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<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 class="Apple-tab-span" style="white-space: pre;"> </span></div><div>calcula6on<span class="Apple-tab-span" style="white-space:pre"> </span>=<span class="Apple-tab-span" style="white-space:pre"> </span>'scf',<span class="Apple-tab-span" style="white-space:pre"> </span></div><div>prefix<span class="Apple-tab-span" style="white-space:pre"> </span>=<span class="Apple-tab-span" style="white-space:pre"> </span>'Si_exc1',<span class="Apple-tab-span" style="white-space:pre"> </span></div><div>/<span class="Apple-tab-span" style="white-space:pre"> </span></div><div>&system<span class="Apple-tab-span" style="white-space:pre"> </span></div><div>ibrav<span class="Apple-tab-span" style="white-space:pre"> </span>=<span class="Apple-tab-span" style="white-space:pre"> </span>2,<span class="Apple-tab-span" style="white-space:pre"> </span></div><div>celldm(1)<span class="Apple-tab-span" style="white-space:pre"> </span>=<span class="Apple-tab-span" style="white-space:pre"> </span>10.26,<span class="Apple-tab-span" style="white-space:pre"> </span></div><div>nat<span class="Apple-tab-span" style="white-space:pre"> </span>=<span class="Apple-tab-span" style="white-space:pre"> </span>2,<span class="Apple-tab-span" style="white-space:pre"> </span></div><div>ntyp<span class="Apple-tab-span" style="white-space:pre"> </span>=<span class="Apple-tab-span" style="white-space:pre"> </span>1,<span class="Apple-tab-span" style="white-space:pre"> </span></div><div>ecutwfc<span cla
ss="Apple-tab-span" style="white-space:pre"> </span>=<span class="Apple-tab-span" style="white-space:pre"> </span>20<span class="Apple-tab-span" style="white-space:pre"> </span></div><div>/<span class="Apple-tab-span" style="white-space:pre"> </span></div><div>&electrons<span class="Apple-tab-span" style="white-space:pre"> </span></div><div>mixing_beta<span class="Apple-tab-span" style="white-space:pre"> </span>=<span class="Apple-tab-span" style="white-space:pre"> </span>0.7<span class="Apple-tab-span" style="white-space:pre"> </span></div><div>/<span class="Apple-tab-span" style="white-space:pre"> </span></div><div>ATOMIC_SPECIES<span class="Apple-tab-span" style="white-space:pre"> </span></div><div>Si<span class="Apple-tab-span" style="white-space:pre"> </span>28.086<span class="Apple-tab-span" style="white-space:pre"> </span>Si.pbe-rrkj.UPF</div><div>ATOMIC_POSITIONS<span class="Apple-tab-span" style="white-space:pre"> </span>(alat)<span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>Si<span class="Apple-tab-span" style="white-space:pre"> </span>0.0<span class="Apple-tab-span" style="white-space:pre"> </span>0.0<span class="Apple-tab-span" style="white-space:pre"> </span>0.0<span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>Si<span class="Apple-tab-span" style="white-space:pre"> </span>0.25<span class="Apple-tab-span" style="white-space:pre"> </span>0.25<span class="Apple-tab-span" style="white-space:pre"> </span>0.25<span class="Apple-tab-span" style="white-space:pre"> </span></div><div>K_POINTS (automaic)<span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space: pre;"> </span>6<span class="Apple-tab-span" style="white-space: pre;"> </span>6<span class="Apple-tab-span" style="white-space: pre;"> </span>6<span class="Apple-tab-span" style="white-space: pre;"> </span>1<span class="Ap
ple-tab-span" style="white-space: pre;"> </span>1<span class="Apple-tab-span" style="white-space: pre;"> </span>1<span class="Apple-tab-span" style="white-space: pre;"> </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 class="Apple-tab-span" style="white-space:pre"> </span></div><div>Generated<span class="Apple-tab-span" style="white-space:pre"> </span>using<span class="Apple-tab-span" style="white-space:pre"> </span>Andrea<span class="Apple-tab-span" style="white-space:pre"> </span>Dal Corso<span class="Apple-tab-span" style="white-space:pre"> </span>code<span class="Apple-tab-span" style="white-space:pre"> </span>(rrkj3)<span class="Apple-tab-span" style="white-space:pre"> </span></div><div>Author:<span class="Apple-tab-span" style="white-space:pre"> </span>Andrea<span class="Apple-tab-span" style="white-space:pre"> </span>Dal Corso<span class="Apple-tab-span" style="white-space:pre"> </span>Genera6on<span class="Apple-tab-span" style="white-space:pre"> </span>date:<span class="Apple-tab-span" style="white-space:pre"> </span>unknown<span class="Apple-tab-span" style="white-space:pre"> </span></div><div>Info:<span class="Apple-tab-span" style="white-space:pre"> </span>Si<span class="Apple-tab-span" style="white-space:pre"> </span>PBE<span class="Apple-tab-span" style="white-space:pre"> </span>3s2<span class="Apple-tab-span" style="white-space:pre"> </span>3p2<span class="Apple-tab-span" style="white-space:pre"> </span>RRKJ3<span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>The<span class="Apple-tab-span" style="white-space:pre"> </span>Pseudo<span class="Apple-tab-span" style="white-space:pre"> </span>was<span class="Apple-tab-span" style="white-space:pre"> </span>generated<span class="Apple-tab-span" style="white-space:pre"> </span>with<s
