[QE-users] Xspectra_error
Dear QE-Users , I ma trying to calculate the XAS .. But when i do the Xspectra , this error appears in the output Do any body here have an idea about that? [image: image.png] Thanks in advance Mostafa Marzouk, PhD candidate Helwan University Cairo- Egypt -- *Kind Regards;Sincerely;Mostafa * ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] External Pressure, How to see the change in lattice parameters, How to apply External magnetic field, Apply external Electric Field
Dear All, I hope if u all have good time, I am an Experimentalis, So please forgive me being a somehow new user of QE, I have Four question indeed, 1) How can i apply certain pressure on the sample (what should i write in the input file to apply such pressure) 2) In usual cases i fix the value of lattice parameters, BUT IF i want to change th epressure and see what are the effects of it on the lattice parameters, what should i add to make it affected by the applied pressure? 3) If i want to apply an external magnetic field on my sample , what should i write in the input file? 4) How can i apply external Electric field on the lattic eto see its effects on my sample, (Please i will be so pleased if u write down what lines should i add to the input file to do that, BECAUSE I tried the given example in Qe examples but i failed to do it myself, sometimes said in the output that electric field is not allowed with smearing, i make it fixed occupations, and then it tells me that smearing is needed, i do smearing and then i found another error which says total charge problem ...) Here is my ususla used scf input: (Please if u will answer me try to tell me what should i do to update my old scf input in order to make it do the three jobs mentioned abobe) But the job of Pressure will be alone alone Magnetic field job alone Electric field job alone Here is below i put the usual old input that i used to use, What should i add in the input to achieve each one of the three above wanted points?? &CONTROL calculation = 'scf', restart_mode = 'from_scratch', prefix='C', pseudo_dir = './', outdir='t/', verbosity='high', tstress=.true. / &SYSTEM ibrav=4, a=5.510, b=5.510, c=11.869, nat=30, ntyp=3, ecutwfc=71, ecutrho=496 occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05 nbnd= 180 nspin = 2 starting_magnetization(1) = 0.5 starting_magnetization(2) = 0.5 / &ELECTRONS electron_maxstep = 500, mixing_beta = 0.2 conv_thr=1.0e-8 ....... ... Thank you in advance, Mostafa Marzouk, PhD Student in Experimental Solid-State Physics, Teaching Assistant at, The Department of Physics, Cairo-Egypt Thanks in advance, -- *Kind Regards;Sincerely;Mostafa * ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Error when computing the band structure
Dear Mr. Song,
I think this problem is related to the number of tasks and nodes,
*You can try to reduce the number of nodes from 8 to become 4 nodes*, and
then let me know if the problem has been solved or not.
Regards,
Mostaf Marzouk
On Thu, Jun 4, 2020 at 3:26 AM Kenan Song wrote:
> Dear All,
>
> I tried to compute the band structure but received error information.
>
> Here is my input file.
>
> &bands
> prefix='Bulk_Co3Sn2S2',
> outdir='./',
> filband='band.dat'
> no_overlap=.true.
> /
>
> Here is the error file.
>
>
>
> %%
> songk0a@cdl4:/project/k1364/Col/Co3Sn2S2> squeue -u songk0a
> JOBID USER ACCOUNT NAME ST REASON
> START_TIMETIME TIME_LEFT NODES
> songk0a@cdl4:/project/k1364/Col/Co3Sn2S2> cat CRASH
>
>
> %%
> songk0a@cdl4:/project/k1364/Col/Co3Sn2S2> cat nscf_band.out
> Program BANDS v.6.5 starts on 4Jun2020 at 4:22:14
> This program is part of the open-source Quantum ESPRESSO suite
> for quantum simulation of materials; please cite
> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
> URL http://www.quantum-espresso.org";,
> in publications or presentations arising from this work. More details
> at
> http://www.quantum-espresso.org/quote
> Parallel version (MPI), running on 256 processors
> MPI processes distributed on 8 nodes
> R & G space division: proc/nbgrp/npool/nimage = 256
> Reading xml data from directory:
> ./Bulk_Co3Sn2S2.save/
>
>
> %%
> Error in routine read_xml_file (1):
> fatal error reading xml file
>
>
> %%
> stopping ...
>
> Here is script that I use for the job submission.
>
> #!/bin/bash
> #SBATCH --partition=workq
> #SBATCH --job-name="espresso"
> #SBATCH --nodes=8
> #SBATCH --time=24:00:00
> #SBATCH --exclusive
> #SBATCH --err=std.err
> #SBATCH --output=std.out
> #--#
> #export ESPRESSO_USE="" # This is the default
> #export ESPRESSO_USE=_scalapack # This is the scalapack version
> module load espresso/6.5
> export OMP_NUM_THREADS=1
> #--#
> echo "The job "${SLURM_JOB_ID}" is running on "${SLURM_JOB_NODELIST}
> #--#
> srun --ntasks=256 --hint=nomultithread --ntasks-per-node=32
> --ntasks-per-socket=16 --ntasks-per-core=1 --mem-bind=v,local
> /sw/xc40cle7/espresso/6.5/cle7_intel19.0.1/qe-6.5/bin/bands.x <
> nscf_band.in > nscf_band.out
> rm -r pr.*
>
> I have my data-file-schema.xml file in .save folder so I do not know why
> the code could not find this file.
>
> Would anyone please provide some solutions? Thank you very much.
>
> Kind regards,
>
> Kieran
>
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--
*Kind Regards;Sincerely;Mostafa *
___
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