[QE-users] Puzzle in using Wannier90 to compare with the result obtained by qe7.3
Dear all I'm trying to use run the tutorial example9 given by wannier90 to compare the result given this two software. However, I am puzzled by the label of bands. Firstly, I used qe7.3 to calculate the k-resolved DOS ,after calculation, I used the command to check the label of different electronic orbits grep '[a-zA-Z]' batio3.k.projwfc_up and I obtained the following information: 11 Ba 5S 101 21 Ba 5P 211 31 Ba 5P 212 41 Ba 5P 213 51 Ba 6S 301 62 Ti 3S 101 72 Ti 3P 211 82 Ti 3P 212 92 Ti 3P 213 102 Ti 4S 301 112 Ti 3D 421 122 Ti 3D 422 132 Ti 3D 423 142 Ti 3D 424 152 Ti 3D 425 163 O2S 101 173 O2P 211 183 O2P 212 193 O2P 213 204 O2S 101 214 O2P 211 224 O2P 212 234 O2P 213 245 O2S 101 255 O2P 211 265 O2P 212 275 O2P 213 after that, I followed the process of wannier90 to rerun the calculation,but I am puzzled by the command in the .win file, which writes: !here we exclude all bands except the O2p bands exclude_bands : 1,2,3,4,5,6,7,8,9,10,11 I can't understand what this line means. As I shown before, the bands except the O2p bands in QE7.3 should be 1, 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,20,24. But the tutorial shows only 1,2,3,4,5,6,7,8,9,10,11 should be exclude when calculate wannier90. What is the difference between the band label of QE7.3 and Wannier90? Could you please tell me? Thank you very much! Zongyi Wang___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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] 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 > al_vc_relax.out pw.x < al_scf.in > al_scf.out pw.x < al_nscf.in > al_nscf.out dos.x < al_dos.in > al_dos.out pw.x < al_bands.in > al_bands.out bands.x < al_bands_pp.in > al_bands_pp.out projwfc.x < al_projwfc.in > al_projwfc.out and I finally use the python shell to draw the projected density of states. However, the picture expressed is different from the picture given in the example. Then I cut down several steps, I submitted pw.x < al_scf.in > al_scf.out pw.x < al_nscf.in > al_nscf.out projwfc.x < al_projwfc.in > al_projwfc.out followed by the python shell. What is different? The picture output by the program become correct! This really puzzled me. I am wondering whether there is some calcalation steps which can be never put into a single file(the same dictory) or they will influence the correction of the each other? Could you please help me? Thank you very much! Zongyi Wang___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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] 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 pp.bands.out (Nb3SiTe8_bands.dat Nb3SiTe8_bands.dat.gnu Nb3SiTe8_bands.dat.rap is obtained after this step while Nb3SiTe8_bands.dat.rap is an empty file) srun -n 2 projwfc.x projwfc.out (Nb3SiTe8_proj.dat.projwfc_up is obtained after this step) After that, I used the code provided by DFTtoolbox to draw my fatband plot. I used the postproc.py file given in the webside DFTtoolbox/build/lib/DFTtoolbox/postproc.py at master · pipidog/DFTtoolbox · GitHub I haven't made any change to the code. I changed some parameter of the file qe_pp.py this is my code (Nb3SiTe8_proj.dat.projwfc_up is the file I obtained in the fouth step) import postproc import os # Parameter run_task=[1,2,3,4] wkdir=os.path.dirname(os.path.realpath(Nb3SiTe8_proj.dat.projwfc_up)) # band_read & fatband_read Ef=8.65 #band_plot kdiv=[15,7,5,15,13,9,5,10,9,1] klabel=['$\Gamma$','X','W','K','$\Gamma$','L','U','W','L','K'] Ebound=[-5,5] #fatband_plot state_grp=[['1:1/2/a/a'],['2:2/1/a/a']] # Main pp=postproc(wkdir) for task in run_task: if task==1: #'band_read': pp.band_read(Ef=Ef,bandfile='pw.bands.out') elif task==2: #'band_plot': pp.band_plot(kdiv=kdiv,klabel=klabel,Ebound=Ebound) elif task==3: #'fatband_read': pp.fatband_read(Ef=Ef,projout='projwfc.fat.out',projprefix='fatband') elif task==4: #'fatband_plot': pp.fatband_plot(state_grp=state_grp,kdiv=kdiv,klabel=klabel,Ebound=Ebound) elif task==5: #pdos_read: pp.pdos_read(Ef=Ef) elif task==6: pp.pdos_plot(state_grp=state_grp,Ebound=Ebound) However, the fatband haven't been draw. I only obtained another python file postproc.cpython-37.pyc what's wrong? Where should I change? Or what should I write to obtain the fatband plot? Could you please help me? Thank you very much! Zongyi Wang ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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] 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.)