pan class="Apple-tab-span" style="white-space:pre"> </span>a<span class="Apple-tab-span" style="white-space:pre"> </span>Non-Rela6vis6c<span class="Apple-tab-span" style="white-space:pre"> </span>Calcula6on<span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>2.50000000000E+00<span class="Apple-tab-span" style="white-space:pre"> </span>Local<span class="Apple-tab-span" style="white-space:pre"> </span>Poten6al<span class="Apple-tab-span" style="white-space:pre"> </span>cutoff<span class="Apple-tab-span" style="white-space:pre"> </span>radius<span class="Apple-tab-span" style="white-space:pre"> </span></div><div>nl pn<span class="Apple-tab-span" style="white-space:pre"> </span>l<span class="Apple-tab-span" style="white-space:pre"> </span>occ<span class="Apple-tab-span" style="white-space:pre"> </span>Rcut<span class="Apple-tab-span" style="white-space:pre"> </span>Rcut<span class="Apple-tab-span" style="white-space:pre"> </span>US<span class="Apple-tab-span" style="white-space:pre"> </span>E<span class="Apple-tab-span" style="white-space:pre"> </span>pseu</div><div>3S<span class="Apple-tab-span" style="white-space:pre"> </span>1<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>2.00<span class="Apple-tab-span" style="white-space:pre"> </span>2.50000000000<span class="Apple-tab-span" style="white-space:pre"> </span>2.60000000000<span class="Apple-tab-span" style="white-space:pre"> </span>0.00000000000<span class="Apple-tab-span" style="white-space:pre"> </span></div><div>3S<span class="Apple-tab-span" style="white-space:pre"> </span>1<span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>0.00<span class="Apple-tab-span" style="white-space:pre"> </span>2.50000000000<span class="Apple-tab-span" style="white-space:pre"> </span>2.
60000000000<span class="Apple-tab-span" style="white-space:pre"> </span>0.00000000000<span class="Apple-tab-span" style="white-space:pre"> </span></div><div>3P<span class="Apple-tab-span" style="white-space:pre"> </span>2<span class="Apple-tab-span" style="white-space:pre"> </span>1<span class="Apple-tab-span" style="white-space:pre"> </span>2.00<span class="Apple-tab-span" style="white-space:pre"> </span>2.50000000000<span class="Apple-tab-span" style="white-space:pre"> </span>2.70000000000<span class="Apple-tab-span" style="white-space:pre"> </span>0.00000000000<span class="Apple-tab-span" style="white-space:pre"> </span></div><div>3D<span class="Apple-tab-span" style="white-space:pre"> </span>3<span class="Apple-tab-span" style="white-space:pre"> </span>2<span class="Apple-tab-span" style="white-space:pre"> </span>0.00<span class="Apple-tab-span" style="white-space:pre"> </span>2.50000000000<span class="Apple-tab-span" style="white-space:pre"> </span>2.50000000000<span class="Apple-tab-span" style="white-space:pre"> </span>0.00000000000<span class="Apple-tab-span" style="white-space:pre"> </span></div><div></PP_INFO><span class="Apple-tab-span" style="white-space:pre"> </span></div><div><PP_HEADER><span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>0<span class="Apple-tab-span" style="white-space:pre"> </span>Version<span class="Apple-tab-span" style="white-space:pre"> </span>Number<span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>Si<span class="Apple-tab-span" style="white-space:pre"> </span>Element<span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>NC<span class="Apple-tab-span" style="white-space:pre"> </span>Norm<span class="Apple-tab-span" style="white-sp
ace:pre"> </span>-<span class="Apple-tab-span" style="white-space:pre"> </span>Conserving<span class="Apple-tab-span" style="white-space:pre"> </span>pseudopoten6al</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>F<span class="Apple-tab-span" style="white-space:pre"> </span>Nonlinear<span class="Apple-tab-span" style="white-space:pre"> </span>Core<span class="Apple-tab-span" style="white-space:pre"> </span>Correc6on<span class="Apple-tab-span" style="white-space:pre"> </span></div><div>SLA<span class="Apple-tab-span" style="white-space:pre"> </span>PW<span class="Apple-tab-span" style="white-space:pre"> </span>PBE<span class="Apple-tab-span" style="white-space:pre"> </span>PBE<span class="Apple-tab-span" style="white-space:pre"> </span>PBE<span class="Apple-tab-span" style="white-space:pre"> </span>Exchange-Correla6on<span class="Apple-tab-span" style="white-space:pre"> </span>func6onal<span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>4.00000000000<span class="Apple-tab-span" style="white-space:pre"> </span>Z<span class="Apple-tab-span" style="white-space:pre"> </span>valence<span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>-7.47480832270<span class="Apple-tab-span" style="white-space:pre"> </span>Total<span class="Apple-tab-span" style="white-space:pre"> </span>energy<span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>0.0000000<span class="Apple-tab-span" style="white-space:pre"> </span>0.0000000<span class="Apple-tab-span" style="white-space:pre"> </span>Suggested<span class="Apple-tab-span" style="white-space:pre"> </span>cutoff<span class="Apple-tab-span" style="white-space:pre"> </span>for<span class="Apple-tab-span" style="white-space:pre"> </span>wfc<span class="Apple-tab-span" style="white-space
