to troubleshoot.<br>
</div>
</blockquote>
increase the number of processors ...<br>
use conjugate-gradient instead of davidson...<br>
use another machine with more RAM...<br>
<br>
beware that a convergence threshold of 1.d-5 is very lousy...<br>
<br>
stefano<br>
<br>
<br>
<blockquote
cite="mid:CAJtbsw5OGHEvxyHr5r35cgkQk9ZhWNg2xjiGPxk8u3=JxM1j5Q@mail.gmail.com"
type="cite">
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<div><br>
input file is given by:<br>
&control
<br>
calculation='scf',
<br>
restart_mode='from_scratch',
<br>
prefix='ZnO',
<br>
pseudo_dir = '/home/emdl/pseudo/',
<br>
outdir='/home/emdl/kajal/test/temp'
<br>
<br>
/
<br>
&system
<br>
ibrav = 4, nat= 108, ntyp= 2,celldm(1) = 18.4206315,
<br>
celldm(3) = 1.60203369 ,ecutwfc = 25.0,ecutrho=300,
occupations ='smearing',smearing='m-v',degauss=0.02,
<br>
starting_magnetization(1)=0.5,nspin=2,
<br>
<br>
<br>
/
<br>
&electrons
<br>
mixing_beta = 0.1
<br>
mixing_mode = 'local-TF'
<br>
mixing_ndim = 4
<br>
conv_thr = 1.0e-5
<br>
diagonalization = 'david'
<br>
<br>
/
<br>
<br>
ATOMIC_SPECIES
<br>
Zn 65.39 Zn.pbe-van.UPF
<br>
O 15.9994 O.pbe-rrkjus.UPF
<br>
<br>
ATOMIC_POSITIONS {crystal}
<br>
O 0.88888889 0.11111111
0.96086667
<br>
O 0.88888889 0.11111111 0.62753333
<br>
O 0.88888889 0.11111111 0.29420000
<br>
O 0.77777778 0.22222222 0.12753333
<br>
O 0.77777778 0.22222222 0.46086667
<br>
O 0.77777778 0.22222222 0.79420000
<br>
O 0.88888889 0.44444444 0.96086667
<br>
O 0.88888889 0.44444444 0.62753333
<br>
O 0.88888889 0.44444444 0.29420000
<br>
O 0.77777778 0.55555556 0.12753333
<br>
O 0.77777778 0.55555556 0.46086667
<br>
O 0.77777778 0.55555556 0.79420000
<br>
O 0.88888889 0.77777778 0.96086667
<br>
O 0.88888889 0.77777778 0.62753333
<br>
O 0.88888889 0.77777778 0.29420000
<br>
O 0.77777778 0.88888889 0.12753333
<br>
O 0.77777778 0.88888889 0.46086667
<br>
O 0.77777778 0.88888889 0.79420000
<br>
O 0.55555556 0.77777778 0.29420000
<br>
O 0.55555556 0.77777778 0.62753333
<br>
O 0.55555556 0.77777778 0.96086667
<br>
O 0.44444444 0.88888889 0.79420000
<br>
O 0.44444444 0.88888889 0.46086667
<br>
O 0.44444444 0.88888889 0.12753333
<br>
O 0.22222222 0.77777778 0.29420000
<br>
O 0.22222222 0.77777778 0.62753333
<br>
O 0.22222222 0.77777778 0.96086667
<br>
O 0.11111111 0.88888889 0.79420000
<br>
O 0.11111111 0.88888889 0.46086667
<br>
O 0.11111111 0.88888889 0.12753333
<br>
O 0.11111111 0.55555556 0.12753333
<br>
O 0.11111111 0.55555556 0.46086667
<br>
O 0.11111111 0.55555556 0.79420000
<br>
O 0.22222222 0.44444444 0.96086667
<br>
O 0.22222222 0.44444444 0.62753333
<br>
O 0.22222222 0.44444444 0.29420000
<br>
O 0.11111111 0.22222222 0.12753333
<br>
O 0.11111111 0.22222222 0.46086667
<br>
O 0.11111111 0.22222222 0.79420000
<br>
O 0.22222222 0.11111111 0.96086667
<br>
O 0.22222222 0.11111111 0.62753333
<br>
O 0.22222222 0.11111111 0.29420000
<br>
O 0.44444444 0.22222222 0.12753333
<br>
