[QE-users] relax with assume_isolated='2D'

Hello all, I am a bit confused about the assume_isolated='2D' option. In the documentation it is mentioned: " - As for ESM above, only in-plane stresses make sense and one should usecell_dofree = '2Dxy' in a*vc-relax*

[QE-users] Convergence issue of a 2x2x2 supercell with Ni (111) surface

Convergence issue of a 2x2x2 supercell with Ni (111) surface Dear all, My objective of using QE is to calculate the adsorption energy of diphenyl ether over Ni (111) surface. Initially I have taken CIF file of FCC Ni and created a 2x2x2 supercell (7 layer) of Ni in VESTA. Next I have

Re: [QE-users] [SPAM] Convergence problems

Hello a few suggestions: 1. The convergence issues you are experiencing may be due to your starting configuration; check that it is a sensible one. 2. Use a larger smearing, and if you are using an old version of qe, try to switch to gauss smearing, 3. Diagonalization='cg' is very slow

[QE-users] [SPAM] Convergence problems

Dear all, 1) I am conducting an adsorption study, and convergence is taking too long (in some cases, over 20 days). Additionally, there are situations where more than 100 iterations pass without generating coordinates. Is it possible to periodically fix the coordinate generation? 2) I am using

Re: [QE-users] PHonon regression

Hi, Thanks very much for reporting the issue. We should have it fixed very soon. Fortunately, it should only affect a few cases when using pseudopotentials without any projector. Pietro From: users on behalf of Scott Brozell Sent: Thursday, June 27, 2024

[QE-users] Errors of phonon calculations with DFT-D3

Dear All I am using QE 7.3 and try to perform phonon calculations with DFT-D3, but got the error below, %% task #0 from d2ionq_dispd3 : error # 1 The Hessian file: ./top.hess is missing.

Re: [QE-users] users Digest, Vol 203, Issue 22

I was able to install using nvc instead of nvcc. Thanks all for the help. However, all tests are failed giving following messages. ... ... pw_workflow_vc-relax_scf - vc-relax-scf-2.in (arg(s): 2): **FAILED**. Different sets of data extracted from benchmark and test. Data only in benchmark:

Re: [QE-users] Issue with NiO Band Structure Alignment Using Hubbard Correction

The valence band maximum probably just isn't in the K point path you specified. From: users on behalf of NAIMI SALMA Sent: Sunday, June 30, 2024 7:47 AM To: users@lists.quantum-espresso.org Subject: [QE-users] Issue with NiO Band Structure Alignment Using

[QE-users] Input File Verification for Hydrogen Bond Analysis in QE

Dear all, I have just started using Quantum ESPRESSO as my main research involves molecular dynamics simulations. I am working on relaxing a system consisting of a polymer and CO2. I would like to determine if any hydrogen bonds are formed between them. I was wondering if my input file is

Re: [QE-users] QE installation error with gpu

Hello Try with CC=nvc, nvcc is the cuda compiler Il 28 giu 2024 4:20 PM, sj...@sejong.edu ha scritto: Hi all, I am new to QE. I am trying to install QE with GPU. I installed nvidia hpc_sdk v.24.5 for this on /opt/nvidia/hpc_sdk/Linux_x86_64/24.5 My gpu is Geforce RTX 3080 (Ampere architecture

Re: [QE-users] QE installation error with gpu

On 6/28/24 16:18, sj...@sejong.edu wrote: After successful (?) configure command, I made "make all" and I got following error. To me, it seems nvcc compiler doesn’t take '-gpu=cc80,cuda12.4' option. in fact "configure" selects pgcc, not nvcc (don't ask me why). Ensure that you have NVidia

[QE-users] QE installation error with gpu

Hi all, I am new to QE. I am trying to install QE with GPU. I installed nvidia hpc_sdk v.24.5 for this on /opt/nvidia/hpc_sdk/Linux_x86_64/24.5 My gpu is Geforce RTX 3080 (Ampere architecture I suppose). After successful (?) configure command, I made "make all" and I got following error.

