<div dir="ltr"><div><div>Hi Mahesh,<br></div>it gives error in control name list.<br>calcula6on<span style="white-space:pre-wrap"> </span>=<span style="white-space:pre-wrap"> </span>'scf',<span style="white-space:pre-wrap"> </span><br></div>it is 'calculation' instead of 'calcula6on' <br></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><div dir="ltr">Thanks and Regards<br>Bramha Prasad Pandey<br>GLA University<br>Mathura (U.P)<br>INDIA.<br></div></div></div>
<br><div class="gmail_quote">On Fri, Dec 12, 2014 at 12:30 PM, BhattMahesh Datt <span dir="ltr"><<a href="mailto:mbhatt54@unist.ac.kr" target="_blank">mbhatt54@unist.ac.kr</a>></span> wrote:<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="font-size:10pt;font-family:Dotum">
<span style="font-size:10pt">Hi All,</span><div style="font-family:Dotum;font-size:10pt"><br></div><div style="font-family:Dotum;font-size:10pt">I want to run scf calculations for Si given in QE manual example. I have put my input file, psuedopotential and Qscript as follows:</div><div style="font-family:Dotum;font-size:10pt"><br></div><div style="font-family:Dotum;font-size:10pt"><span style="font-weight:bold;font-style:italic">Si-pw.in file:</span></div><div style="font-family:Dotum;font-size:10pt"><br></div><div><div>&control<span style="white-space:pre-wrap"> </span></div><div>calcula6on<span style="white-space:pre-wrap"> </span>=<span style="white-space:pre-wrap"> </span>'scf',<span style="white-space:pre-wrap"> </span></div><div>prefix<span style="white-space:pre-wrap"> </span>=<span style="white-space:pre-wrap"> </span>'Si_exc1',<u></u> </div><div>/<span style="white-space:pre-wrap"> </span></div><div>&system<span style="white-space:pre-wrap"> </span></div><div>ibrav<span style="white-space:pre-wrap"> </span>=<span style="white-space:pre-wrap"> </span>2,<span style="white-space:pre-wrap"> </span></div><div>celldm(1)<span style="white-space:pre-wrap"> </span>=<span style="white-space:pre-wrap"> </span>10.26,<span style="white-space:pre-wrap"> </span></div><div>nat<span style="white-space:pre-wrap"> </span>=<span style="white-space:pre-wrap"> </span>2,<span style="white-space:pre-wrap"> </span></div><div>ntyp<span style="white-space:pre-wrap"> </span>=<span style="white-space:pre-wrap"> </span>1,<span style="white-space:pre-wrap"> </span></div><div>ecutwfc<span style="white-space:pre-wrap"> </span>=<span style="white-space:pre-wrap"> </span>20<span style="white-space:pre-wrap"> </span></div><div>/<span style="white-space:pre-wrap"> </span></div><div>&electrons<span style="white-space:pre-wrap"> </span></div><div>mixing_beta<span style="white-space:pre-wrap"> </span>=<span style="white-space:pre-wrap"> </span>0.7<span style="white-space:pre-wrap"> </span></div><div>/<span style="white-space:pre-wrap"> </span></div><div>ATOMIC_SPECIES<span style="white-space:pre-wrap"> </span></div><div>Si<span style="white-space:pre-wrap"> </span>28.086<span style="white-space:pre-wrap"> </span>Si.pbe-rrkj.UPF</div><div>ATOMIC_POSITIONS<span style="white-space:pre-wrap"> </span>(alat)<span> </span></div><div><span style="white-space:pre-wrap"> </span>Si<span style="white-space:pre-wrap"> </span>0.0<span style="white-space:pre-wrap"> </span>0.0<span style="white-space:pre-wrap"> </span>0.0<span style="white-space:pre-wrap"> </span></div><div><span style="white-space:pre-wrap"> </span>Si<span style="white-space:pre-wrap"> </span>0.25<span style="white-space:pre-wrap"> </span>0.25<span style="white-space:pre-wrap"> </span>0.25<span style="white-space:pre-wrap"> </span></div><div>K_POINTS (automaic)<span style="white-space:pre-wrap"> </span></div><div><span style="white-space:pre-wrap"> </span>6<span style="white-space:pre-wrap"> </span>6<span style="white-space:pre-wrap"> </span>6<span style="white-space:pre-wrap"> </span>1<span style="white-space:pre-wrap"> </span>1<span style="white-space:pre-wrap"> </span>1<span style="white-space:pre-wrap"> </span></div></div><div><br></div><div><span style="font-weight:bold;font-style:italic">Si.pbe-rrkj.UPF.x:</span></div><div><br></div><div><div><PP_INFO><span