Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation?

t/tutorials/index.html > > Cheers, > Lorenzo > > > Lorenzo Bastonero > > PhD Student > U Bremen Excellence Chair, > Bremen Center for Computational Materials Science, > and MAPEX Center for Materials and Processes > > University of

Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation?

.aps.org/prb/abstract/10.1103/PhysRevB.103.045141 > > > > Yes, generally, one should also redo the vc-relax calculations using > > updated U and V values using DFT+U+V. But if, for example, one wants > > to work with the fixed geometry (e.g. the experimental one), then >

Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation?

CH-5232 Villigen, Switzerland > +41 56 310 62 14 > https://www.psi.ch/en/lms/people/iurii-timrov > -- > *From:* users on behalf of > ROBERT MIKHAIL GUZMAN ARELLANO via users > > *Sent:* Thursday, September 26, 2024 17:34 > *To:* users@lists.quantum

[QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation?

Dear members, I am starting to work in DFT U+V making calculations with pw.x and hp.x of Quantum Espresso package. So my question is: In order to calculate the U and V values with hp.x. What is the path to follow? At his time. I am doing these steps. 0. Calibrate pseudo potentials, k-points, an

[QE-users] Regarding query on DOS/Bands calculation

Can I do DOS/Bands/Optical calculation directly after scf calculation if I choose dense grid like 10×10×10 or it is mandatory to do the nscf and then go for DOS/bands/optical?...Pls reply. BINOY -- *Disclaimer: *This email and any files transmitted with it are confidential and intended solely

Re: [QE-users] Doubt regarding choice of conv_thr

Yes, one should take into account the number of ions or electrons - a good starting point for a given system is given by the QE Input generator (soon to be updated with our latest refined protocols): https://www.materialscloud.org/work/tools/qeinputgenerator n

[QE-users] Relaxation: bfgs failed after 4 scf cycles and 3 bfgs steps, convergence not achieved

Dear QE users & devs! We get the same error using different pseudopotentials (SSSP, LDA, PBEsol) at the final steps of the structure relaxation. I mean the message:     bfgs failed after   4 scf cycles and   3 bfgs steps, convergence not achieved      (criteria: energy <  1.0E-08 Ry, force < 

[QE-users] parallel parameter in qe

Dear all, I'm currently trying to calculate the 'scf' of a supercell with 100 atom using the k-points of 2*2*1. My CPU is single node, 36 cores with a dual channel configuration, and the memory capacity is sufficiently ample. How should I set the parallel parameters for submitting tasks to save t

[QE-users] [SPAM] AW: AW: Fourier Transform of Local Pseudopotential and G=0 limit

gt; "alpha Z" term. Of course, one sets V_H(G=0)=0. > 2. The local potential V(r) behaves as -Ze^2/r for large r, making direct > computation of V(G) problematic. One removes the long-range behavior by > adding to V(r) a function f(r)=Ze^2 erf(r)/r in real space; performs the &

Re: [QE-users] Convergence issue in relaxation calculation

Be careful translating VASP input files directly into QE because the implementation details can differ, so just converting the units isn’t enough. electron_maxtep = 3000 —> if you can’t converge in a couple hundred steps, you should really take a step back and assess what your system is doing. Yo

Re: [QE-users] Adsorption calculation using Quantum ESPRESSO

google.com/view/giovanni-cantele/home Il giorno ven 30 ago 2024 alle 17:55 Akhil g.nair via users ha scritto: Dear QE users, Following is the input to the adsorption of Cl on Cr2O3, where a slab is created in the direction <001>: "&CONTROL    calculation   = "rel

Re: [QE-users] Adsorption calculation using Quantum ESPRESSO

taly > <https://www.google.com/maps/search/6+Via+Cintia,+I-80126,+Napoli,+Italy?entry=gmail&source=g> > e-mail: giovanni.cant...@spin.cnr.it > Phone: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: h

Re: [QE-users] Adsorption calculation using Quantum ESPRESSO

Dear QE users, Following is the input to the adsorption of Cl on Cr2O3, where a slab is created in the direction <001>: "&CONTROL    calculation   = "relax"    forc_conv_thr =  1.0e-03    max_seconds   =  8.64000e+05    nstep         = 501    pseudo_dir    = "."/ &SYSTEM    constrained_magn

