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