Re: [QE-users] input file format for ibrav2cell.x

On 6/28/24 13:11, Bhargab Kakati wrote: "  ibrav = 7  celldm(1)=7.5872504  celldm(3)=1.8386" Namelists must be terminated by a "/" character Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 X

[QE-users] input file format for ibrav2cell.x

hello experts, I want to convert my system parameters so that I can put it in wannier90.win file . I am trying to use ibrav2cell.x (./ibrav2cell.x ibrav2cell.out) but encountering this error : "FIO-F-229/namelist read/unit=5/end of file reached while processing group. File name = 'stdin

[QE-users] PHonon regression

Hi, I am reporting a regression in QE 7.3 for PHonon/examples/example04 which calculates the normal modes of the molecule CH4. We have typical hardware running various versions of RHELS, eg: Model name:Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz Red Hat Enterprise Linux Server release

[QE-users] bands.x stops without any CRASH file

Dear experts, I am trying to calculate band structure and bands.x stops with the following output: Program BANDS v.7.2 starts on 27Jun2024 at 14:41:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P.

Re: [QE-users] Hybrid pseudopotential

Dear Gulshan Please sign always your posts to the forum with name and affilation. In principle you are right, but in practice you don't need a hybrid pseudopotential to perform a hybrid calculation. It is more then acceptable that you use a PBE pseudopotential for PBE0 or HSE, or a BLYP

[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.

Re: [QE-users] magnetic moment and absolute magnetization

Dear Pooja, The list of atomic charges and magnetizations takes into account the values from the spheres around the ions which do not fill the entire space. However, the values of total and absolute magnetization are integrals over the whole simulation cell. In your sparse cell (6.09 Å lattice

[QE-users] magnetic moment and absolute magnetization

My input script is as follows: calculation = 'scf' prefix = 'v3al' outdir = './' pseudo_dir = './' tprnfor = .true. tstress = .true. verbosity = 'high' / ibrav = 2 celldm(1) = 11.512210722 ! space_group = 225 nat = 4 ntyp = 4 ecutwfc = 60 ecutrho = 400 occupations

[QE-users] Noncollinear DFT+U

Dear QE users, I'm trying to do a DFT+U calculation on the material monolayer 1T' WTe2, which is known to have strong SOC effects. It is mentioned in Hubbard_input.pdf (quantum-espresso.org) that "however, Liechtenstein’s

[QE-users] question related to point defect zpl and delta scf method

Dear QE Developers and Users I am currently working on a project in which I must study the properties of materials with point defects, among the calculations that I must perform is the calculation of the zpl, in some publications and in messages of this forum, I have read that it is possible

[QE-users] MatSQ Upcoming Webinar: "Modeling structural transitions in condensed matter: order parameters and kinetic rates from affordable amounts of simulation data"

*MatSQ Upcoming Webinar | Tue. 9th of July 2024: 2-3 PM CEST* We are thrilled to announce another fascinating episode in our Webinar Series at Materials Square, to which you are all invited to participate! *Please follow this link for free registration: *

[QE-users] Parallel calculation in two different nodes

Hi, I want to launch a parallel calculation on two nodes, one with 6 cores and another with 12 cores (PC Cluster), what command to use for this. Thank you in advance H. BOUAFIA ___ The Quantum ESPRESSO community stands by the Ukrainian people and

[QE-users] root not converged in phonon calculation

Hello ! I am doing a phonon calculation with one of my structure, but I always have the following error " Electric Fields Calculation kpoint   1 ibnd 425 solve_e: root not converged  1.291E-02 kpoint   1 ibnd 425 solve_e: root not converged  1.961E-02 kpoint   1 ibnd 425

Re: [QE-users] error in scf calculation using wyckoff positions

You have three types of atoms so no more than three values of "starting_magnetization" Paolo On 19/06/2024 06:59, Pooja Vyas wrote: Non si ricevono spesso messaggi di posta elettronica da poojav...@mkbhavuni.edu.in. Informazioni sul perché è importante

[QE-users] Energy not decreasing when running vc-relax calculation with 'r2scan' functional