However, I don't konw where should I put this -pd .true. command.
My input file reads:
{
"workflow": {
"functional": "ki",
"base_functional": "lda",
"method": "dscf",
"mp_correction": false,
"init_orbitals": "mlwfs",
"alpha_guess": 0.077,
"orbital_groups": [0, 0, 0, 0, 1, 1, 1, 1],
"pseudo_library": "pseudo_dojo_standard",
"from_scratch": true
},
"atoms": {
"cell_parameters": {
"periodic": true,
"ibrav": 2,
"celldms": {"1": 10.2622}
},
"atomic_positions": {
"units": "crystal",
"positions": [["Si", 0.00, 0.00, 0.00],
["Si", 0.25, 0.25, 0.25]]
}
},
"kpoints": {
"grid": [2, 2, 2],
"offset": [0, 0, 0],
"path": "LGXKG"
},
"calculator_parameters": {
"ecutwfc": 20.0,
"pw": {
"system": {
"nbnd": 20
}
},
"w90": {
"bands_plot": true,
"projections": [[{"fsite": [ 0.25, 0.25, 0.25 ], "ang_mtm": "sp3"}],
[{"fsite": [ 0.25, 0.25, 0.25 ], "ang_mtm":
"sp3"}]],
"dis_froz_max": 10.6,
"dis_win_max": 16.9
},
"ui": {
"smooth_int_factor": 4
}
},
"plotting": {
"Emin": -15,
"Emax": 10,
"degauss": 0.2
}
}
and the file I sbatch my command is:
#!/bin/bash
#SBATCH -p amd_512
#SBATCH -N 1
#SBATCH -n 128
source /public3/soft/modules/module.sh
module purge
module load anaconda/2023.07-2-hxl
source activate koopmans-env
source ~/venvs/koopmans/bin/activate
module load hdf5/1.10.4-parallel-icc18 libxc/4.3.4-icc18-lcc
export PATH=/public3/home/scg9084/wzy/qe-7.2/install-ls/bin:$PATH
export PATH=/public3/home/scg9084/wzy/qe-7.2-new/qe-install/bin:$PATH
#export
LD_LIBRARY_PATH=/public3/home/scg9084/wzy/wzy/qe-7.2/libxc-6.2.2/install/lib:$LD_LIBRARY_PATH
export PARA_PREFIX="srun"
export PARA_POSTFIX="-n 128"
koopmans si.json
Where should I add -pd .true.? Or am I supposed to change other places?
Could you please help me? Thank you very much!
Zongyi Wang
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
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[QE-users] Fail in running koopmans
Dear all
I am running the Koopmans example using QE7.2 but I am troubled with the
error it shows:
KeyError: 'n_max_sc_steps is not a valid setting'
I don't know whether I had made any mistake in my input file or the file I
sbatch my command to the cloud supercomputer
My ozone.json file is showed in the following lines:
{
"workflow": {
"functional": "ki",
"method": "dscf",
"init_orbitals": "kohn-sham",
"from_scratch": true,
"n_max_sc_steps": 1,
"pseudo_library": "sg15"
},
"atoms": {
"cell_parameters": {
"vectors": [[8.1738, 0.0, 0.0],
[0.0, 6.0, 0.0],
[0.0, 0.0, 6.66]],
"units": "angstrom",
"periodic": false
},
"atomic_positions": {
"units": "angstrom",
"positions": [
["O", 4.0869, 3.0, 2.89],
["O", 5.1738, 3.0, 3.55],
["O", 3.0, 3.0, 3.55]
]
}
},
"calculator_parameters": {
"ecutwfc": 50.0,
"ecutrho": 200.0,
"nbnd": 10
}
}
and the file I sbatch my command reads:
#!/bin/bash
#SBATCH -p amd_512
#SBATCH -N 1
#SBATCH -n 128
source /public3/soft/modules/module.sh
module load anaconda/2023.07-2-hxl
source activate koopmans-env
source ~/venvs/koopmans/bin/activate
module load hdf5/1.10.4-parallel-icc18 libxc/4.3.4-icc18-lcc
export PATH=/public3/home/scg9084/wzy/qe-7.2/qe-install/bin:$PATH
export PATH=/public3/home/scg9084/wzy/qe-7.2-new/koopmans/bin:$PATH
export PARA_PREFIX="srun"
export PARA_POSTFIX="-npool 128"
koopmans ozone.json
I don't know why the program shows the error. Could you please help me?
Thank you very much!
