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

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

Re: [QE-users] [SPAM] atomic positions/coordinates for single molecule

For solids: CSD database - organic ICSD database - inorganic Rest : molecular modeling as starting point ? Try Avogadro free code before something more complex ... Maybe I do not understand the question. Coorinates are experimentaly known only for solids becouse only X-ray , neutron or electron

Re: [QE-users] [SPAM] Convergence issue in spin-polarized SCAN calculation

Hi I apology to QE users, but my solution: Use instead of QE CASTEP, witch generates pseudopotentials on the fly optimized for given functional (no databases used) ... It solves all the pseudopotential database issues .. Supports rSCAN, r2SCAN ... I hope QE authors will sometime add to the

Re: [QE-users] libxc needed for this functional - QE bulid with libxc

e help file: /usr/share/openmpi/help-mpi-api.txt: No such file or directory. Sorry! From: Paolo Giannozzi Sent: Tuesday, December 19, 2023 12:01 PM To: Quantum ESPRESSO users Forum Cc: Husak Michal Subject: Re: [QE-users] libxc needed for this functional - QE

Re: [QE-users] libxc needed for this functional - QE bulid with libxc

, December 19, 2023 12:01 PM To: Quantum ESPRESSO users Forum Cc: Husak Michal Subject: Re: [QE-users] libxc needed for this functional - QE bulid with libxc On 12/17/23 10:16, Husak Michal via users wrote: > We had de-facto stopped QE usage, because from the version 7.0 QE support for &g

Re: [QE-users] libxc needed for this functional - QE bulid with libxc

or what you see. Michal Husak From: chan yong keat Sent: Sunday, December 17, 2023 8:53:50 AM To: users@lists.quantum-espresso.org; Husak Michal Subject: Re: [QE-users] libxc needed for this functional - QE bulid with libxc Hi Mr Michal Husak, I have pro

Re: [QE-users] Libxc

I belive you must at first compile LibXC separately, preferably perform its self test ... Than you can buld QE At least it was working for me (under cygwin on Win 7) ... Michl Husak From: users on behalf of Boucherdoud Ahmed Sent: Wednesday, August 16,

Re: [QE-users] Fail to download pseudopotential for test-suite on Mac.

I had identical problem ... The reason was the use of Windows "wget" instead of cygwin/Linux "wget" ... Native Windows "wget" does not accept the QE setup script syntax Maybe there is similar issue with mac "wget" ? On Windows the solution was to rise the cygwin "wget" preference by path

[QE-users] Why does normal QE build require to compile GPU dependent routines ?

Hi I am tiring to recompile QE 7.1 under Windows + cygwin64 (environment described in another E-mail). I am able to get a pure serial QE version (no MP no MPI) in such way passing the QE test-suite ... if I try MP or MPI build, I get error message below ... I do not understand why a standard

[QE-users] Can anybody explain, how does QE work with space group symmetry ?

Hi Can anybody explain, how does QE work with space group symmetry ? I am a crystallographer - no need to explain theory ... Let speak e.g. about e,g, P212121 I expect: A) When space_group = 19, QE generate the 3 more molecules from 1, check the lattice is P (eventually transforms to P from

Re: [QE-users] Defining C diamond structure cp.x

The most save and correct way is not to use ibraw, but space group number ... I will generate correct diamond for you toomorow (I work with my students on CIF->QE convertor with GUI ... But diamond is so simple, it can be done by hand You need just the SG number (i do not remember Fd3m

Re: [QE-users] Impossible to download pseudopotential for QE test-suite

tained for many years. So, users should not be advised to use it as an assistant. [1] http://nninc.cnf.cornell.edu/ Regards, HZ On Fri, Feb 4, 2022 at 10:45 PM Husak Michal mailto:michal.hu...@vscht.cz>> wrote: I had finally identified the issue with cygwin64 as well ... The cygwin

Re: [QE-users] Crystal structure changes while doing vc-relax calculation.

If you use space group for QE setting, you can enter ONLY the symmetry independent atoms ... Othervise QE will generate the atoms based on symetry multiple times = overlap. If your supercell keep the original symetry it will work ... If your supercell does not have the original symmetry and it

Re: [QE-users] Crystal structure changes while doing vc-relax calculation.

Suggestion: Try to describe your system by the help of crystal_sg and correct space gropu nuber (space_group) Correct ibrav will be generated automatically , no need to eneter ... And you will need to ente ronly the symmetry idedpendent atoms = less mistakes. And you do not risk QE will fidn

[QE-users] Still fighting with OpenMPI issue in QE 7.0 cygwin64 build ...