Hi there, Thank you for your previous help on ld1.x! Also, I found a pseudopotential set with atomic orbital included, pseudo-dojo. I'm now trying to relax TiO2 and hcp-Ti with nc-pp from pseudo-dojo, running 'r2scan' functional. However, I always observe an energy increase in the

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

Check your dyn0 file where you find the lists of irreducible q points. You would expect that number of dyn files at the q points listed in dyn0. Best J Hasan On Wed, Jun 19, 2024, 4:57 PM Esmaeili via users < users@lists.quantum-espresso.org> wrote: > ​Dear experts, > > using ph.x, how many dyn

[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

Re: [QE-users] error in scf calculation using wyckoff positions

I tried to compute energy of antiferromagnetic (AFM) V3Al using the below script: calculation = 'scf' prefix = 'v3al' outdir = './' pseudo_dir = './' tprnfor = .true. tstress = .true. etot_conv_thr = 4.00d-05 forc_conv_thr = 1.00d-04 verbosity = 'high' /

Re: [QE-users] Not converging

Thank you for your response, The problem is that I am not getting a relaxed volume after each pressure. Please have a look at the below results for the non-converged result of pressure and total energy and volume; P E delH V 30 -3733.98896230

Re: [QE-users] Not converging

Dear Gulshan, In relax and vc-relax calculations the error: Error in routine bfgs (1): dE0s is positive which should never happen in most of the cases tells that you already reached the relaxed structure. Hope this helps Best regards Chiara Cignarella — PhD student EDMX, EPFL

[QE-users] Recompilation of ZG.f90

Hi, In quantum espresso, there is a folder named EPW. In *q-e_path/EPW/ZG/src/* , there is a file named ZG.f90. But I want to delete this ZG.f90 and add another updated ZG.f90. For this purpose, after adding updated ZG.f90, I use 'make' command to recompile the EPW package only. But it is not

Re: [QE-users] Recompilation of ZG.f90

Hi, It works now!. Thank you Best Hasan On Tue, Jun 18, 2024 at 12:37 PM Md. Jahid Hasan Sagor wrote: > Hi, > > In quantum espresso, there is a folder named EPW. In > *q-e_path/EPW/ZG/src/* , there is a file named ZG.f90. But I want to > delete this ZG.f90 and add another updated ZG.f90. For

Re: [QE-users] pp.x caused an error when treating hdf5 files

Dear Halsten The type of file where charge density is saved does not depend on its size but on how pw.x has been compiled. I assume that you are using two different executables. Are these both 7.3.1 versions? The error occurs when reading the XML file, and in rare cases, the different

[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

Re: [QE-users] error in scf calculation using wyckoff positions

On 6/18/24 08:59, Pooja Vyas wrote:   space_group = 225 ATOMIC_POSITIONS {crystal_sg} Al 4a V1 4b V2 8c V3 0.25 0.25 0.75      Error in routine check_atoms (1):      atoms #   3 and #   6 overlap! they do: atom V3 overlaps with one of the two positions for atoms V2. See

Re: [QE-users] How to fix "ps-label wrong?" error in ld1.x code

Dear Kefan I suppose the problem is here pseudotype=1 "1" indicates that you want a single-projector PP, as explained in the ld1.x manual Variable: pseudotype Type: INTEGER Description:1 ... norm-conserving, single-projector PP

[QE-users] How to fix "ps-label wrong?" error in ld1.x code

Hi there, I'm trying to use ld1.x to generate a Vanadium Norm Conserving pseudopotential with atomic orbitals so that I can calculate density of states with r2scan hybrid functional. I'm a beginer using ld1.x and now I'm encounting all different kinds of error message. One of the most

[QE-users] error in scf calculation using wyckoff positions

Dear users, Following is my scf input for spin polarised D03 (Fm-3m) structure of V3Al. calculation = 'scf' prefix = 'v3al' outdir = './' pseudo_dir = './' tprnfor = .true. tstress = .true. etot_conv_thr = 4.00d-05 forc_conv_thr = 1.00d-04 verbosity =

[QE-users] (no subject)

Dear users, Following is my scf input for spin polarised D03 (Fm-3m) structure of V3Al. calculation = 'scf' prefix = 'v3al' outdir = './' pseudo_dir = './' tprnfor = .true. tstress = .true. etot_conv_thr = 4.00d-05 forc_conv_thr = 1.00d-04 verbosity =

[QE-users] pp.x caused an error when treating hdf5 files

Hello, I'm using the Quantum Espresso 7.3.1. I have conducted the scf calculation for an organic crystal structure using pw.x, finally obtained the output files including a charge-density.hdf5 file. However, when I try to use pp.x to process the output files to get the .dat file, xsf files, or

Re: [QE-users] how to obtain the EPC constant λ(ω) and the logarithmic average frequency ωln(ω) after I had the phonon spectra?

Hi,everyone, Any suggestions will be appreciated. Thank you very much. With regards, Kun Tao > -Original Messages- > From: 陶琨 > Send time:Saturday, 06/15/2024 09:06:51 > To: users@lists.quantum-espresso.org > Subject: [QE-users] how to obtain the EPC constant λ(ω) and the

Re: [QE-users] discontinuities in phonon band and 2D phonon bandstructure

Phonon-photon interactions are related, but by no means necessary to understand the origin of the LO-TO splitting, which is exclusively due to the long range nature of the Coulomb interaction. SB On 17 Jun 2024, at 14:31, EDUARDO ARIEL MENENDEZ PROUPIN wrote: Rijan, You may find

[QE-users] discontinuities in phonon band and 2D phonon bandstructure

Rijan, You may find discontinuities in the phonon dispersion when approaching the Gamma point from different directions in non-cubic systems. I would be surprised if your system has cubic symmetry. The discontinuities and the LO-TO splitting are due to the non-analytic term as Lorenzo has

Re: [QE-users] calculation of Coulomb and exchange integrals in QE

Dear Daniel, the Hartree term is computed with the electronic density, that is much faster than computing it from the individual Kohn-Sham states contributions, so that Coulomb integrals are not natively available, at least in the main SCF code. Exchange integrals are partially computed in

Re: [QE-users] discontinuities in phonon band and 2D phonon bandstructure

Hello, that is the non-analytical contribution to the LO-TO split. You have to keep in mind that Gamma is actually infinity, and you can go to infinity in many different ways. The theory is in X. Gonze, J.-C. Charlier, D.C. Allan, and M.P. Teter Phys. Rev. B 50, 13035 (1994) kind regards

[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

[QE-users] R: calculation of Coulomb and exchange integrals in QE

Dear Daniel, I asked a very similar question several days ago, but up to now I didn't receive any feedback. As far as I was able to understand, there's a way for estimating such integrals via standard DFT, and it is called "site energy correction method", see "Valeev et al, J. Am. Chem. Soc.

[QE-users] Hubbard error in ph.x

Hi, I am trying to comput the phonon dispersion, but i am getting the following error when running ph.x: Error in routine offset_atom_wfc (1): Hubbard manifold with zero occupations is not allowed SCF runs correctly and completes fine. As I follow the solution provided in

[QE-users] how to obtain the EPC constant λ(ω) and the logarithmic average frequency ωln(ω) after I had the phonon spectra?

Dear everyone, Now, I want to estimate the transition temperature of a superconductor. The problem is that I had a phonon spectra but run by vasp, however I don't know how to obtain the EPC constant λ(ω) and the logarithmic average frequency ωln(ω). Should I have to perform the phonon

[QE-users] calculation of Coulomb and exchange integrals in QE

Dear users, I am trying to see if there is a way of obtaning Coulomb and exchange integrals between two given KS orbitals in QE. I assume that these quantities are implicitly computed in HF self-consistency cycle in the code. Is there a way to output these values? Thanks, Daniel

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

Dear Chris, before calling hp.x with compute_hp = .true., you have to run it with sum_pertq = .true.. This step is exactly what allows the code to build the chis from summing over the response at specific q-points. Here is the excerpt from INPUT_HP: sum_pertq LOGICAL *Default:* .false. *See:*

[QE-users] different values of total and absolute magnetization for ferromagnetic Fe

Dear users, I carried out vc-relax and scf calculations for ferromagnetic iron. However, in the output, the value of total magnetization is 2.18 Bohr mag/cell and that of absolute magnetization is 2.30 Bohr mag/cell. Ideal values for both for a ferromagnetic material should be equal, but why is

Re: [QE-users] Explanation of Interatomic force constant file

Hi Lorenzo, Thank you so much for your explanation Best Hasan On Thu, Jun 13, 2024 at 3:02 PM Lorenzo Paulatto wrote: > I forgo to say, but should be evident, that alpha=1,2 and 3 correspond to > x, y and z respectively, and the same for beta. > > > On 13/06/2024 20:43, Lorenzo Paulatto

[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,

Re: [QE-users] Explanation of Interatomic force constant file

I forgo to say, but should be evident, that alpha=1,2 and 3 correspond to x, y and z respectively, and the same for beta. On 13/06/2024 20:43, Lorenzo Paulatto wrote:     4 4   4    1   1   1   1    1   1   1   2.72193485518E-01    2   1   1  -3.66360766085E-03    3   1   1 

Re: [QE-users] Explanation of Interatomic force constant file

4 4 4 1 1 1 1 1 1 1 2.72193485518E-01 2 1 1 -3.66360766085E-03 3 1 1 -5.82906438331E-05 nq1 nq2 nq3 alpha beta I J i1 j1 k1F1 i2 j2 k2F2 ... F1 is the force constant F(R1+tau_I^alpha,

[QE-users] Explanation of Interatomic force constant file

Hi, Below here- I am sharing inter atomic force constant file content (*.ifc) generated by quantum espresso. Could someone explain me what does these number means? I have used nq1*nq2*nq3=4 * 4 * 4 in ph.in (q grids) 4 4 4 1 1 1 1 1 1 1 2.72193485518E-01

[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

Re: [QE-users] Relaxation on LaTe3

There might be a small mismatch, due to numerical reasons, between forces and energies, in which case the BFGS minimization will never reach the zero-force configuration. You may try to use damped dynamics instead. BFGS uses both forces and energies, damped dynamics only forces. In order to

Re: [QE-users] Relaxation on LaTe3

You can change the press_conv_thr (under ) to a lower value (e.g. 0.05, which by default 0.5) and check if it improves Best Hasan PhD Student (UMaine) On Wed, Jun 12, 2024 at 11:36 AM Alejandro Lasso Castillo via users < users@lists.quantum-espresso.org> wrote: > Dear Chiara, > > I check also

Re: [QE-users] Relaxation on LaTe3

Dear Chiara, I check also the total force, but I do not see how this can help me. As you can see in the following lines my largest force is of the order of 6d-05 and not less that 1d-05, as I want. atom 1 type 1 force = 0. -0.0721 -0. atom 2 type 2 force = 0.

Re: [QE-users] Relaxation on LaTe3

Dear Alejandro, the threshold for the forces is for forces on each atom, not the total force. Did you check also that? Best regards Chiara Cignarella -- PhD student EPFL, MED 2 1023 Lausanne Da: users per conto di

[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

[QE-users] Problem with memory in pw2wannier90.x

Dear Quantum Espresso users, I am trying to wannierize the electronic structure of ZnMgHf. The structure is large, contains 174 atoms and I calculate 1400 spins unpolarized bands. I carry out calculations using computational cluster. The problem is when I try to use pw2wannier90.x. I receive

Re: [QE-users] 回复: Pw.x Cell_factor issue

Hello, for molecules, like your Li2S6, you cannot do vc-relax, because it would produce a Li2S6 solid crystal. Plane waves are always periodic, so you need some vacuum around to keep images isolated. What you should do, is check the convergence with the amount of vacuum to ensure that there

[QE-users] 回复: Pw.x Cell_factor issue

Dear Dr. Lorenzo Paulatto, Thank you for your reply. I am working on three calculations, The calculations involve: 1. A Nitrogen-doped graphene layer (VC-relax/SCF) 2. Li2S6 (VC-relax/SCF). 3. The combined system to determine the lowest energy state and calculate the binding energy

Re: [QE-users] Pw.x Cell_factor issue

Hello, you are doing a variable cell relaxation, but your input is not a solid, hence the cell is collapsing. Do not use vc-relax for molecules (or whatever weird object you are trying to simulate) hth On 11/06/2024 15:42, Guo, Mr Yiming (Bill) Guo wrote: Dear Experts, I hope this

[QE-users] Pw.x Cell_factor issue

Dear Experts, I hope this message finds you well. I am currently performing a variable cell relaxation (vc-relax) calculation for Li2S6. However, I keep encountering the error message: "Not enough space allocated for radial FFT: try restarting with a larger cell_factor." According to the

[QE-users] Pw.x Cell_factor issue

Dear Experts, I hope this message finds you well. I am currently performing a variable cell relaxation (vc-relax) calculation for Li2S6. However, I keep encountering the error message: "Not enough space allocated for radial FFT: try restarting with a larger cell_factor." According to the

Re: [QE-users] Lattice parameters at finite temperature

Hi, Thank you so much for your suggested paper and opinion! Best Jahid On Sat, Jun 8, 2024 at 9:31 PM Kazume NISHIDATE wrote: > Dear Jahid Hasan > > I don't use cp.x and the following are just general notes for users. > In the Parrinello-Rahman method, we can define a fictional "temperature"

Re: [QE-users] Lattice parameters at finite temperature

Dear Jahid Hasan I don't use cp.x and the following are just general notes for users. In the Parrinello-Rahman method, we can define a fictional "temperature" for the cell. Refer to equation (3) in the article [1]. The third term on the right-hand side corresponds to the kinetic energy of the

[QE-users] Lattice parameters at finite temperature

Hi, To extract lattice parameters of Si/GaAs at finite temperature, we can apply NPT (vc-cp) using CPMD. My question is, do we have to set the desired finite temperature at both of and card? To me, Only set temperature under card should be enough, as I am thinking only ion is the physical

Re: [QE-users] Calculating absorption curve along XX and YY axis for 2D material

Hi everyone, I am still waiting on this one. Is it already posted in the forum before? Best, Eesha From: Eesha Sanjay Andharia Sent: Thursday, May 9, 2024 11:50 PM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] Calculating absorption curve along XX

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

Dear Angus, I have been calculating the system using your input file. No error, no segmentation fault, so far. test-7.3]$ grep achiev gaaso.out convergence has been achieved in 10 iterations convergence has been achieved in 8 iterations convergence has been achieved in 9

[QE-users] Hubbard_l not set in init_hubbard (1) from bands.x

Hi all, I am getting the following error from bands.x in QE 7.3. %% Error in routine init_hubbard (1): DFT+Hubbard calculation but Hubbard_l not set

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

Dear Angus Gentles, Just a note. You should check the source file 'Modules/parameters.f90'. It is sates that > INTEGER, PARAMETER :: ntypx = 10 > !! max number of different types of atom > INTEGER, PARAMETER :: nsx = ntypx so you can handle up to 10 different kinds of atom. However,

[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

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

Thank you very much for your attention, Kazume. I found out that my error wasn't with QE, but rather a numerical error in the compilation of parallel processing libraries. Since it was a small system, I ran it on a single core and it worked. So, it wasn't an issue with QE. Best regards, Pedro

[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

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

Dear Pedro, I can't reproduce your error. Calculations using your input file with the QE v.7.2 and the QE v.7.3.1 were normally finished. test-7.3] grep bfgs al.out number of bfgs steps= 0 number of bfgs steps= 1 number of bfgs steps= 2 bfgs converged in

[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

Re: [QE-users] Error with thermo_pw 1.9.1

Dear Prof. Paolo Giannozzi Thank you so much, So thermo_pw-1.9.1 is compatible with qe-7.3 and not qe-7.3.1 Envoyé à partir d’Outlook De : Paolo Giannozzi Envoyé : lundi 3 juin 2024 12:54 À : Quantum ESPRESSO users Forum Cc : H.