[QE-users] Adsorption calculation using Quantum ESPRESSO

Dear QE users, I was trying to calculate the adsorption energy of Cl on Cr2O3 using the following methodology : "Adsorption calcs using Quantum ESPRESSO" | | | | | | | | | | | Adsorption calcs using Quantum ESPRESSO I already built a copper surface using BURAI and I used an SCF calc

[QE-users] Error in routine spinor (1)

Dear all I am trying to compute a system with spin-orbit couple by using QE7.3. However, I am stopped by some problem when doing scf calculation. This is my scf.in file. &CONTROL calculation = 'scf' etot_conv_thr = 1.00d-04 forc_conv_thr = 1.00d-04 outdir =

[QE-users] Negative phonon frequency

Dear Users and Developers, I'm trying to calculate the phonon and electron-phonon properties of a simple conventional superconductor. I followed the standard procedure using pw.x -> ph.x -> q2r -> matdyn.x -> lambda.x. This led to an unexpected situation. In the elph_dir directory, the values i

[QE-users] Properly linking Environ3.0 module to QE v7.0

Hello, I have successfully compiled and ran quantum espresso v6.4 pw.x executable. I thought I successfully linked the Environ module within the QE directory but get the following error message when reading my *.in during a pw.x run: Warning: card &ENVIRON ignored Warning: card ENVIRON_TYPE

Re: [QE-users] About Gridding Complex-Valued Wavefunctions for Spectroscopy Calculations

Hello Barry, The complex wavefunction coefficients are stored in the .dat files. You got one complex coefficient per reciprocal lattice vector. The reciprocal lattice vectors have a radial cut-off defined by the ecutwfc input parameter. For gamma-only calculations only half of the coefficients

[QE-users] [SPAM] AW: Fourier Transform of Local Pseudopotential and G=0 limit

e^2/r for large r, making direct computation of V(G) problematic. One removes the long-range behavior by adding to V(r) a function f(r)=Ze^2 erf(r)/r in real space; performs the Fourier transform; subtracts out f(G)=4\pi Z e^2 exp(-G^2)/\Omega G^2 or something like that from V(G). All this applie

[QE-users] Force (energy) relaxation threshold for elastic & phonon calculation: your experience

Dear QE users! I'm new in QE. Could you share your own experience of calculating elastic constants and phonons in dielectrics?  As far as I understand, the result will depend on the following components: 1) Preliminary structure relaxation. What are the acceptable basic parameters, for example,

[QE-users] [SPAM] Fourier Transform of Local Pseudopotential and G=0 limit

Hello everyone, In /upflib/vloc_mod.f90 the Fourier transform of the local pseudopotential V_loc is calculated. My question is about how one can derive the G=0 term

Re: [QE-users] Initial density and wfc guesses from a converged calculation with coarser k mesh

As far as I know, this is only supported for the density/potential. The density is stored in real space and can be Fourier transformed to your finer k-grid (Fourier interpolation, more or less). The wave functions, on the other hand, are stored in k-space so there is no straightforward way to ch

[QE-users] calculating Gibbs Free Energy

Dear all, I am trying to calculate the GIbbs Free Energy of a 5x5 monolayer MoS2. My input files are the scf calc input files and the thermo_control, which only has the following inside: &INPUT_THERMO what='mur_lc_t', /

[QE-users] Problems with symmetry and accuracy thermo_pw calculation

Hello! Please help with the following. I got the result of calculating the elastic constants of LKBO (orthorhombic, P212121, Space group 19) using thermo_pw (what='scf_elastic_constants', 'elastic algorithm = 'advanced'). The calculation was done, but I found 2 problems: 1) the resulting matrix

Re: [QE-users] [SPAM] Re: Error in Phonon calculation while considering DFT-D3 corrections

I belive dft-d2 use Grimme D2 parametrization, not D3 parametrization. So the results will be similar but not identical. From: users on behalf of Ghosh, Prasenjit Sent: Monday, August 19, 2024 12:44:56 PM To: users Subject: [SPAM] Re: [QE-users] Error in Phonon