Hi After solving the "curl" conflict I can finally run test-suite for QE 7.0 cygwin64 gfotran build ... I test only the pw Results: 1) serial 225 out of 226 tests passed (1 skipped). (numeric errors pw_relax - relax-extfor.in ) 2) OpenMP 225 out of 226 tests passed (1 skipped). (numeric

Re: [QE-users] Impossible to download pseudopotential for QE test-suite

I had finally identified the issue with cygwin64 as well ... The cygwin64 was using the Windows version of curl ... After installing the cygwin64 native version of curl (not default part of cygwin64 installation) the QE pseudo download works with original scripts without any modification ...

Re: [QE-users] Impossible to download pseudopotential for QE test-suite

I can confirm the issue is related to the cygwin64 probably ... I was able to handle the problem by modifying the content of the check_pseudo.sh file in following way: Original not working for cygwin64: ${DOWNLOADER} ${ESPRESSO_PSEUDO}/${pp_file} ${NETWORK_PSEUDO}/${pp_file} 2> /dev/null

Re: [QE-users] Impossible to download pseudopotential for QE test-suite

Hi The sequence bellow still does note work. I had done this carefully 2x. Still getting the result bellow ... Running QE 7.0 under cygwin64 USER@USER-PC /cygdrive/m/My_project/fortran/qe/qe-7.0/test-suite $ more ENVIRONMENT # Copyright (C) 2001-2016 Quantum ESPRESSO group # # This

Re: [QE-users] Two important notices

Dear Paolo Thank you for your advice ... I had followed exactly the instructions you give bellow, but the downloads of test-suite pseudopotential does not still work. After the clean up + 2 changes I still get: USER@USER-PC /cygdrive/m/My_project/fortran/qe/qe-7.0/test-suite $ make pseudo

[QE-users] Impossible to download pseudopotential for QE test-suite

Hi I am trying to run the tests form the QE test-suite. The result is: USER@USER-PC /cygdrive/m/My_project/fortran/qe/qe-7.0/test-suite $ make pseudo Download of O.pz-rrkjus.UPF FAILED, do it manually -- Testing aborted! make: *** [Makefile:35: pseudo] Error 255 I get an advice on this forum

Re: [QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).

-content/uploads/upf_files/ is not a website. Then `make run-tests-pw-parallel` will work. Ye === Ye Luo, Ph.D. Computational Science Division & Leadership Computing Facility Argonne National Laboratory On Thu, Feb 3, 2022 at 5:48 PM Husak Michal mailto:michal.hu...@vscht.cz>>

Re: [QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).

Hi This does not work. The link bellow is not accessible in any mode ... https://www.quantum-espresso.org/wp-content/uploads/upf_files/ Forbidden You don't have permission to access this resource. Apache/2.4.38 (Debian) Server at www.quantum-espresso.org

Re: [QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).

tory On Thu, Feb 3, 2022 at 4:31 PM Husak Michal mailto:michal.hu...@vscht.cz>> wrote: Hi Thank you for your advice. I do not thing my environment is wrong - I was able to compile similar code (CASTEP) with same environment in both MPI, and OpenMP version and it is 100% functional wit

Re: [QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).

... Michal Husak From: users on behalf of Husak Michal Sent: Thursday, February 3, 2022 10:26 PM To: Quantum ESPRESSO users Forum Subject: [QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI). Hi I am trying to find why the MPI build

[QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).

Hi I am trying to find why the MPI build (gfortan + OpenMP) does not work for QE 6.6-7.0 The code stops in the routine good_fft_order (in fft_support.f90) on following statement IF (np <= 0 .OR. np > nr) & This is called from realspace_grid_init (in fft_types.f90) ... Following command

[QE-users] Performance of Windows QE build (cygwin64, OpenMP, gfortran) low ...

I am trying to build a Windows QE binary by cygwin64, OpenMP and gfortran ... I was successful, but I see the performance is pure, result of my comparison tests bellow. Simple PBE L-alanine SCF calculation. The comparison is done with QE 6.4.1 build (made by others I am not able to

Re: [QE-users] Does QE contain any OpenMP optimization ?

.. Michal Husak From: users on behalf of Paolo Giannozzi Sent: Sunday, January 30, 2022 5:52 PM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] Does QE contain any OpenMP optimization ? On Sat, Jan 29, 2022 at 10:16 PM Husak Michal mailto:michal.hu..

[QE-users] Does QE contain any OpenMP optimization ?