Re: [QE-users] Error with thermo_pw 1.9.1

You are mixing incompatible versions of QE and of thermo_pw. The non-existing "using_wg" stuff has been deleted in v.7.3.1 of QE Paolo On 6/3/24 13:25, H. BOUAFIA wrote: Hi, We tried to compile thermo_pw with mpiifort but got this error message, please help us to fix it.

[QE-users] Error with thermo_pw 1.9.1

Hi, We tried to compile thermo_pw with mpiifort but got this error message, please help us to fix it. ##" electrons_tpw.f90(56): error #6580: Name in only-list does not exist or is not accessible. [USING_WG] USE wvfct_gpum, ONLY : using_et, using_wg, using_wg_d

Re: [QE-users] Error during calculation U parameter with hp.x

Very likely this is the correct answer. If you look at the symmetry operations, there are a few that mix the c axis with the a or b axis. This is not a problem until one tries to apply symmetry operations to a real-space grid. Since this is along the three crystal axis, it cannot transform

Re: [QE-users] Error during calculation U parameter with hp.x

Dear Maria, I think that the error should disappear if you use the corresponding `ibrav` (plus the other associated parameters, like a,b,c,…), and NOT the more general ibrav=0. There are several programs allowing you to get these parameters. For instance, `cell2ibrav.x` which comes with QE;

[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

[QE-users] Error during calculation U parameter with hp.x

Dear QE Members, I have been trying to calculate the U parameter for my system (Pr2O2SO4) using hp.x. However the calculation suddenly crashes and the error reported below comes up: == SOLVE THE LINEAR SYSTEM

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

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

Dear QE Expert, I am a new user of Quantum Espresso and I am currently running my calculations on a supercomputer. However, I have encountered an issue where I keep receiving the following error message: file /home/ucecuof/Scratch/pseudo/Forpractice/C.pbe-n-kjpaw_psl.1.0.0.UPF not found I

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

Dear Daniel Rothchild Thank you very much, with your help the error was fixed. sincerely De : Daniel Rothchild Envoyé : lundi 27 mai 2024 12:04 À : Quantum ESPRESSO users Forum ; hamza_boua...@hotmail.com Objet : Re: [QE-users] Error with QE-7.3 I've also

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

Hi Kazume, Il 01. 06. 24 14:10, Kazume NISHIDATE ha scritto: Hi, Antonio After few geometric steps, I'll start to reduce the spread gradually until zero and decrease the number of bands to speedup the calculation. This may be the origin of your problem. You should go back to your

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

Hi, Antonio > After few geometric steps, I'll start to reduce the spread gradually > until zero and decrease the number of bands to speedup the > calculation. This may be the origin of your problem. You should go back to your previous setting. my last comment: You should not apply 'peculiar

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

Dear Daniel, thanks for your advice. I am new to QE and I didn't know about the gamma option. I guess that it uses only real variables, that's why it should halve the CPU and memory requirements. I wonder if there exists a gamma version of the pw.x executable which can be obtained by suitable

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

Dear Kazume, thanks for your reply. Yes, I tried the default settings as very first run. Since in the first geometric steps I expect a metallic cluster due to the unsaturated bonds, I had to use a large gaussian spread; for this, I increased the number of empty bands. Since this spread is

[QE-users] scf calculation 'killed' in the terminal with no error message in the output file.

I was running scf calculation and the calculation was stopped without any error message in the output file. The calculation stopped with a message, "killed" in the terminal. My aim is to perform an 'epsilon' calculation. I am doing it on my laptop with RAM = 6 GB. Please see the input file:

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

Hi, Antonio a note from the manual: - nbnd INTEGER Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more) https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm277 You should try to use the default

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

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 metallic until surface reconstruction occurs. I'll reduce it during the relaxation. 2. Yes, because the structure in the

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