Zongyi Wang
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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users mailing list users@lists.quantum-espresso.org
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[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 I input my command : . ./make_all_ps however, the program shows: .../public3/home/scg9084/wzy/qe-7.2-new/bin/ld1.x: error while loading shared libraries: libmkl_intel_lp64.so: cannot open shared object file: No such file or directory I can't understand what it means, could you help me? Thank you very much Zongyi Wang___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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] 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'
restart_mode='from_scratch',
prefix='CoO'
pseudo_dir = '../../files/pseudo'
outdir='./tmp'
verbosity='high'
etot_conv_thr = 1.0D-4
forc_conv_thr = 1.0D-3
/
ibrav = 0,
celldm(1) = 8.00,
nat = 4,
ntyp = 3,
ecutwfc = 50.0
ecutrho = 400.0
nspin = 2
tot_magnetization=0.00
occupations = 'fixed',
nbnd = 28
/
conv_thr = 1.d-10
startingwfc ='file'
startingpot ='file'
/
ion_dynamics = 'bfgs'
/
cell_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Co1 58.933194 co_pbesol_v1.2.uspp.F.UPF
Co2 58.933194 co_pbesol_v1.2.uspp.F.UPF
O15.999 O.pbesol-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS {crystal}
Co1 0. 0. 0.
Co2 0.5000 0.5000 0.5000
O0.2500 0.2500 0.2500
O0.7500 0.7500 0.7500
CELL_PARAMETERS {alat}
0.570726115 0.570726115 1.031099100
0.570726115 1.031099100 0.570726115
1.031099100 0.570726115 0.570726115
K_POINTS {automatic}
6 6 6 0 0 0
HUBBARD {ortho-atomic}
U Co1-3d 6.7553
U Co2-3d 6.7553
however, the outfile shows that
highest occupied, lowest unoccupied level (ev):14.3247 13.7975
I am puzzled, what happened, why is homo higher than lumo? is my calculation
correect? Or should I regard the system as matel when calculate varelax?
Thank you very much___
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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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[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. This is my file to sbatch the command #!/bin/bash #SBATCH -p amd_512 #SBATCH -N 1 #SBATCH -n 1 source /public3/soft/modules/module.sh module load mpi/intel/17.0.7-thc export PATH=/public3/home/scg9084/wzy/wannier90-3.1.0:$PATH srun pw2wannier90.x < 05_pw2wan.in > pw2wan.out my lead.win file is given in the attached file which is same to the file given in the tutorial. What happened? Where should I change? Could you please help me? Thank you very much! lead.win Description: Binary data ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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] 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 supercomputing system reads: #!/bin/bash #SBATCH -p amd_512 #SBATCH -N 1 #SBATCH -n 128 source /public3/soft/modules/module.sh module load hdf5/1.10.4-parallel-icc18 libxc/4.3.4-icc18-lcc export PATH=/public3/home/scg9084/wzy/qe-7.2-new/qe-install-1/bin:$PATH srun -n 128 bands.x -pd .true. < 03_bandsx.in > 03.bands.out but the program shows error: Error in routine diropn (3): wrong record length When I delete -pd .true. in the last line of the sbatch file, the program shows Program BANDS v.7.2 starts on 29Feb2024 at 22:48:56 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); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); 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 128 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 128 492295 MiB available memory on the printing compute node when the environment starts Reading xml data from directory: out/si.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want the program just ended here, there must be something missed. I don't know what happened. Could you please help me? Thank you very much! ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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] Fail to run an example given in QE tutorial 2022
Thank you for your help. However, your suggestion haven't solve the problem, the calculation environment I use is a supercomputing cloud environment. In this environment, the core is default to be 128, if the number is less then 128, system will regard it as 128. So I can't reduce the cores. > -原始邮件- > 发件人: "Kazume NISHIDATE" > 发送时间: 2024-02-23 15:59:00 (星期五) > 收件人: "Quantum ESPRESSO users Forum" > 抄送: > 主题: Re: [QE-users] Fail to run an example given in QE tutorial 2022 > > Hi, > > You should reduce the number of cores 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 Innovation Engineering, > Graduate School of Science and Engineering, Iwate University > 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN > Phone:+81-19-621-6391 > kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp > https://sites.google.com/site/nisidatelab/ > > ___ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > ___ > 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 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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] 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 #!/bin/bash #SBATCH -p amd_512 #SBATCH -N 1 #SBATCH -n 128 source /public3/soft/modules/module.sh module load hdf5/1.10.4-parallel-icc18 libxc/4.3.4-icc18-lcc export PATH=/public3/home/scg9084/wzy/qe-7.2/qe-install/bin:$PATH srun -n 128 bands.x bands.out the bands.out file reads Program BANDS v.7.2 starts on 23Feb2024 at 15:19: 8 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); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); 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 128 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 128 495897 MiB available memory on the printing compute node when the environment starts Reading xml data from directory: ./out/si.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want I haven't find out the rest part of the file it showed in the tutorial video! The tutorial course shows there should be a output file named si_bands_pbe.gnu , however, I can't find out this file either. What happened? Could you please help me? Thank you very much! ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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] 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
name='Si.ecut'
n=9;s=1;
for ecut in 4 6; do
rho=720;
cat > $name.$ecut.in << EDF
calculation='scf',restart_mode='from_scratch',
prefix='si',
pseudo_dir='./'
outdir='../tmp/',
/
ibrav=2,
celldm(1)=10.2625,
nat=2,
ntyp=1,
ecutwfc=${ecut},
ecutrho=${rho},
/
mixing_beta=0.7,
conv_thr=1d-8
/
ATOMIC_SPECIES
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS alat
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS automatic
${n} ${n} ${n} ${s} ${s} ${s}
EDF
srun -n 64 pw.x -nd 1 <$name.$ecut.in>$name.$ecut.out
awk '/\!/ {E=$5} $1=="PWSCF" {printf"%4d %s %s\n",'$ecut',E,$3}' \
$name.$ecut.out >> calc-ecut.dat
done
However, the proogram build up several files:
CRASH Si.ecut.4.out Si.ecut.6.out Siecut.sh
make.sh
Si.ecut.4.in Si.ecut.6.in Si.pbe-n-rrkjus_psl.1.0.0.UPF calc-ecut.dat
slurm-11458803.out
the file Si.ecut.4.out shows:
Error in routine allocate_fft (1):
wrong ngms
What happened? Could you please help me?