style="white-space:pre-wrap"> </span></div><div>Generated<span style="white-space:pre-wrap"> </span>using<span style="white-space:pre-wrap"> </span>Andrea<span style="white-space:pre-wrap"> </span>Dal Corso<span style="white-space:pre-wrap"> </span>code<span style="white-space:pre-wrap"> </span>(rrkj3)<span style="white-space:pre-wrap"> </span></div><div>Author:<span style="white-space:pre-wrap"> </span>Andrea<span style="white-space:pre-wrap"> </span>Dal Corso<span style="white-space:pre-wrap"> </span>Genera6on<span style="white-space:pre-wrap"> </span>date:<span style="white-space:pre-wrap"> </span>unknown<span style="white-space:pre-wrap"> </span></div><div>Info:<span style="white-space:pre-wrap"> </span>Si<span style="white-space:pre-wrap"> </span>PBE<span style="white-space:pre-wrap"> </span>3s2<span style="white-space:pre-wrap"> </span>3p2<span style="white-space:pre-wrap"> </span>RRKJ3<span style="white-space:pre-wrap"> </span></div><div><span style="white-space:pre-wrap"> </span>0<span style="white-space:pre-wrap"> </span>The<span style="white-space:pre-wrap"> </span>Pseudo<span style="white-space:pre-wrap"> </span>was<span style="white-space:pre-wrap"> </span>genera!
ted<span style="white-space:pre-wrap"> </span>with<s style="white-space:pre-wrap"> a<span style="white-space:pre-wrap"> </span>Non-Rela6vis6c<span style="white-space:pre-wrap"> </span>Calcula6on<span style="white-space:pre-wrap"> </span></s></div><div><span style="white-space:pre-wrap"> </span>2.50000000000E+00<span style="white-space:pre-wrap"> </span>Local<span style="white-space:pre-wrap"> </span>Poten6al<span style="white-space:pre-wrap"> </span>cutoff<span style="white-space:pre-wrap"> </span>radius<span style="white-space:pre-wrap"> </span></div><div>nl pn<span style="white-space:pre-wrap"> </span>l<span style="white-space:pre-wrap"> </span>occ<span style="white-space:pre-wrap"> </span>Rcut<span style="white-space:pre-wrap"> </span>Rcu!
t<span style="white-space:pre-wrap"> </span>US<span style="white-space:pre-wrap"> </span>E<span style="white-space:pre-wrap"> </span>pseu</div><div>3S<span style="white-space:pre-wrap"> </span>1<span style="white-space:pre-wrap"> </span>0<span style="white-space:pre-wrap"> </span>2.00<span style="white-space:pre-wrap"> </span>2.50000000000<span style="white-space:pre-wrap"> </span>2.60000000000<span style="white-space:pre-wrap"> </span>0.00000000000<span style="white-space:pre-wrap"> </span></div><div>3S<span style="white-space:pre-wrap"> </span>1<span style="white-space:pre-wrap"> </span>0<span style="white-space:pre-wrap"> </span>0.00<span style="white-space:pre-wrap"> </span>2.500000000!
00<span style="white-space:pre-wrap"> </span>2.
60000000000<span style="white-space:pre-wrap"> </span>0.00000000000<span style="white-space:pre-wrap"> </span></div><div>3P<span style="white-space:pre-wrap"> </span>2<span style="white-space:pre-wrap"> </span>1<span style="white-space:pre-wrap"> </span>2.00<span style="white-space:pre-wrap"> </span>2.50000000000<span style="white-space:pre-wrap"> </span>2.70000000000<span style="white-space:pre-wrap"> </span>0.00000000000<span style="white-space:pre-wrap"> </span></div><div>3D<span style="white-space:pre-wrap"> </span>3<span style="white-space:pre-wrap"> </span>2<span style="white-space:pre-wrap"> </span>0.00<span style="white-space:pre-wrap"> </span>2.50000000000<span> </span>2.50000000000<span style="white-space:pre-wrap"> </span>0.00000000000<span style="white-space:pre-wrap"> </span></div><div></PP_INFO><span style="white-space:pre-wrap"> </span></div><div><PP_HEADER><span style="white-space:pre-wrap"> </span></div><div><span style="white-space:pre-wrap"> </span>0<span style="white-space:pre-wrap"> </span>Version<span style="white-space:pre-wrap"> </span>Number<span style="white-space:pre-wrap"> </span></div><div><span style="white-space:pre-wrap"> </span>Si<span style="white-space:pre-wrap"> </span>Element<span style="white-space:pre-wrap"> </span></div><div><span style="white-space:pre-wrap"> </span>NC<span style="white-space:pre-wrap"> !