Re: [QE-users] Restarting Interrupted SCF Calculations

Dear Wenusara Check quantum espresso input file description page for PW.x calculations to restart the calculations where it stopped. If you are impatient then use restart_mode = 'restart' instead of default string 'scratch'. Regards Ramesh Assistant Professor GITAM University India On Sun, Aug 18,

Re: [QE-users] Error during dielectric constant calculation with epsilon.x

Dear Maria, if it's epsilon infinity you are interested in, the phonon code should calculate it with USPP or PAW, you could could use the electric enthalpy (see e.g. https://aiida-vibroscopy.readthedocs.io/). nicola On 14/08/2024 12:25, Lorenzo Paulatto wrote: Hello

[QE-users] Puzzle in calculate bandstructure

Dear all I am trying to calculate the band structure of Bi2Se3 in the procession below: 1.mpirun -np $SLURM_NTASKS pw.x < scf.in > scf.out 2.mpirun -np $SLURM_NTASKS pw.x < bands.in > bands.out 3.mpirun -np $SLURM_NTASKS bands.x < pp.bands.in > pp.bands.out However, after I finished this

[QE-users] Nickel slab not converging with SSSP efficiency.

Dear users and developers, Today I attempted to perform small calculations on pure transition metal slabs (Pt, Ni, Pd,…) with an oxygen adsorbed. I used the SSSP efficiency library with default ecutwfc etc… the nickel slab does not want to converge (input below). Changing “assume_isolated” to “

Re: [QE-users] Help for compilation with Nvidia HPC SDK

ackend enabled too. Whether > to use the internal one or FFTW3 should not make much difference, since all > the main stuff runs on gpu (therefore calling cuFFT). > In a CPU run the FFTW3 backend is faster than the internal one, but, as I > said, in a GPU run it should be quite irrelevant. > Cheers, > > F

Re: [QE-users] Help for compilation with Nvidia HPC SDK

ain stuff runs on gpu (therefore calling cuFFT). > In a CPU run the FFTW3 backend is faster than the internal one, but, as I > said, in a GPU run it should be quite irrelevant. > Cheers, > > Fabrizio > CNR IOM > -- > *From:* users on behalf of > M

[QE-users] Help for compilation with Nvidia HPC SDK

Dear all, I am trying to compile the 7.3.1 version of Quantum Espresso using the last Nvidia HPC SDK (24.7) on Ubuntu 24.04. I am configuring as follows: export BLAS_LIBS='-L/opt/nvidia/hpc_sdk/Linux_x86_64/2024/math_libs/lib64 -lcublas -lcublasLt -L/opt/nvidia/hpc_sdk/Linux_x86_64/2024/compilers

[QE-users] [SPAM] Re: GPU version gives different result from CPU version

Dear Omar and Ivan, I tried the several the setup you mentioned. Changing the startingwfc=“atomic” did not make difference, so it is not the starting point problem. However making the cpu parallel setting the same as gpu will give the same result as gpu. In all the other cpu calculation I use

[QE-users] Problem with the matrix

Dear all Thank you for your help last time, I am facing some problem in running QE7.3 to calculate Bi2Se3. My input file reads: &CONTROL calculation = 'scf' etot_conv_thr = 5.00d-05 forc_conv_thr = 1.00d-04 outdir = './out/' prefix = 'Bi2Se3' pseudo_

[QE-users] [SPAM] Re: GPU version gives different result from CPU version

ion when posting to the mailing list. On Jul 29, 2024 at 11:20:07 AM, Shimin ZHANG via users mailto:users@lists.quantum-espresso.org>> wrote: Dear QE developers, I am running a PBE0 scf calculation on NERSC gpu. I found my gpu result are different from cpu result. I tested different cpu

[QE-users] [SPAM] Re: GPU version gives different result from CPU version

my NERSC builds of QE 7.3. Sharing the information I suggested above may allow other people to help. Omar A. Ashour UC Berkeley P.S. Please include your affiliation when posting to the mailing list. On Jul 29, 2024 at 11:20:07 AM, Shimin ZHANG via users mailto:users@lists.quantum-espresso.org