Your Since
Zongyi Wang
___
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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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[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,
ntyp=1,
ecutwfc=60.0,
ecutrho=720.0,
/
mixing_beta=0.7,
conv_thr=1d-8
/
ATOMIC_SPECIES
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS alat
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS automatic
4 4 4 1 1 1
and this is the file I sbatch
#!/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:$PATH
srun -n 64 pw.x -nd 1 < Si.scf.in >Si.scf.out
the program succeed
However,when I try to chsnge ecutwfc into 4 8 12 16 and so on, I write another
file
#!/bin/bash
#SBATCH -p amd_512
#SBATCH -N 1
#SBATCH -n 64
source /public3/soft/modules/module.sh
module load mpi/intel/17.0.7-thc
export PATH=/public3/home/scg9084/wzy/qe-6.6/qe6.6-install/bin:$PATH
name='Si.ecut'
n-9;s=1;
for ecut in 4 8 12 16 20 24; do
cat > $name.$ecut.in << EDF
calculation='scf',
restart_mode='from_scratch',
prefix='si',
pseudo_dir='./'
outdir='../tmp/',
/
ibrav=2,
celldm(1)=10.2625,
nat=2,
ntyp=1,
ecutwfc=${ecut},
ecutrho=720.0,
/
mixing_beta=0.7,
conv_thr=1d-8
/
ATOMIC_SPECIES
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS alat
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS automatic
${n} ${n} ${n} ${s} ${s} ${s}
EDF
srun -n 64 pw.x -nd 1 <$name.$ecut.in>$name.$ecut.out
awk '/\!/ {E=$5} $1=="PWSCF" {printf"%4d %s %s\n",'$ecut',E,$3}' \
$name.$ecut.out >> calc-ecut.dat
done
but the program break down this time, and it showa error
sbatch: error: Batch script contains DOS line breaks (\r\n)
sbatch: error: instead of expected UNIX line breaks (\n).
what should I do to sbatch different ecutwfc?
Could you please help me?
Your since
Zongyi Wang
___
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[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' ,however, the program shows Error: Assumed-shape array 'zmat' at (1) cannot be an argument to the procedure 'c_loc' because it is not C interoperable xmltools.f90:797.18: cp = c_loc(zvec) 1 Consequently, I write the path of the main QE directory in the file QE_path, after that ,I enter pbe file and print . ../make_ps but after a few moments, I gained an empty pseudopotential file What happened?Could you please help me? Thank you very much Your since Zongyi Wang .___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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] 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', restart_mode='from_scratch', prefix='si', pseudo_dir='./' outdir='../tmp/', / ibrav=2, celldm(1)=10.2625, nat=2, ntyp=1, ecutwfc=60.0, ecutrho=720.0, / mixing_beta=0.7, conv_thr=1d-8 / ATOMIC_SPECIES Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS alat Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS automatic 4 4 4 1 1 1 Thank you for your help___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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] 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/', / ibrav=2, celldm(1)=10.2625, nat=2, ntyp=1, ecutwfc=60.0, ecutrho=720.0, / mixing_beta=0.7, conv_thr=1d-8 / ATOMIC_SPECIES Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS(alat) Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS automatic 4 4 4 1 1 1 and the pseudopotential I choose is Si.pbe-n-rrkjus_psl.1.0.0.UPF the final result is Error in routine init_pos (1): atomic position info missing and more information is in the following file. Could you please help me? Thank you very much Si.scf.out Description: Binary data ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ 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
