[QE-users] Problem in running QE7.3

Dear all I am running a calculation example of Al which is given on QE's tutorian website https://pranabdas.github.io/espresso/hands-on/pdos I am trying to compute the projected density of states . Firstly, I sbatched the calculation in the following squeue. pw.x < al_vc_relax.in >

[QE-users] Fail in drawing fat band

Dear all I am using DFTtoolbox to draw fat band for Ni3SiTe8. However, I am puzzled. The crystral structure is obtained from experiment, so I omit the procedure of doing structure relax. Than I submit the commands one by one srun -n 128 pw.x scf.out srun -n 128 pw.x bands.out srun -n 1 bands.x

[QE-users] fail in running Koopmans

Dear all Thank you for your help last time. I am trying to use Koopmans package in QE7.2, however, I meet an error which I don't know how to deal with. The program shows error: Error in routine fft_type_set (6): there are processes with no planes. Use pencil decomposition (-pd .true.)

[QE-users] Fail in running koopmans

Dear all I am running the Koopmans example using QE7.2 but I am troubled with the error it shows: KeyError: 'n_max_sc_steps is not a valid setting' I don't know whether I had made any mistake in my input file or the file I sbatch my command to the cloud supercomputer My ozone.json file is

[QE-users] error in produce pseudopotentials

Dear all I am trying to make my pseudopotentials by using QE7.2 under the guide of https://github.com/dalcorso/pslibrary?tab=readme-ov-file , however, I failed. Firstly, I inserted the path to the QE_path file. The file reads: #!/bin/bash PWDIR='/public3/home/scg9084/wzy/qe-7.2-new' Then

[QE-users] puzzle on homo higher than lumo

Dear all I am trying to calculate metallic oxide(CoO). However, I have some puzzle in writing vcrelax.in file. As the experience shows that CoO is insulator, my vcrelax.in file is showed in the following lines, I calculate it as insulator calculation='vc-relax'

[QE-users] Fail to generate lead.mmn and lead.amn file

Dear all, I am trying to run the examples given in QE tutorial 2022 by QE7.2 on the cloud supercomputing system, but I meet some problem. I am doing the fourth step of Day1 exercise6. However, when the program finished, it didn't generate lead.mmn and lead.amn which is supposed to be generated.

[QE-users] Fail in using bands.x

Dear all Thank you for your help last time. I am trying to run the example given in QE tutorial 2022 by using QE7.2, but I meet some problem. My input file is: prefix = 'si' outdir = 'out/' filband = 'bands.dat' lsym = .false. / and the file I sbatch task to the cloud

Re: [QE-users] Fail to run an example given in QE tutorial 2022

s in the srun. > Try the following. > > srun -n 2 bands.x bands.out > > > > 2024/02/23 16:51、wangzongyi via users > > のメール: > > > > srun -n 128 bands.x bands.out > > > > > > 西館数芽 > Kazume NISHIDATE Ph.D > > Department of Systems

[QE-users] Fail to run an example given in QE tutorial 2022

Dear all I am facing some trouble when trying to run an example given in QE tutorial 2022. I am running exercise 0 of day1 by QE7.2. My input file is bands.in prefix = 'si' outdir = './out' filband = 'si_bands_pbe' lsym = .false. / and the file to sbatch my command writes

[QE-users] Fail in test cut off energy

Dear all I am trying to test cut off energy using a shell.This is the file I input #!/bin/bash #SBATCH -p amd_512 #SBATCH -N 1 #SBATCH -n 64 source /public3/soft/modules/module.sh module load mpi/intel/17.0.7-thc export PATH=/public3/home/scg9084/wzy/qe-6.6/qe6.6-install/bin:$PATH

[QE-users] How to deal with a couple files

Dear all I am trying to QE to deal with several files on the parallelization system, I have already succeed in testing a single file. This is my Si.scf.in file calculation='scf', restart_mode='from_scratch', prefix='si', pseudo_dir='./' outdir='../tmp/', / ibrav=2, celldm(1)=10.2625, nat=2,

[QE-users] Fail to generate my pseudopotential

Dear all I am trying to generate my pseudopotential under the guide of QE's website https://dalcorso.github.io/pslibrary/pslibrary_help.html. I first print './configure' under the directory of /public3/home/scg9084/wzy/qe-6.6 after the program is finished, I entered'make dir'

[QE-users] Too few bands

Dear all Thank you for your help, after revise my scf.in file, I am facing another problem, the program told me that I have too few bands: Error in routine check_para_diag (4): Too few bands for required ndiag what should I do. This is my Si.scf.in file calculation='scf',

[QE-users] Si.scf

Dear all I am new to QE, I have just tried to test my first calculation file by using QE6.6. However, the program broke down, I don't what happened, could you please help me? my input file is calculation='scf', restart_mode='from_scratch', prefix='si', pseudo_dir='./' outdir='../tmp/', /