Re: [QE-users] GPU version gives different result from CPU version

too expensive to try myself with my NERSC builds of QE 7.3. Sharing the information I suggested above may allow other people to help. Omar A. Ashour UC Berkeley P.S. Please include your affiliation when posting to the mailing list. On Jul 29, 2024 at 11:20:07 AM, Shimin ZHANG via users < us

[QE-users] GPU version gives different result from CPU version

Dear QE developers, I am running a PBE0 scf calculation on NERSC gpu. I found my gpu result are different from cpu result. I tested different cpu installation on different clusters and it gives Bandgap=3.0945 eV and !! total energy = -41479.47524618 Ry . With gpu version I got bandgap=2.9022

[QE-users] Query about porting QE on Ponte Vecchio architecture

Dear QE colleagues, I wonder if any of you have experience compiling and running QE on computers based on the Ponte Vecchio architecture, especially on their GPUs. Best regards and many thanks in advance, Ruben -- -- Ruben Weht Gerencia de Investigación y Aplicaciones - CNEA

[QE-users] Phonon calculation error.

Hi everyone, I am getting the error in phonon calculation: kpoint 54 ibnd 81 solve_linter: root not convergedNaN Pert. # 1: Fermi energy shift (Ry) =NaNNaN %% Error in

[QE-users] Coordination numbers algorithm

Dear all I use quantum Espresso to do structural and electronic characterization of certain nanoparticles. I did a calculation using pw.x and got coordination numbers. I would like to ask a number of questions: 1. What is the algorithm (formula) used to calculate these coordination numbers? 2.

Re: [QE-users] Relaxation on LaTe3

Lasso Castillo via users wrote: > Dear users, > > I am currently trying to perform phonon calculations on LaTe3, and one > keypoint in order to have good results is a very well relaxed structure. > For this purpose I use a force threshold of 1d-05 (see input file attached). > >

[QE-users] Hybrid pseudopotential

Hi all, I was trying to find the Bandgap for BaTiO3; I used the pseudopotentials from the quantum espresso library PBE type. But it gives an underestimated Band Gap. Can anyone please help me regarding that and or how to create a hybrid pseudopotential? Thank you Gulshan. __

[QE-users] Question about dyn file in phonon calculation

​Dear experts,using ph.x, how many dyn file are created? Phonon calculation concludes 15 and 18 irreducible q points. ph.x implementation is terminated normally but only three dyn file (dyn0, dyn1, and dyn2) is created. Is there any problem in my calculation? Many thanks in advance for your feed

Re: [QE-users] Not converging

ou already reached the relaxed > structure. > > Hope this helps > > Best regards > Chiara Cignarella > > — > PhD student > EDMX, EPFL > Lausanne > > On 18 Jun 2024, at 16:35, Gulshan Kumar via users < > users@lists.quantum-espresso.org> wrote: &

Re: [QE-users] Not converging

Lausanne On 18 Jun 2024, at 16:35, Gulshan Kumar via users wrote: Hi, I am trying to do a phase transition at high pressure, but when I am going some higher pressure, let's say 8 GPa or more, the error comes out as below: number of scf cycles= 2 number of bfgs steps

[QE-users] Not converging

Hi, I am trying to do a phase transition at high pressure, but when I am going some higher pressure, let's say 8 GPa or more, the error comes out as below: number of scf cycles= 2 number of bfgs steps= 1 enthalpy old= -3747.6422882532 Ry enthalpy new

[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 electr

[QE-users] HP.x does not produce Chi files if computing Q-points separately

QE Users & Devs, I am attempting to use the linear-response calculation of U values (hp.x). This operation can take a lot of time, so much that my job times out before it finished. I’ve attempted to divide the job into q-points using the `start_q` and `last_q` options. However, when I do this,

[QE-users] Issue with Convergence in Geometry Optimization of LiCoO2 (104) Slab

Dear QE Members, I am currently using Quantum ESPRESSO version 7.1 to perform a geometry optimization of a LiCoO2 (104) slab model. However, I have encountered an issue where the estimated SCF accuracy remains very high, showing no signs of convergence. I am seeking your guidance on how to addr