Hi I was comparing the speed of QE build with --enable-openmp and --disable-openmp MPI was disabled ... >From what I see OpenMP is activated but the speed gain is zero ... I was searching for OpenMP optimization flags in QE fortran code like !$OMP PARALLEL etc ... But I did not find any

[QE-users] Error in routine good_fft_order (1): invalid np

Hi I had compiles MPI version of QE 7.0 for Windows in 2 different ways: 1) by cygwin64 + OpenMPI 2) by MSYS2+ Microsoft MPI + MinGW In both situation I get following error: Error in routine good_fft_order (1): invalid np I have no idea what to do ... it must work because the same

[QE-users] Fail to build QE with MSYS2 and gfortran Fatal Error: device_auxfunc_interf.f90: No such file or directory

I am trying to buld QE 7.0 under MSYS2 and gfortran. I am on internet = devxlib folder is correctly loaded and unpacked. The file device_auxfunc_mod.f90 exist in the src directory ... Whatever I do I sill get builds error listed below ... Any idea what to do ? make[3]: Entering directory

Re: [QE-users] Fatal Error: device_auxfunc_interf.f90: No such file or directory

Sorry I had in mind MSYS2 environment and gfortran Michal ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] Fatal Error: device_auxfunc_interf.f90: No such file or directory

Hi I am trying to build QE by NAYA2 environment and gfortran. configure works OK ... make generate error shown bellow ... Did I miss something ? Similar problem was already discussed in relation to Mac rebuild in this mailing list with no conclusion ... Michal Husak UCT Prague ... configure:

[QE-users] Error in routine good_fft_order (1): invalid np

Hi I am trying to run QE 7.0 in the MPI mode ... I consistently get following output and code termination: %% Error in routine good_fft_order (1): invalid np

[QE-users] Bad performance of OpenMP builds linked to fftw3_omp

Hi I was getting horrible bad performance of QE 7.0 when build with --enable-openmp option. This did not happened with previous version (6.8) ... There was an approx. 8x speed down ... I had traced the problem to the link with fftw3_omp library witch was added in the 7.0 release for the

[QE-users] Correct QE build for Windows using OpenMP

Hi I am trying to build qe 7 for windows and to use OpenMP parallelization. I use cygwin64 and gpfortran ... >From the manual I understand OpenMP builds should be done by configure --enable-openmp--disable-parallel This will enable OpenMP and disable MPI parallelization , correct ? I

Re: [QE-users] About confirmation of ground state energy of isolated atom

Maybe it can be added: Only total energy differences are, provided they are calculated in the same supercell and with the same wfc/density cutoffs and with same k-point sampling scheme ? ** Dear Poonam S. As a general rule, total energies are not meaningful

Re: [QE-users] About confirmation of ground state energy of isolated atom

Maybe it can be added: Dear Poonam S. As a general rule, total energies are not meaningful in the case of plane-wave/pseudopotentials calculations in periodic boundary conditions. Only total energy differences are, provided they are calculated in the same supercell and with the same wfc/density

Re: [QE-users] QE automatically converge centered cell to primitive ?

I understand that Qunatum Espresso on its will change centered cell to primitive,not changing the overal symmetry ... It create equivalent descriptipn in lover system with primitive cell automatically ... And it change the crystallographic system and lattice parameters as well The question

Re: [QE-users] Covergence problem with different size of cell

It this a really functional file ? tstress= ture ** This can not work - tstress= .true. I do not see any dispersion correction with PBE functional usage + cell parameter relaxation ... This usually give nonsense cell parameters ... Michal Husak UCT Prague

Re: [QE-users] Doubt regarding vc relax and relax - Reg

I am a crystallographer using QE for crystal structure verification. If I do not know sure the lattice parameters (I work e.g. on structure prediction), I must do vc-relax ... If I know the lattice parameters experimentaly and I want to study something on a crystal with this parameter known

Re: [QE-users] Doubt in performing vc relax and relax - Reg

You are wrong. During scf you do not change lattice parameters. Relax is used when you are sure about lattice parameters - eg. from X-ray diffraction. From: users on behalf of singaravelan T R Sent: Sunday, April 18, 2021 8:38:16 AM To:

[QE-users] Binary version of Qunatum Espresso 6.7 with mGGA library (SCAN) for WIndows 10 ?

Hi Can anybody give me access to Quantum Espresso 6.7 wit mGGA library linked (I need SCAN functional) ? I need binary compiled with Microsoft MPI working under Windows 10 ... I had failed to recompiled the code by cygwin64 environment myself ... I had found only 6.4.1 Quantum Espresso

Re: [QE-users] crash of fs.x

Hi I can not give you a glue for QE ... I have a lot of identical issues (what work on one system, does not work on another) with CASTEP code ... In all cased the reson was the used Fotran compiler and eventually mathematics libraries .. I suggest to ask the peopel on anothe supercomputer

Re: [QE-users] crystal definition

Forget this method. Get a CIF file for the structure you want to stady and use the space group based crystal definition ... From: users on behalf of valeria arteaga muñiz Sent: Sunday, January 31, 2021 5:26:37 AM To: users@lists.quantum-espresso.org Subject:

Re: [QE-users] two version of QE in serial environment

Under Windows for sure. Just specify in some startup .bat file from what directory you want to run pw.exe = version. Linux will work similary ... From: users on behalf of Mainak Ghosh Sent: Saturday, December 19, 2020 12:32:02 PM To:

Re: [QE-users] Using symmetry in input structure description

Thank you for the answer ... To be 100% sure I had tested on diamond the computational time (all parameters set identical). 1) Material cloud generated file based on ibrav = 0 definition (BURAI generates the same) scf time 22.11 sec 2) The same file but diamond was described by space group

[QE-users] Using symmetry in input structure description

Hi I have a question to QE developers. The Material Cloud as well as BURAI gui generate QE files without information about the cell centering (Bravais lattic). As the result QE calculates with 2-4x more atoms than neccesary in the corresponding primitive non-centered unit cell ... Does it realy

Re: [QE-users] QE didn't generate output files in scf calculation

to find how I can solve this problem and run scf calculation. Thanks Mahsa [Capture.JPG] On Sat, Nov 28, 2020 at 12:53 AM Husak Michal mailto:michal.hu...@vscht.cz>> wrote: Sorry The sintax is: mpirun -np 4 pw.x < scf.in<http://scf.in> > scf.out You work probably on Linux ... On W

Re: [QE-users] QE didn't generate output files in scf calculation

ect: Re: [QE-users] QE didn't generate output files in scf calculation I do that, but I received this error: How can I run this file?? No executable was specified on the mpirun command line. Aborting. On Fri, Nov 27, 2020 at 10:33 PM Husak Michal mailto:michal.hu...@vscht.cz>> wrote: Correct

Re: [QE-users] QE didn't generate output files in scf calculation

Correct sintax: mpirun -np 4 < scf.in > scf.out Check documentatio. The filenames are not paramsters, but IO sources .. From: users on behalf of M.Golmoammadi Sent: Friday, November 27, 2020 7:50:58 PM To: users@lists.quantum-espresso.org Subject: [QE-users] QE

[QE-users] Time difference between PBE and PBE0 - PBE0 too long (not finishing) ...

I would like to ask what is the typical time difference between running PBE and and the hybrid PBE0 ... Using CASTEP the PBE0 takes typically 200-1000 x more time than PBE ... This is OK , I run CASTEP on a 1000 node supercomputer and work is done in a few days typically ... I had run PBE

[QE-users] PBEh-3c, HSE-3c, sHF-3c functional equivalent in Quantum Espresso

Hi I work on a specific problem - study of H proton transfer in molecular cocrystals. Standard functionals (PBE, PBE0, B3LYP) produce incorrect results. Details: https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201809381 I would like to test in Qunatum Espresso the suggested

[QE-users] Optimal QE setup for molecular crystals (pseudopotentials, k-space campling, performance) ..

Hi all ... Before I continue I would like to mentioned I had done the homework on this topic (checked mail list, studied about 20 related articles, done a few hundred test calculations by QE and CASTEP) ... The target of my work is to verify (enhance quality) of X-ray based molecular crystal

Re: [QE-users] Sub optimal performance on 32 core AMD machine

No. I do no use hyperthreading. I had checked both OpenMPI and OpenMP - in outup file ... It shows what I set by the launch and enviromental variable correctly. If I use more than 4 cores in any way, I get no speed up ... From: users on behalf of Pietro Delugas

Re: [QE-users] CASTEP to QE setup parameters conversions

mic displacement system will make in each BFGS cycle to achieve converge. On Sun, 15 Nov 2020, 1:37 am Husak Michal, mailto:michal.hu...@vscht.cz>> wrote: > First of all, you can find all the information about units of data in pw.x > input manual. For conv_thr the units are missing in

Re: [QE-users] CASTEP to QE setup parameters conversions

Just in case you want to check my table comparing QE - CASTEP setup parameters. It can be downloaded from this link: https://uloz.to/file/ago6c1MMiIWU/qe-castep-param-comparison-xls Let me know please, whatever you thing my conclusions related to the parameters correspondence/ transformation

Re: [QE-users] CASTEP to QE setup parameters conversions

same purpose. All the energy units are in Rydberg, as mentioned in manual. Hope it helps. I am also facing similar problems by going from QE to SIESTA. Keep in touch Regards Yuvam On Sun, 15 Nov 2020, 12:43 am Husak Michal, mailto:michal.hu...@vscht.cz>> wrote: Hi all I was working a l

Re: [QE-users] CASTEP to QE setup parameters conversions

: Saturday, November 14, 2020 8:22:48 PM To: Quantum ESPRESSO users Forum; Husak Michal Subject: Re: [QE-users] CASTEP to QE setup parameters conversions One possibility would be to upload your structure (or in principle even your CASTEP .cell file) here: https://www.materialscloud.org/work/tools

[QE-users] CASTEP to QE setup parameters conversions

Hi all I was working a lot with CASTEP last years ... I want to switch some my projects to QE + do head to head comparison with CASTEP. I am confused by some selected corresponding setup parameters conversion (I had handled the rest including input formats conversion myself): QE: