[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

Re: [QE-users] Incosistent energy contributions for 2D system

Dear Professor Giannozzi, Thanks for the clarification - that makes a lot of sense! In that case I can carry on with my calculations, using the total energy as a metric for cutting my cells. Kind regards, Lenz -- Lenz Fiedler, M. Sc. PhD Candidate | Machine Learning for Materials Design

Re: [QE-users] Empty dynamical matrices files

Hi everyone, I think I figured out the cause; I wasn’t doing the two-step calculation correctly with recover = false and then recover = true, so ph.x didnt put all the dye files in my working directory. Thank you Lorenzo Paulatto and Pietro. Thanks, Soham. > On Jul 11, 2024, at 2:55 AM,

[QE-users] Supercell for big G-type antiferromagnetic unit cell

Dear All I am trying to construct 2x2x2 super cell for G-type antiferromagnetic calculations. The problem is that the unit cell contains 30 independent atoms. This means that I will have 8X30 = 240 atoms !!!. This is very expensive of course. What do you advise me? Thanks a lot Dr.

[QE-users] About a buffer overflow problem

Dear QE users, I am trying to perform relax calculations on a supercell with 1296 atoms. I will show two different codes for two different lattices at the end of this message, why two will be clear in the following. In the terminal I run the following command mpirun -use-hwthread-cpus

Re: [QE-users] Incosistent energy contributions for 2D system

The "Hartree", "one-electron", "Ewald" contributions to the energy have something in common: the G=0 contribution to the energy separately diverges. Their sum however does not diverge for neutral cells. So one subtracts out the diverging terms and is left with a finite G=0 contribution. This

[QE-users] Incosistent energy contributions for 2D system

Dear QE users, I have a question regarding a 2D QE calculation.  Consider a very simple bilayer graphene system, which I calculate either with a "big" (23 Angstrom in z-direction) or "small" (17 Angstrom in z-direction) cell (Input files are at the end of the message). The C atoms are in two

Re: [QE-users] big difference between scf fermi energy and nscf fermi energy

On 24/07/2024 11:46, Bhargab Kakati wrote: there is a big difference between the Fermi energy computed from scf and nscf. neither is the true Fermi energy. The scf calculation is performed with no smearing/tetrahedra and no Fermi energy is computed (what the nscf calculation reports is the

[QE-users] Understanding the displacement vector given in pattern.xml files produced by ph.x

Hi I am trying to plot phonon band dispersion displacement vectors associated to each atom in my system. I have done ph.x part of calculation and I have pattern.xx.xml files for each q-point. I am trying to understand the file format so that I can visualize the directions of displacement vector

[QE-users] big difference between scf fermi energy and nscf fermi energy

Hi, have you tested k point convergence, i.e. varying k points and seeing if total energy varies significantly? Further, nscf calculation calls for denser k point mesh than scf calculation. Regards Yang Liu -- Yang Liu >Send users mailing list submissions to >

[QE-users] big difference between scf fermi energy and nscf fermi energy

Dear QE users, I am trying to find out the bandstructure of a semiconductor and noticed that there is a big difference between the Ferrmi energy computed from scf and nscf. If I consider the fermi energy from scf then the semiconductor becomes p-type and if I consider nscf fermi energy it

[QE-users] Fatal error in PMPI_Comm_free: Invalid communicator

*Hi Dear QE experts,* *I ran a job file of silicon (4*4*4) supercell (total 128 atoms) and ended up with the following error.* Abort(336148997) on node 40 (rank 40 in comm 0): Fatal error in PMPI_Comm_free: Invalid communicator, error stack: PMPI_Comm_free(137):

Re: [QE-users] users Digest, Vol 204, Issue 18

2. Pencil decomposition (Suraj P) Quantum Espresso automatically chooses Slab decomposition, the error you are encountering can be avoided by reducing the number of processors you are requesting in your command: mpirun -np xx pw.x -i file.in -o|tee file.out. if in case you feel that you want to

Re: [QE-users] Pencil decomposition

In the command line you should add the following: -pd .true. For eg. $/path_to_your_mpirun/mpirun -np 4 /path_to_your_qe/pw.x -pd .true. < name_of_input_file > name_of_output_file With regards, Prasenjit - Original Message - From: "Suraj P" To: "users" Sent: Monday, July 22, 2024

[QE-users] Pencil decomposition

Dear QE users, Im getting an error when I have done vc-relax calcualtion for Ni2P hexagonal lattice asking me to use pencil decomposition. Under which cards and what comment should be written to eliminate this error. Im attaching the input and output files of the same. kindly have a look into

[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] Matdyn.x bands with negative frequency after a ph.x calculation

Hi everyone, I ran a ph.x-calculation with such input: ``` outdir= './' prefix= 'rutile' fildyn= 'rutile.dyn' nq1 = 3 nq2 = 3 nq3 = 3 ldisp = .true. verbosity = 'high' tr2_ph= 1.0d-14 nmix_ph = 10 / ``` and the procedure has terminated

Re: [QE-users] Request for Guidance on HSE06 Hybrid Functional Calculations for Ag2O in Quantum ESPRESSO

Hello Moses, I can say that your input files does not indicate to QE code that you want to use the HSE functional. See 'input_dft', see https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm449 in the documentation. For hse it would be input_dft = 'hse', see

[QE-users] Request for Guidance on HSE06 Hybrid Functional Calculations for Ag2O in Quantum ESPRESSO

Dear QE Users, I am trying to run a DFT calculation using the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional to address the self-interaction error and accurately predict the electronic structure of Ag2O. I downloaded the Ag2O structure from the Materials Project, but my calculations show Ag2O

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

Dear Jibiao, it looks like the phonon code cannot find the d3 hessian matrix. When computing phonons with D3, you should run the d3hess program before phonon (and provide the file name with the dftd3_hess keyword). Documentation here: https://www.quantum-espresso.org/Doc/INPUT_D3HESS.html

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

These line do not appear in the input that you sent. kind regards On 18/07/2024 10:47, NAIMI SALMA wrote: I also noticed in the output file  of the nscf the following warning:  Reading input from nscf.in Warning: card U NI1-3D 5.2644 ignored Warning: card U NI2-3D 5.2644 ignored

Re: [QE-users] [SPAM] Re: Problem with restart_mode='restart'

Hello, what you are getting seems pretty normal to me, but I think it can be improved. Your calculation converges very badly, partially because spin-orbit is difficult but also because the starting magnetization is off by a factor three. Now that you have an idea of how strong the

[QE-users] [SPAM] Re: Problem with restart_mode='restart'

Hello, Please find the attached script file (Ni111.sh). I have already attached the input and output files. The links of the same are as follows: input (Ni(111)): https://drive.google.com/file/d/1PPb6PvDpJECKrtNUSL8RzI73V7XL1zSW/view?usp=drive_link output1:

Re: [QE-users] Problem with restart_mode='restart'

Dear Suraj, if you want any kind of meaningful answer, you should provide the input and output of the job and the script you have used to run it. kind regards On 18/07/2024 07:50, Suraj P wrote: Dear QE users, I have three queries about restarting a job. The job I was running was the

[QE-users] Problem with restart_mode='restart'

Dear QE users, I have three queries about restarting a job. The job I was running was the relaxation of a 3x4 supercell of Ni(111) surface in the computer cluster (maximum wall time is 72 hours). My queries about this job are: 1) This job (attached both input and output file) couldn't be

Re: [QE-users] hybrid pseudopotentials

Dear Giuseppe, Thank you very much for your kind reply and help. I am aware that the parameters are very low, this is just a test before production (thanks for the warning). OK, I take note of all your suggestions and I'll try it. Best regards, David :-) Giuseppe Mattioli escribió:

Re: [QE-users] hybrid pseudopotentials

On the top of this, your calculation, with proper cutoffs, is actually a big one and will require significant resources. Moreover, if you want to save time I always suggest to perform hybrid EXX calculations using norm-conserving pseudopotentials. They are much more stable in my

Re: [QE-users] hybrid pseudopotentials

Dear David, after a quick glance there are several problems with your input/parallelization setup. Regarding the parallelization, you are using 2 nodes, but only one core per node (effectively running on 2 cores), I would suggest to request the "cpus-per-task equal to the number of cpu's on

[QE-users] hybrid pseudopotentials

Dear QE users: I am working with a perovskite and I would like to obtain the Projected DOS (projwfc) with hybrid pseudopotentials. As far as I know, first a scf calculation must be done and afterwards the own projwfc calculation (scf with large number of kpoints, though). I am still in

Re: [QE-users] Cholesky Decomposition Error

Dear Antoine DESCRIPTION OF ITEMS: + Card's flags: { alat | bohr | angstrom | crystal | crystal_sg } Default:(DEPRECATED) alat Description: Units for

[QE-users] Cholesky Decomposition Error

Hello, I am trying to perform a scf calculation for a high entropy oxide, but I keep running into the following error: Error in routine pdpotrf (1): problems computing cholesky decomposition I have tried a couple of things to no avail: -Increasing the ecutwfc to 75 -Changing the

[QE-users] Convergence criterion of maximally localized Wannier function.

Dear all Hello. My question is related to how to use wannier90. In "wannier90.win" file, I heard that as the value of "num_iter(tag in wannier90.win)" is higher, spread of Wannier function(=WF) is gradually lower in wannier 90. Q1) If so, is this procedure that minimize the spread of WF

Re: [QE-users] users Digest, Vol 204, Issue 12

Thank you Lorenzo and Paolo for troubleshooting the input file error. Now the code is running smoothly. Suraj Research student, IIT Kharagpur - Original Message - From: users-requ...@lists.quantum-espresso.org To: "users" Sent: Monday, July 15, 2024 3:30:01 PM Subject: users Digest,

[QE-users] Error with cppp.x

Dear experts and users, I wanted to visualize the trajectory obtained from a vc-md calculation. Hence I have used cp.x first for sio2.cp.in file and later cppp.x for cp.in file. Although cp.x run was successful, I encountered the error 'Error reading namelist ' while using cppp.x . I searched

Re: [QE-users] dipole correction with assume isolated ESM

Dear Minoru, Thank you very much for this clarification! I finally understand it now! I have now tested my example and saw that there is no difference between a 10 angstrom vacuum region and a 20 vacuum region on either side of my slab. This is good news for me for my future calculations!