Re: [QE-users] Relaxation on LaTe3

anne Da: users per conto di Alejandro Lasso Castillo via users Inviato: mercoledì 12 giugno 2024 16:59:55 A: users Oggetto: [QE-users] Relaxation on LaTe3 Dear users, I am currently trying to perform phonon calculations on LaTe3, and one keypoint in order to have good results is a very we

Re: [QE-users] Relaxation on LaTe3

Alejandro Lasso Castillo via users Inviato: mercoledì 12 giugno 2024 16:59:55 A: users Oggetto: [QE-users] Relaxation on LaTe3 Dear users, I am currently trying to perform phonon calculations on LaTe3, and one keypoint in order to have good results is a very well relaxed structure. For this purpose

[QE-users] Relaxation on LaTe3

Dear users, I am currently trying to perform phonon calculations on LaTe3, and one keypoint in order to have good results is a very well relaxed structure. For this purpose I use a force threshold of 1d-05 (see input file attached). However, I find that it is very difficult to achieve this th

[QE-users] Segmentation fault in qe-7.3 with DFT+U

Dear all, I am getting a segmentation fault error when using DFT+U calculations as below. [n3511-027:2614825] 127 more processes have sent help message help-mpi-btl-openib.txt / error in device init [n3511-027:2614825] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error me

Re: [QE-users] vc-relax: symmetry issue

scf cycles and 3 bfgs steps > File ./work/al.bfgs deleted, as requested > > > > > 2024/06/03 22:07、Pedro Augusto Franco Pinheiro Moreira via users < > users@lists.quantum-espresso.org>のメール: > > > > Dear all. > > > > I'm trying to relax an

[QE-users] Segmentation fault in qe-7.3 using DFT+U supercell calculations

Dear all, I am getting a segmentation fault error when using DFT+U calculations as below. [n3511-027:2614825] 127 more processes have sent help message help-mpi-btl-openib.txt / error in device init [n3511-027:2614825] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error me

[QE-users] vc-relax: symmetry issue

Dear all. I'm trying to relax an Al cell using vc-relax, but the following symmetry error keeps popping up: %% Error in routine checkallsym (1): some of the original symmetry operations not satisfied %%% The QE version is 7.3.1. The pseudopotential was copied from the SSSP library, and as you ca

[QE-users] Phase transition

Hi scientists, Hope all is well, I am struck with phase transition problem, like how can I know when is the phase transition happening let say I am going from cubic to hexagonal system, when I keep my system after a specific pressure where it turn out to be hexagonal, it's returning to cubic alway

Re: [QE-users] File not found when finding pseudopotential in supercomputer

Hi Bill, I don't see any issues with how you're telling QE where to find the pseudopotentials. I'm not sure what your HPC setup is, but is it possible that the Scratch/ directory is different on the login nodes vs. the compute nodes? If you run an interactive job on a compute node, are you able to

Re: [QE-users] calculation stops after bfgs step without writing atom coordinates

st. It is a best way to untangle a confused problem. good luck 2024/05/31 20:07、Antonio Cammarata via users のメール: 1. Yes, once the bulk structure is truncated, the dangling bonds have the effect to close the gap; so in the first steps of the optimisation I expect the system to be me

Re: [QE-users] calculation stops after bfgs step without writing atom coordinates

While the Fermi energy is    -3.2274 ev. Then the occupation numbers at the top four bands are      0.8144   0.8074   0.8074   0.7882 This means that the system has no conduction bands. Wrong setting. Do not specify the nbnd and just use the default setting. > 2024/05/30

Re: [QE-users] calculation stops after bfgs step without writing atom coordinates

https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm277 You should try to use the default setting as much as possible for first. It is a best way to untangle a confused problem. good luck 2024/05/31 20:07、Antonio Cammarata via users のメール: 1. Yes, once the bulk structure is truncated

Re: [QE-users] calculation stops after bfgs step without writing atom coordinates

ng of 0.01Ry. Are you expecting a metallic silicon? 2. Forces on the atoms are large. Are you sure your supercell is generated correctly? Cheers, Vahid Vahid Askarpour Department of Physics Dalhousie University Halifax, NS CANADA On May 31, 2024, at 4:13 AM, Daniel Rothchild via users

Re: [QE-users] calculation stops after bfgs step without writing atom coordinates

e system has no conduction bands. > Wrong setting. > > Do not specify the nbnd and just use the default setting. > > > > > 2024/05/30 16:02、Antonio Cammarata via users < > users@lists.quantum-espresso.org>のメール: > > > > Dear all, > > > > I am usin

Re: [QE-users] [SPAM] parallel parameter in qe

ou've already tried, and also including information about what kind of system you're running on (HPC, on-prem, cloud), how many nodes you have, how many physical cores per node, etc. Daniel Rothchild On Wed, May 29, 2024 at 7:08 AM Marin via users < users@lists.quantum-espresso.org&g

[QE-users] [SPAM] parallel parameter in qe

Dear all, I'm currently trying to calculate the 'scf' of a supercell with 100 atom using the k-points of 2*2*1. How should I set the parallel parameters for submitting tasks to save time as much as possible? Thanks for your help!___ The Quantum ESPRESSO

Re: [QE-users] Constrained DFT with QE

Dear Giacomo, not that I know, beyond OS-CDFT. In here http://theossrv1.epfl.ch/Main/OxidationStates there is a handwaving description on how to implement these things by hand, but you need a projection on the manifold of interest, and for that currently the only projections afaik are on t

Re: [QE-users] Error in routine ylmr2 (15): l too large, or wrong number of Ylm required

Hi Simon -- there's a thread from ~12 hours ago where someone else encountered the same error, and I pointed them to this commit: https://gitlab.com/QEF/q-e/-/commit/c5cfcd9f9cc82e6d7da3329311eeecbc895HiHi04415 . Does the

Re: [QE-users] Error with QE-7.3

I've also run into this issue, and for me the problem is described and fixed in this commit: https://gitlab.com/QEF/q-e/-/commit/c5cfcd9f9cc82e6d7da3329311eeecbc89504415. I was able to fix the error in 7.3 by simply changing maxl in the two files modified by that commit. Daniel Rothchild On Mon,

Re: [QE-users] LIBXC versus internal QE functionals

, not only "pbx" exchange + "pbc" correlation, but also "sla" exchange + "pw" correlation. Thanks. A. Houari On Sunday, 26 May 2024 at 08:54:24 pm GMT+1, Abdesalem Houari via users wrote: Dear All, I wanted to do a calculation test using PBE-f

[QE-users] LIBXC versus internal QE functionals

Dear All, I wanted to do a calculation test using PBE-functional from LIBXC and compare it to the internal QE one. As a test, I opted for body centered cubic (bcc) iron. I'm a bit puzzled by the differences in the results. - First, for PBE from LIBXC, following the QE user-guide on how to use LIB

Re: [QE-users] [SPAM] Re: ML-MoS2 fatbands: two questions/bugs

Related note: Cut of is the function of the used pseudopotential. It have no sense to use higer cut of than the one for witch the pseudopotential was designed, becouse othervise the source of error starts to be the pseudopotencial, not the cut-off. Michal Husak UCT Prague ___

[QE-users] SCF Cannot Converge for Adsorption of CO on Ni111

Hi all, I am trying to calculate the adsorption energy of carbon monoxide on Ni 111, but my scf calculation did not converge. I have tried with the PBE PAW scalar relativistic pseudopotential and full relativistic pps. It worked with Norm Conserving pps, but it would end up with a carbon atom s

[QE-users] AMS2024 release: QE integration, on-the-fly ML potentials, reaction discovery

Dear colleagues, The SCM team and its collaborators are happy to announce the 2024 release of the Amsterdam Modeling Suite. AMS2024 offers Quantum ESPRESSO integration with the central AMS driver, which enables advanced reaction exploration as well as on-the-fly training of machine learning

[QE-users] Reg. surface absorption energy

Dear all, I need to calculate the adsorption energy of Cl- ion on the ferrite (bcc) phase on the (100) plane. My supercell of ferrite (2x2x2) consists of 16 Fe atoms. My question is:1. How to attach this Cl- ion on the surface?2. Should the lattice parameter of ferrite be changed to accommodate C