O 0.44444444 0.22222222 0.46086667
<br>
O 0.44444444 0.22222222 0.79420000
<br>
O 0.55555556 0.11111111 0.96086667
<br>
O 0.55555556 0.11111111 0.62753333
<br>
O 0.55555556 0.11111111 0.29420000
<br>
O 0.55555556 0.44444444 0.96086667
<br>
O 0.55555556 0.44444444 0.62753333
<br>
O 0.55555556 0.44444444 0.29420000
<br>
O 0.44444444 0.55555556 0.79420000
<br>
O 0.44444444 0.55555556 0.46086667
<br>
O 0.44444444 0.55555556 0.12753333
<br>
Zn 0.44444444 0.55555556 0.33333333
<br>
Zn 0.44444444 0.55555556 0.00000000
<br>
Zn 0.44444444 0.55555556 0.66666667
<br>
Zn 0.55555556 0.44444444 0.83333333
<br>
Zn 0.55555556 0.44444444 0.50000000
<br>
Zn 0.55555556 0.44444444 0.16666667
<br>
Zn 0.88888889 0.11111111 0.16666667
<br>
Zn 0.88888889 0.11111111 0.50000000
<br>
Zn 0.88888889 0.11111111 0.83333333
<br>
Zn 0.77777778 0.22222222 0.66666667
<br>
Zn 0.77777778 0.22222222 0.33333333
<br>
Zn 0.77777778 0.22222222 0.00000000
<br>
Zn 0.88888889 0.44444444 0.83333333
<br>
Zn 0.88888889 0.44444444 0.50000000
<br>
Zn 0.88888889 0.44444444 0.16666667
<br>
Zn 0.77777778 0.55555556 0.66666667
<br>
Zn 0.77777778 0.55555556 0.33333333
<br>
Zn 0.77777778 0.55555556 0.00000000
<br>
Zn 0.88888889 0.77777778 0.16666667
<br>
Zn 0.88888889 0.77777778 0.50000000
<br>
Zn 0.88888889 0.77777778 0.83333333
<br>
Zn 0.77777778 0.88888889 0.66666667
<br>
Zn 0.77777778 0.88888889 0.33333333
<br>
Zn 0.77777778 0.88888889 0.00000000
<br>
Zn 0.55555556 0.77777778 0.83333333
<br>
Zn 0.55555556 0.77777778 0.50000000
<br>
Zn 0.55555556 0.77777778 0.16666667
<br>
Zn 0.44444444 0.88888889 0.33333333
<br>
Zn 0.44444444 0.88888889 0.66666667
<br>
Zn 0.44444444 0.88888889 0.00000000
<br>
Zn 0.22222222 0.77777778 0.83333333
<br>
Zn 0.22222222 0.77777778 0.50000000
<br>
Zn 0.22222222 0.77777778 0.16666667
<br>
Zn 0.11111111 0.88888889 0.33333333
<br>
Zn 0.11111111 0.88888889 0.66666667
<br>
Zn 0.11111111 0.88888889 0.00000000
<br>
Zn 0.11111111 0.55555556 0.66666667
<br>
Zn 0.11111111 0.55555556 0.33333333
<br>
Zn 0.11111111 0.55555556 0.00000000
<br>
Zn 0.22222222 0.44444444 0.16666667
<br>
Zn 0.22222222 0.44444444 0.50000000
<br>
Zn 0.22222222 0.44444444 0.83333333
<br>
Zn 0.11111111 0.22222222 0.66666667
<br>
Zn 0.11111111 0.22222222 0.33333333
<br>
Zn 0.11111111 0.22222222 0.00000000
<br>
Zn 0.22222222 0.11111111 0.83333333
<br>
Zn 0.22222222 0.11111111 0.50000000
<br>
Zn 0.22222222 0.11111111 0.16666667
<br>
Zn 0.44444444 0.22222222 0.66666667
<br>
Zn 0.44444444 0.22222222 0.33333333
<br>
Zn 0.44444444 0.22222222 0.00000000
<br>
Zn 0.55555556 0.11111111 0.16666667
<br>
Zn 0.55555556 0.11111111 0.50000000
<br>
Zn 0.55555556 0.11111111 0.83333333
<br>
<br>
K_POINTS {automatic}
<br>
3 3 2 0 0 0
<br>
<br>
</div>
<div>Thanks and Regards,<br>
</div>
<div>Kajal<br>
</div>
<div>University of Delhi,<br>
</div>
<div>India<br>
</div>
<div><br>
</div>
</div>
<br>
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