</span>Norm<span> </span>-<span style="white-space:pre-wrap"> </span>Conserving<span style="white-space:pre-wrap"> </span>pseudopoten6al</div><div><span style="white-space:pre-wrap"> </span>F<span style="white-space:pre-wrap"> </span>Nonlinear<span style="white-space:pre-wrap"> </span>Core<span style="white-space:pre-wrap"> </span>Correc6on<span style="white-space:pre-wrap"> </span></div><div>SLA<span style="white-space:pre-wrap"> </span>PW<span style="white-space:pre-wrap"> </span>PBE<span style="white-space:pre-wrap"> </span>PBE<span style="white-space:pre-wrap"> </span>PBE<span style="white-space:pre-wrap"> </span>Exchange-Correla6on<span style="white-space:pre-wrap"> </span>func6onal<span> </span></div><div><span style="white-space:pre-wrap"> </span>4.00000000000<span style="white-space:pre-wrap"> </span>Z<span style="white-space:pre-wrap"> </span>valence<span style="white-space:pre-wrap"> </span></div><div><span style="white-space:pre-wrap"> </span>-7.47480832270<span style="white-space:pre-wrap"> </span>Total<span style="white-space:pre-wrap"> </span>energy<span style="white-space:pre-wrap"> </span></div><div><span style="white-space:pre-wrap"> </span>0.0000000<span style="white-space:pre-wrap"> </span>0.0000000<span style="white-space:pre-wrap"> </span>Suggested<span style="white-space:pre-wrap"> </span>cutoff<span style="white-space:pre-wrap"> </span>for<span> </span>wfc<span style="white-space:pre-wrap"> </span>and<span style="white-space:pre-wrap"> </span>rho<span style="white-space:pre-wrap"> </span></div><div><span style="white-space:pre-wrap"> </span>2<span style="white-space:pre-wrap"> </span>Max<span style="white-space:pre-wrap"> </span>angular<span style="white-space:pre-wrap"> </span>momentum<span style="white-space:pre-wrap"> </span>component<span style="white-space:pre-wrap"> </span></div><div><span style="white-space:pre-wrap"> </span>883<span style="white-space:pre-wrap"> </span>Number<span style="white-space:pre-wrap"> </span>of<span style="white-space:pre-wrap"> </span>points<span style="white-space:pre-wrap"> </span>in<span style="white-space:pre-wrap"> </span>mesh<u></u> </div><div><span style="white-space:pre-wrap"> </span>2<span style="white-space:pre-wrap"> </span>3<span style="white-space:pre-wrap"> </span>Number<span style="white-space:pre-wrap"> </span>of<span style="white-space:pre-wrap"> </span>Wavefunc6ons,<span style="white-space:pre-wrap"> </span>Number<span style="white-space:pre-wrap"> </span>of<span style="white-space:pre-wrap"> </span>Projectors<span style="white-space:pre-wrap"> </span></div><div>Wavefunc6ons<span style="white-space:pre-wrap"> </span>nl<span style="white-space:pre-wrap"> </span>l<span style="white-space:pre-wrap"> </span>occ</div><div><span style="white-space:pre-wrap"> <u></u>3S<span style="white-space:pre-wrap"> </span>0
<span style="white-space:pre-wrap"> </span>2.00<span style="white-space:pre-wrap"> </span></span></div><div><span style="white-space:pre-wrap"> </span>3P<span style="white-space:pre-wrap"> </span>1<span style="white-space:pre-wrap"> </span>2.00<span style="white-space:pre-wrap"> </span></div><div></PP_HEADER><span style="white-space:pre-wrap"> </span></div><div><PP_MESH><span style="white-space:pre-wrap"> </span></div><div><span style="white-space:pre-wrap"> </span><PP_R><span style="white-space:pre-wrap"> </span></div><div><span style="white-space:pre-wrap"> </span>1.77053726905E-04<span style="white-space:pre-wrap"> </span>1.79729551320E-04<span style="white-space:pre-wrap"> </span>1.82445815642E-04<u></u> 1.85203131043E-04<span style="white-space:pre-wrap"> </span></div><div><span style="white-space:pre-wrap"> </span>1.88002117930E-04<span style="white-space:pre-wrap"> </span>1.90843406086E-04<span style="white-space:pre-wrap"> </span>1.93727634813E-04<span style="white-space:pre-wrap"> </span>1.96655453076E-04<span style="white-space:pre-wrap"> </span></div><div><span style="white-space:pre-wrap"> </span>1.99627519645E-04<span style="white-space:pre-wrap"> </span>2.02644503249E-04<span style="white-space:pre-wrap"> </span>2.05707082721E-04<span style="white-space:pre-wrap"> </span>2.08815947154E-04<span style="white-space:pre-wrap"> </span></div><div><span style="white-space:pre-wrap"> </span>2.11!