[QE-users] ?????? [SPAM] pw.x k_points problem

I provide them in the attached files.Thanks! 1158405...@qq.com   -- -- ??: "Paolo Giannozzi"

[QE-users] [SPAM] pw.x k_points problem

Hello all, I have tried to calculate the 'scf' of a supercell with qe-7.0, while i find the 'total energy' and the 'force' are different between 'k_points gamma' and 'k_points {automatic} 1 1 1 0 0 0' , all the other parameters are consistent. I wonder why there is a large error between them. B

Re: [QE-users] hp.x - appropriate way to handle single dopant

ysics Laboratory University of Bejaia-06000. Algeria. E-mail: abdeslam.hou...@univ-bejaia.dz & habds...@yahoo.fr https://sites.google.com/site/houariabdeslam/homepage === On Tuesday, 21 May 2024 at 04:17:30 am GMT+1, Abdul Muhaymin via user

Re: [QE-users] hp.x - appropriate way to handle single dopant

slam/homepage === On Tuesday, 21 May 2024 at 04:17:30 am GMT+1, Abdul Muhaymin via users wrote: Hello all, I am investigating single TM dopant in wide band gap semiconductors such as Co in ZnS. I am using a 64 atoms supercell where I replaced one of the Zn atom with

Re: [QE-users] hp.x - appropriate way to handle single dopant

Physics Laboratory University of Bejaia-06000. Algeria. E-mail: abdeslam.hou...@univ-bejaia.dz & habds...@yahoo.fr https://sites.google.com/site/houariabdeslam/homepage === On Tuesday, 21 May 2024 at 04:17:30 am GMT+1, Abdul Muhaymin via users w

[QE-users] hp.x - appropriate way to handle single dopant

Hello all, I am investigating single TM dopant in wide band gap semiconductors such as Co in ZnS. I am using a 64 atoms supercell where I replaced one of the Zn atom with a Co atom. I tested several convergence with respect to the supercell size. My results seem fine except the band gap. Now I

[QE-users] N2 unit cell

Dear users I have two quick queries, first can we relax N2 (diatom) unit cell in QE and second is I attached here my input and output file of the N2 unit cell please check these files. In the magnetization calculation I got 10.51 bohr /unit cell but N2 should have 0.0 magnetization. -- With Regar

[QE-users] QE installation with libXC

Dear Developers, Within old Ubuntu (18.04 and 20.04) OS my installation of QE-7.1, with libXC, went successfully.  Now, I tried to to reinstall it within Ubuntu 23.10, and I got the following error:=== Fatal Error: Cannot read module file ‘/home/abdeslam/QEPAR/libxc-6.2.2/include/x

Re: [QE-users] Feo unit sell relax

s can be easily found in the pw.x input description. > > In addition, you will most probably need more k-points. > > Regards, > > Martin Matas > PhD graduate > University of West Bohemia > Czech Republic > > > Středa, Květen 15, 2024 13:28 CEST, VISHVA JEET ANAND via use

Re: [QE-users] [SPAM] temperature of the output electronic properties in QE

Data obtained by vc-relax corresponds to 0 K. Data obtained by relax with RT cell parameters fixed corresponds to not relaxed QM minimum with undefined temperature. To describe correctly structure at given temperature you must use quantum dynamic calculations ... Michal Husak UCT Prague __

[QE-users] Feo unit sell relax

Dear Users I try to relax the FeO unit cell but I face a problem that is attached here in the output file and I also attached the input file. In the input file are no. of atoms right with ibrav value? In input i am using angstrom atomic position exactly at the same position as crystal. Please help

[QE-users] Query about cif file

Dear users I am at beginner level in Quantum espresso. I have a quick query that is can I use conventional standard.cif is use rather than primitive.cif -- With Regards Vishva Jeet Anand Research Scholar Department of Chemistry ___ The Quantum ESPRESSO

