[QE-users] Regarding nscf calculation

[Paolo Giannozzi]

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 <
ph19d005 at 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/.
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-- 
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
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