Re: [QE-users] open_grid.x with ibrav =4 error
After generating k points grid with open_grid.x, when i do pw2wan, i encounter an error like numk= 144 iknum= 38 This could happen if the list of k-points that you provide to "wannier90.x -pp" is not the same that was produced by open_grid.x Did you copy the list of k-points printed from open_grid.x verbatim into the input of wannier90, and only afterward run "wannier90.x -pp" ? hth -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05___ 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] sfc calculation for ROY structures
Hi Nikos,
energies are relative, so nothing wrong in principle. But you cannot do
anything meaningful if you do not study first materials simulations and
electronic-structure methods, and try out some simple cases.
A few pointers:
https://www.materialscloud.org/learn/sections/VNL7RL/a-gentle-introduction-to-dft-calculations-april-2020
https://www.materialscloud.org/learn/sections/lfYatW/hpc-and-high-throughput-materials-modeling-ictp-trieste-2017
https://ocw.mit.edu/courses/3-320-atomistic-computer-modeling-of-materials-sma-5107-spring-2005/
nicola
On 23/03/2024 18:03, Nikos Galanakis wrote:
Hi All,
I am very new to DFT calculations and Quantum Espresso. I am using the
Quantum Mobile Aiida Quantum Espresso distribution to perform scf
DFT-D3 calculations for ROY structures, however the energy I am getting
is very low (~-4 eV). The parameters file for the calculation is the
following:
parameters = {
'CONTROL': {
'calculation': 'scf',
},
'SYSTEM': {
'ecutwfc': 47., # wave function cutoff in Ry based on the values
of the SSSP pseudpotentials
'ecutrho': 360., # density cutoff in Ry based on the values of the
SSSP pseudpotentials
'vdw_corr': 'DFT-D3',
},
}
I have also selected a 4x4x4 kpoints mesh.
Can you provide any insights of what is going wrong?
Many thanks!
Nikos
___
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
--
--
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Head, Laboratory for Materials Simulations, Paul Scherrer Institut
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact
___
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] sfc calculation for ROY structures
Hi All,
I am very new to DFT calculations and Quantum Espresso. I am using the
Quantum Mobile Aiida Quantum Espresso distribution to perform scf DFT-D3
calculations for ROY structures, however the energy I am getting is very
low (~-4 eV). The parameters file for the calculation is the following:
parameters = {
'CONTROL': {
'calculation': 'scf',
},
'SYSTEM': {
'ecutwfc': 47., # wave function cutoff in Ry based on the values of
the SSSP pseudpotentials
'ecutrho': 360., # density cutoff in Ry based on the values of the
SSSP pseudpotentials
'vdw_corr': 'DFT-D3',
},
}
I have also selected a 4x4x4 kpoints mesh.
Can you provide any insights of what is going wrong?
Many thanks!
Nikos
___
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] open_grid.x with ibrav =4 error
Dear Sir/Madam, After generating k points grid with open_grid.x, when i do pw2wan, i encounter an error like numk= 144 iknum= 38 %% Error in routine pw2wannier90 (144): Wrong number of k-points The input file is attached here, calculation = 'scf' !etot_conv_thr = 1.00d-05 !forc_conv_thr = 1.00d-04 outdir = './out/' prefix = 'vse2' pseudo_dir = '/scratch/saransha/' !tprnfor = .true. !tstress = .true. verbosity = 'high' / ibrav=4, celldm(1)=6.3780335403d0, celldm(3)=4.4442995932d0, nat=3, ntyp=2, nspin = 2 ecutwfc=50, ecutrho=400, Hubbard_U(1) = 2, lda_plus_u= .true., lda_plus_u_kind = 0, U_projection_type = 'ortho-atomic' occupations = 'smearing' smearing = 'gaussian' degauss=0.01d0, starting_magnetization(1) = 3.8461538462d-01 / conv_thr=1d-012, mixing_beta=0.7d0, / ATOMIC_SPECIES V 50.9415 V.pbe-spnl-kjpaw_psl.1.0.0.UPF Se 78.96 Se.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS (crystal) V-0.00 -0.000.500952 Se0.3367930.6735810.3937813351 Se0.3367820.6735670.6062186649 K_POINTS automatic 12 12 1 0 0 0 Waiting for your kind response * * * D I S C L A I M E R * * * This e-mail may contain privileged information and is intended solely for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail in error and destroy it from your system. Though considerable effort has been made to deliver error free e-mail messages but it can not be guaranteed to be secure or error-free as information could be intercepted, corrupted, lost, destroyed, delayed, or may contain viruses. The recipient must verify the integrity of this e-mail message. ___ 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 in running Koopmans
Dear Zongyi Wang - this below from Edward Linscott:
To resolve this issue, decrease the total number of nodes allocated to
this job; 128 is excessive. (We plan to make the workflow deal more
intelligently with cases such as these -- see e.g.
https://github.com/epfl-theos/koopmans/issues/196)
You mighy want to ask any further questions about the koopmans code to
the dedicated mailing list https://groups.google.com/g/koopmans-users -
but of course it's welcome also here.
nicola
On 23/03/2024 08:29, wangzongyi via users wrote:
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
___
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
--
--
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Head, Laboratory for Materials Simulations, Paul Scherrer Institut
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact
___
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
___
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