[QE-users] [SPAM] Inquiry Regarding the libxc

Dear Quantum ESPRESSO Community, I am currently working with Quantum ESPRESSO version 7.0 and Libxc version 6.0.0. The functional I am using is specified as Input_dft='XC-000I-000I-000L-130L-707L-000I'. For the Meta-GGA exchange, I have selected the TASK exchange functional with id=707. However,

Re: [QE-users] Phonon calculation with DFT-D3 correction

ph.x currently does not support the three-body terms with the D3 dispersion correction. You can turn it off with the dftd3_threebody tag in pw.x, and follow the three step procedure you outlined in your email. If you want to include the three-body terms, you can use the supercell approach (e.g., p

Re: [QE-users] Supercell relaxation

> the cell and positions for use with quantum espresso. > > Daniel Rothchild > Unaffiliated (recent UC Berkeley PhD grad) > > On Mon, May 13, 2024 at 5:58 AM VISHVA JEET ANAND via users < > users@lists.quantum-espresso.org> wrote: > >> Thank you for your answer. When

Re: [QE-users] Supercell relaxation

7;t make the simple cubic unit cell in your original input file, but it will make a 2x2x2 BCC supercell of Fe that you can use to write out the cell and positions for use with quantum espresso. Daniel Rothchild Unaffiliated (recent UC Berkeley PhD grad) On Mon, May 13, 2024 at 5:58 AM VISHVA JEE

Re: [QE-users] Optimal pw command line for large systems and only Gamma point

On 13/05/2024 17:26, Giuseppe Mattioli wrote:     occupations= 'smearing'     smearing= 'cold'     degauss= 0.05 ! I know it's quite large, but necessary to stabilize the SCF at this preliminary stage (no geometry step done yet)     mixing_beta= 0.4 If you want to stabilize the scf it is bet

Re: [QE-users] Optimal pw command line for large systems and only Gamma point

for  wfcinit/wfcrot:    1305.21 MB Estimated static dynamical RAM per process >   2.31 GB Estimated max dynamical RAM per process >   3.60 GB Estimated total dynamical RAM >    1441.34 GB Thanks a lot in advance for your kind help. All the best Antonio On 10. 05. 24 1

Re: [QE-users] Supercell relaxation

one: +39 081 676910 > Skype contact: giocan74 > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > Web page: https://sites.google.com/view/giovanni-cantele/home > > > Il giorno lun 13 mag 2024 alle ore 12:08 VISHVA JEET ANAND via users < > users@lists.quantum-espr

[QE-users] Supercell relaxation

Dear Users I try to run Fe (bcc) structure 2x2x2 supercell for relaxation calculation but scf does not converge in 1000 iterations. Secondally how many no. of atoms in Fe (bcc) structure. Here I attached my input file. -- With Regards Vishva Jeet Anand Research Scholar Department of Chemistry f

[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

Re: [QE-users] Magnetic moment

Dear Vishva Jeet Anand, Try with starting_magnetization(1)=1.0 With regards, Niharika Joshi, Post Doctoral Fellow, CSIR National Chemical Laboratory, Pune, India. From: users@lists.quantum-espresso.org To: users@lists.quantum-espresso.org Sent: Friday, May 10, 2024 12:22:57 PM Subject:

[QE-users] Magnetic moment

Dear users I try to calculate magnetic moment for Fe(bcc) stracture, but i found 0.00 bohr mag both total and absolute. Here i attached my input file please suggest why magnetic moment is found 0.00 -- With Regards Vishva Jeet Anand Research Scholar Department of Chemistry fe_mag.in Descriptio

[QE-users] Optimal pw command line for large systems and only Gamma point

Dear all, I have a silicon nanocluster with 1000 atoms with 1 1 1 k-mesh (only Gamma point). I cannot manage to run the calculation due to memory issue. I use a computational cluster with 128 core/node and 200 GB RAM per node. I am using PWSCF v.7.3. In the input I set ecutwfc= 29 and cg diag

[QE-users] Question about code in ccgdiagg.f90 (conjugate gradient solver)

Dear QE community, I am new to ab initio program implementation. Recently I am studying the cg solver in KS_Solvers/CG/ccgdiagg.f90. And I found the algorithm in the paper https://arxiv.org/pdf/0906.2569 (QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of m

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