971796056E-04<span style="white-space:pre-wrap"> <u></u>2.15175339506E-04<span style="white-space:pre-wrap"> </span>2.18427298316E-04<span style="white-space:pre-wrap"> </span>2.21728404189E-04<span style="white-space:pre-wrap"> </span></span></div><div><span style="white-space:pre-wrap"> </span>2.25079399889E-04<span style="white-space:pre-wrap"> </span>2.28481039403E-04<span style="white-space:pre-wrap"> </span>2.31934088115E-04<span style="white-space:pre-wrap"> </span>2.35439322975E-04<span style="white-space:pre-wrap"> </span></div><div><span style="white-space:pre-wrap"> </span>2.38997532677E-04<span style="white-space:pre-wrap"> </span>2.42609517831E-04<span style="white-space:pre-wrap"> </span>2.46276091150E-04<span style="white-space:pre-wrap"> </span>2.49998077629E-04<span> </span></div></div><div><br></div><div><span style="font-weight:bold;font-style:italic">Qscript:</span></div><div><br></div><div><div>#/bin/bash</div><div><br></div><div>#$ -pe normal 12</div><div>#$ -q normal.q</div><div># Job title and working shell</div><div>#$ -N qe_test</div><div>#$ -l h_rt=168:00:00</div><div>#$ -S /bin/bash</div><div>#$ -cwd</div><div><br></div><div># needs in </div><div># $NSLOTS </div><div># the number of tasks to be used</div><div># $TMPDIR/machines </div><div># a valid machiche file to be passed to mpirun </div><div># enables $TMPDIR/rsh to catch rsh calls if available</div><div><br></div><div>. /etc/profile</div><div>module load intel/intel-xe</div><div>module load mpi/intelmpi-4.1</div><div>PW=/home/applic/QE/5.0.2/bin/pw.x</div><div><br></div><div>mpirun -machinefile $TMPDIR/machines -np $NSLOTS $PW < Si_p!
<a href="http://w.in" target="_blank">w.in</a> > Output</div><div><br></div></div><div><br></div><div><br><u></u><div>I observed the following error message in CRASH file:</div><div><br></div><div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> task # 5</div><div> from read_namelists : error # 19 reading namelist control</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>~</div></div><div><br></div><div>and</div><div><br></div><div><span style="font-weight:bold;font-style:italic">qe_test.po63902 file:</span></div><div><br></div><div><div>-catch_rsh /opt/sge/default/spool/lion13/active_jobs/63902.1/pe_hostfile</div><div>lion13</div><div>lion13</div><div>lion13</div><div>lion13</div><div>lion13</div><div>lion13</div><div>lion13</div><div>lion13</div><div>lion13</div><div>lion13</div><div>lion13</div><div>lion13</div></div><div><br></div><u></u>I am beginner for this program, so if anyone can help me, where is the problem? Is input file ok? Is psudopotential file ok? Is Qscript file ok?</div><div><br></div><div>Regards</div><div><br></div><div>Mahesh Bhatt</div><div>UNIST, Korea</div><div><br></div>
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