Re: [QE-users] Regarding bands Calculation

[박민규]

It should be filband not fillband in your bands.x input.

Best,

Minkyu Park
Research Institute of Basic Sciences, University of Ulsan,
93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea
minkyup...@ulsan.ac.kr
+82-52-259-1473


On 23 Jan 2021, at 9:27 PM, Satyasiban Dash ph19d005 
mailto:ph19d...@smail.iitm.ac.in>> wrote:

I am attaching bands.x output,pw.x bans calculation,nscf and scf input and 
output
respectively.

Thank You.

On Sat, Jan 23, 2021 at 5:46 PM Lorenzo Paulatto 
mailto:paul...@gmail.com>> wrote:
You should also attach the output, and all the previous steps (scf, nscf). As 
far as I can tell, it could just be that you did not run pw.x before.
cheers

--
Lorenzo Paulatto - Paris
On Jan 23 2021, at 11:46 am, Satyasiban Dash ph19d005 
mailto:ph19d...@smail.iitm.ac.in>> wrote:
Dear members,
 I am traying to calculate the band structure but it was crash ,I am attaching 
the band,x input file please take a look and suggest.

Thank You.
___
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users mailing list 
users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
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users mailing list 
users@lists.quantum-espresso.org
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___
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(www.max-centre.eu)
users mailing list 
users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

___
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users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] Regarding bands Calculation

[Lorenzo Paulatto]

You should also attach the output, and all the previous steps (scf, nscf). As 
far as I can tell, it could just be that you did not run pw.x before.
cheers

--
Lorenzo Paulatto - Paris
On Jan 23 2021, at 11:46 am, Satyasiban Dash ph19d005 
 wrote:
> Dear members,
> I am traying to calculate the band structure but it was crash ,I am attaching 
> the band,x input file please take a look and suggest.
>
> Thank You.
> ___
> 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

___
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

Re: [QE-users] Regarding bands Calculation

[Satyasiban Dash ph19d005]

#!/bin/bash
#PBS -o logfile.log
#PBS -e errorfile.err
#PBS -l walltime=24:00:00
#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.bands.in << EOF

$PBS_O_WORKDIR, $tempdir



 outdir = '/lfs/usrhome/phd/ph19d005/scratch/job38'
 prefix = '$pref'
 lsym   =  .true
 spin_component = 1
! spin_component = 2
 fillband =  'new_bands.dat'

/

EOF
###

mpiexec.hydra -np 100 -genv OMP_NUM_THREADS=1 -genv I_MPI_PIN=1 -genv
I_MPI_FABRICS=shm:ofi /lfs/usrhome/phd/ph19d005/qe/qe-67/bin/bands.x < job$
tpdir.bands.in > job$tpdir.bands.out



mv ../job$tpdir/job$tpdir.bands.in $PBS_O_WORKDIR/.
mv ../job$tpdir/job$tpdir.bands.out $PBS_O_WORKDIR/.



On Sat, Jan 23, 2021 at 4:16 PM Satyasiban Dash ph19d005 <
ph19d...@smail.iitm.ac.in> wrote:

> Dear members,
>  I am traying to calculate the band structure but it was crash ,I am
> attaching the band,x input file please take a look and suggest.
>
> Thank You.
>
___
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

[QE-users] Regarding bands Calculation

[Satyasiban Dash ph19d005]

Dear members,
 I am traying to calculate the band structure but it was crash ,I am
attaching the band,x input file please take a look and suggest.

Thank You.
___
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