Re: [QE-users] MPI error

Nevermind, my monitor was playing tricks on me. The actual problem is the line just before "ATOMIC_POSITIONS" which is not empty, but contains several TAB characters. Remove it and the input will work hth On 15/07/2024 09:49, Lorenzo Paulatto wrote: Hello, if I understand correctly, you

Re: [QE-users] MPI error

Hello, if I understand correctly, you used the dash character «—» instead of minus sign «-» in many places all over the file. On 15/07/2024 08:05, Suraj P wrote: Dear QE users, Im trying to do a relaxation calculation of a Copper unit cell doped with Nickel. 75 % of the atoms are doped

Re: [QE-users] MPI error

Dear Suraj, it's not a "MPI error": it is an error reading the input data, notably one of the "cards". There is nothing obviously wrong in your data, but consider that errors can be produced by bad characters, DOS CR-LF characters, missing EOL (end-of-line) in the last line, ... PAolo On

[QE-users] MPI error

Dear QE users, Im trying to do a relaxation calculation of a Copper unit cell doped with Nickel. 75 % of the atoms are doped with Nickel and the remaining atoms are Copper. During the vc-relax calculation, Im getting an error message as follows, and the calculation gets automatically

Re: [QE-users] dipole correction with assume isolated ESM

Dear Lucian, By using esm_bc=bc1, you can obtain the desired results. In this case, dipole correction is not necessary. If you are calculating a system with no net dipole, the electrostatic potential on both sides will be flat and at the same level. On the other hand, if the system has a net

[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

Dear Prof. Giannozzi, Thank you for your response. I apologize for my late reply. I succeeded with the relaxation of my crystal structure achieving the following forces ans stress tensor.        Forces acting on atoms (cartesian axes, Ry/au):      atom    1 type  1   force =    

[QE-users] dipole correction with assume isolated ESM

Hello all, Is it possible to use the " assume_isolated='esm' ", with the " esm_bc='bc2' " flag for a slab geometry and perform the dipole correction? I have tried with 'esm_field=0' but it doesn't seem to enforce the 0 field in vacuum. Rather it just performs a regular scf calculation with

[QE-users] (no subject)

​Hello, I used the following commands to install Quantum Espresso on Debian 9. Is it correct? apt-get update apt-get upgrade apt-get install gfortran apt-get install mpich apt-get install quantum-espresso please help me. ___ The Quantum

Re: [QE-users] Empty dynamical matrices files

Hello, that could be the case if the phonon does not converge. It is clearly stated in the output, which you should have a look at. kind regards On 10/07/2024 23:54, Soham Ghosh wrote: Hello QE users and experts, In my phonon calculations, some of the dynamical files seem to not be

Re: [QE-users] Empty dynamical matrices files

Hello It is hard to say what happened without a look at the outputs. Could you send the output of the nq=3,3,3 calculations? One hypothesis that it is better to check is that you first did the calculation with nq =2,2,2 and then the one with nq = 3,3,3 using the same prefix. Because recover is

[QE-users] Empty dynamical matrices files

Hello QE users and experts, In my phonon calculations, some of the dynamical files seem to not be written, even though ph.x runs fine and the calculation is complete. The files are created, but are empty. I have tested this with QE-7.3 and QE-7.0. Can you kindly help me with understanding

[QE-users] How to generate average structure from an MD simulation?

Hi, Is there any post processing tools by which I can get average value of lattice parameters from cell trajectory? For example: I ran 'vc-cp' (CPMD) in quantum espresso (for Silicon) and Si.cel file is created by CPMD, which contains lattice parameters at every step. I have used 1 steps with

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

On 09/07/2024 15:08, NAIMI SALMA wrote: Dear Lorenzo, I extracted Efermi (Ef) from the output then I plotted E-Ef and I got this plot As you see here the E-Ef is not aligned with zero. How can I fix this plz? Hello, the picture is perfectly fine for me. Where would you expect the Fermi

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

Hello, if I understand correctly your question, bands are not aligned with the Fermi energy at zero. The alignment is consistent with having an average vanishing electrostatic potential. If you want to have E_f at zero, you need to get the value of E_f from the output file and translate the

[QE-users] [ DFT+U ] DOS for closed-shell systems

Dear users of QE, I was running some tests with LiCoO2 within the DFT+U(+V) framework. I decided to compare the DOS obtained by such results and also with the results form materials project (mp-22526). See attached figure.

[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.

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