Looks clear to me: Message from routine qexsd_readschema : > xml data file job101290/aiida.save/data-file-schema.xml not found
Your nscf job is not finding the needed data from the scf job Paolo On Fri, Jan 8, 2021 at 10:48 AM Satyasiban Dash ph19d005 < ph19d...@smail.iitm.ac.in> wrote: > Derar Experts, > I am doing a nscf calculation for dos in cluster. I am able to get proper > scf calculation using the same path and input file but when am changing it > to nscf ,its crashing. Please suggest what is wrong? > > I am attaching both submission script and out put.#!/bin/bash > #PBS -o logfile.log > #PBS -e errorfile.err > #PBS -l walltime=48:00:00 > #PBS -l select=10:ncpus=10 > #PBS -l pmem=20GB > tpdir=`echo $PBS_JOBID | cut -f 1 -d .` > tempdir=$HOME/scratch/job$tpdir > mkdir -p $tempdir > cd $tempdir > cp -R $PBS_O_WORKDIR/* $tempdir > > ####################### > > pref='aiida' > > ############################## > > cat > job$tpdir.pw.in << EOF > > $PBS_O_WORKDIR, $tempdir > > &CONTROL > calculation = 'nscf' > etot_conv_thr = 2.0000000000d-04 > forc_conv_thr = 1.0000000000d-04 > outdir = 'job$tpdir' > prefix = '$pref' > pseudo_dir = '/lfs/usrhome/phd/ph19d005/pseudo' > !tprnfor = .true. > !tstress = .true. > !verbosity = 'high' > / > &SYSTEM > degauss = 1.4699723600d-02 > ecutrho = 1.0800000000d+03 > ecutwfc = 9.0000000000d+01 > ibrav = 0 > nat = 20 > nspin = 2 > ntyp = 3 > occupations = 'tetrahedra' > > starting_magnetization(1) = 4.5454545455d-01 > starting_magnetization(2) = 3.3333333333d-01 > starting_magnetization(3) = 1.0000000000d-01 > / > &ELECTRONS > conv_thr = 4.0000000000d-09 > electron_maxstep = 200 > mixing_beta = 4.0000000000d-01 > / > > > ATOMIC_SPECIES > La 138.9055 La.GGA-PBESOL-paw.UPF > Mn 54.938 mn_pbesol_v1.5.uspp.F.UPF > O 15.9994 O.pbesol-n-kjpaw_psl.0.1.UPF > ATOMIC_POSITIONS crystal > La 0.4888490000 0.0575960000 0.2500000000 > La 0.5111510000 0.9424040000 0.7500000000 > La 0.0111510000 0.5575960000 0.2500000000 > La 0.9888490000 0.4424040000 0.7500000000 > Mn 0.0000000000 0.0000000000 0.0000000000 > Mn 0.0000000000 0.0000000000 0.5000000000 > Mn 0.5000000000 0.5000000000 0.5000000000 > Mn 0.5000000000 0.5000000000 0.0000000000 > O 0.5867840000 0.4789690000 0.2500000000 > O 0.4132160000 0.5210300000 0.7500000000 > O 0.9132160000 0.9789700000 0.2500000000 > O 0.0867840000 0.0210310000 0.7500000000 > O 0.2190230000 0.3100200000 0.0439030000 > O 0.7809770000 0.6899790000 0.5439030000 > O 0.7809770000 0.6899790000 0.9560970000 > O 0.2190230000 0.3100200000 0.4560970000 > O 0.2809770000 0.8100210000 0.4560970000 > O 0.7190230000 0.1899790000 0.9560970000 > O 0.7190230000 0.1899790000 0.5439030000 > O 0.2809770000 0.8100210000 0.0439030000 > K_POINTS automatic > 12 12 10 0 0 0 > CELL_PARAMETERS angstrom > 5.5859960000 0.0000000000 0.0000000000 > 0.0000000000 5.8714300000 0.0000000000 > 0.0000000000 0.0000000000 7.7774200000 > EOF > > ########################################################### > > mpiexec.hydra -np 400 -genv OMP_NUM_THREADS=1 -genv I_MPI_PIN=1 -genv > I_MPI_FABRICS=shm:ofi /lfs/usrhome/phd/ph19d005/qe/qe-67/bin/pw.x < job$ > tpdir.pw.in > job$tpdir.pw.out > > ################################################################ > > mv ../job$tpdir/job$tpdir.pw.in $PBS_O_WORKDIR/. > mv ../job$tpdir/job$tpdir.pw.out $PBS_O_WORKDIR/. > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users