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Hello,<br>
Can someone please help me incorporate my prepared job to be ran on
a cluster into the script(run_example) that is used to ran Quantum
Espresso calculations on a cluster. <br>
<br>
I'm working with a 128 core cluster and I would like to use 8 cores.<br>
<br>
I have define my pseudopotential directory path and output directory
path in the <b>environment_variables</b> script. <br>
<br>
I have also specified the path to the executable <b>pw.x</b><br>
<br>
What changes do I make to the <b>run_example</b> script?<br>
<br>
What other changes are required please.<br>
<br>
Please see below the job I want to run. (calculating Binding Energy)<br>
<br>
&CONTROL<br>
title = 'Nickel-FerroMagnetic' ,<br>
calculation = 'relax' ,<br>
restart_mode = 'from_scratch' ,<br>
outdir = '$TMP_DIR' ,<br>
pseudo_dir = '$PSEUDO_DIR' ,<br>
prefix = 'Ni-ferro-Mag',<br>
tstress = .true. ,<br>
tprnfor = .true. ,<br>
/<br>
&SYSTEM<br>
ibrav = 2,<br>
celldm(1) = 6.6865,<br>
nat = 1,<br>
ntyp = 1,<br>
ecutwfc = 60,<br>
ecutrho = 480,<br>
occupations='smearing',<br>
smearing='fermi-dirac',<br>
degauss=0.03,<br>
nbnd=15<br>
nspin=2,<br>
starting_magnetization(1)=0.5,<br>
/<br>
&ELECTRONS<br>
conv_thr = 1.0D-8<br>
mixing_beta = 0.2,<br>
/<br>
&IONS<br>
/<br>
ATOMIC_SPECIES<br>
Ni1 58.6934 Ni.pbe-nd-rrkjus.UPF<br>
ATOMIC_POSITIONS (alat)<br>
Ni1 0.0000000000 0.0000000000 0.0000000000<br>
K_POINTS automatic<br>
13 13 13 0 0 0<br>
<br>
<br>
Thank you.<br>
<br>
Happy Holidays,<br>
<br>
Elliot<br>
<pre class="moz-signature" cols="72">--
Elliot S. Menkah
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah UNiversity of Sci. and Tech.
Kumasi
Ghana
Tel: +233 243-055-717
Alt Email: <a class="moz-txt-link-abbreviated" href="mailto:elliotsmenkah@gmail.com">elliotsmenkah@gmail.com</a>
<a class="moz-txt-link-abbreviated" href="mailto:elliotsmenkah@hotmail.com">elliotsmenkah@hotmail.com</a>
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