:pre"> </span>and<span class="Apple-tab-span" style="white-space:pre"> </span>rho<span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>2<span class="Apple-tab-span" style="white-space:pre"> </span>Max<span class="Apple-tab-span" style="white-space:pre"> </span>angular<span class="Apple-tab-span" style="white-space:pre"> </span>momentum<span class="Apple-tab-span" style="white-space:pre"> </span>component<span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>883<span class="Apple-tab-span" style="white-space:pre"> </span>Number<span class="Apple-tab-span" style="white-space:pre"> </span>of<span class="Apple-tab-span" style="white-space:pre"> </span>points<span class="Apple-tab-span" style="white-space:pre"> </span>in<span class="Apple-tab-span" style="white-space:pre"> </span>mesh<span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>2<span class="Apple-tab-span" style="white-space:pre"> </span>3<span class="Apple-tab-span" style="white-space:pre"> </span>Number<span class="Apple-tab-span" style="white-space:pre"> </span>of<span class="Apple-tab-span" style="white-space:pre"> </span>Wavefunc6ons,<span class="Apple-tab-span" style="white-space:pre"> </span>Number<span class="Apple-tab-span" style="white-space:pre"> </span>of<span class="Apple-tab-span" style="white-space:pre"> </span>Projectors<span class="Apple-tab-span" style="white-space:pre"> </span></div><div>Wavefunc6ons<span class="Apple-tab-span" style="white-space:pre"> </span>nl<span class="Apple-tab-span" style="white-space:pre"> </span>l<span class="Apple-tab-span" style="white-space:pre"> </span>occ</div><div><span class="Apple-tab-span" style="white-space:pre"> </span>3S<span class="Apple-tab-span" style="white-space:pre"> </span>0
<span class="Apple-tab-span" style="white-space:pre"> </span>2.00<span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>3P<span class="Apple-tab-span" style="white-space:pre"> </span>1<span class="Apple-tab-span" style="white-space:pre"> </span>2.00<span class="Apple-tab-span" style="white-space:pre"> </span></div><div></PP_HEADER><span class="Apple-tab-span" style="white-space:pre"> </span></div><div><PP_MESH><span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span><PP_R><span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>1.77053726905E-04<span class="Apple-tab-span" style="white-space:pre"> </span>1.79729551320E-04<span class="Apple-tab-span" style="white-space:pre"> </span>1.82445815642E-04<span class="Apple-tab-span" style="white-space:pre"> </span>1.85203131043E-04<span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>1.88002117930E-04<span class="Apple-tab-span" style="white-space:pre"> </span>1.90843406086E-04<span class="Apple-tab-span" style="white-space:pre"> </span>1.93727634813E-04<span class="Apple-tab-span" style="white-space:pre"> </span>1.96655453076E-04<span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>1.99627519645E-04<span class="Apple-tab-span" style="white-space:pre"> </span>2.02644503249E-04<span class="Apple-tab-span" style="white-space:pre"> </span>2.05707082721E-04<span class="Apple-tab-span" style="white-space:pre"> </span>2.08815947154E-04<span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>2.11971796056E-04<span class="Apple-tab-span" style="white-space:pre"> </
span>2.15175339506E-04<span class="Apple-tab-span" style="white-space:pre"> </span>2.18427298316E-04<span class="Apple-tab-span" style="white-space:pre"> </span>2.21728404189E-04<span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>2.25079399889E-04<span class="Apple-tab-span" style="white-space:pre"> </span>2.28481039403E-04<span class="Apple-tab-span" style="white-space:pre"> </span>2.31934088115E-04<span class="Apple-tab-span" style="white-space:pre"> </span>2.35439322975E-04<span class="Apple-tab-span" style="white-space:pre"> </span></div><div><span class="Apple-tab-span" style="white-space:pre"> </span>2.38997532677E-04<span class="Apple-tab-span" style="white-space:pre"> </span>2.42609517831E-04<span class="Apple-tab-span" style="white-space:pre"> </span>2.46276091150E-04<span class="Apple-tab-span" style="white-space:pre"> </span>2.49998077629E-04<span class="Apple-tab-span" style="white-space:pre"> </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_pw.in > Output</div><div><br></div></div><div><br></div><div><br></d
iv><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><div>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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