Re: [QE-users] SrTiO3 Structure not converged

Dear Sidra If you want to optimize the lattice constant of cubic SrtiO3 it would be better to do it for the simple 5 atom cubic cell, using a 2X2X2 supercell and constraining the system to remain cubic (cell_dofree = 'ibrav') may cause troubles. best wishes Pietro Il 6/18/2021 8:58 AM,

Re: [QE-users] Web pages broken

sorry we are still having issues. We will try to solve them as soon as possible. Pietro On 31/05/21 06:44, Takahiro Chiba wrote: Dear users and devs, There seems to be an issue in web page. https://www.quantum-espresso.org/pseudopotentials It cannot be displayed. Maybe not only this page

Re: [QE-users] QE e-School 17-28 May 2021 Reminder

Dear all the deadline for applying to the "MaX e-School on Advanced Materials and Molecular Modelling with Quantum ESPRESSO"  expires next Friday: 30 April 2021. Please find more details in the previous  message. best regards --  Pietro Il 4/5/2021 10:46 AM, Paolo Giannozzi ha scritto:

Re: [QE-users] test-suite problem

sorry for the wrong information, I mistyped the url, I checked better and the old url still works. Might it be that you are running the test-suite from some compute node that can’t reach external http servers Sent from Mail for Windows 10 From: Pietro Delugas Sent: Saturday, April 10

Re: [QE-users] test-suite problem

Maybe some setting in the server has changed. ☹ Use this url instead http://www.quantum-espresso.org/upf_files/ I just checked and works Pietro Sent from Mail for Windows 10 From: we...@chemie.uni-siegen.de Sent: Saturday, April 10, 2021 5:13 PM To: users@lists.quantum-espresso.org

Re: [QE-users] QE-GPU and KGEC

never mind I just tried and it doesn’t work. It expects everything in the old format not only the wave functions. The only way to go is to use the 6.1 for GPU. Pietro Sent from Mail for Windows 10 From: Pietro Delugas Sent: Thursday, March 18, 2021 8:11 PM To: Quantum ESPRESSO users

Re: [QE-users] QE-GPU and KGEC

Hi It seems that the program reads the uncollected format with davcio. Hopefully it is sufficient you set disk_io=’high’ and the uncollected files will be written and kept after the run. Hope this helps Pietro Sent from Mail for Windows 10 From: Dario Baratella Sent: Thursday, March 18,

Re: [QE-users] Installing QE 670 on AMD EPYC

Dear Chandan Fox is probably compiling using a different compiler. Check the make.inc file and see if F90 is set to the same compiler used by mpif90 The command mpif90 --show will tell you which compiler is used by mpif90 set F90 to the same compiler do make clean and then make pw

Re: [QE-users] Prefix.save

Hi Those are temporary files that are created during the run and deleted when the execution terminates after reaching the convergence. If you find those files and you don’t find the wavefunction files inside the save directory it means that your calculation didn’t terminate correctly. You

Re: [QE-users] error in applying magnetic properties offerritebased materials

 of experimental data has been changed incredibly. I think what can solve our problem is solving convergence problems by applying high spin for Fe atoms in my structure. But I do not know how to introduce high spin to have successful convergence. thanks ahead Mahsa On Fri, Mar 5, 2021 at 6:21 PM Pietro

Re: [QE-users] error in applying magnetic properties of ferritebased materials

Dear Mahsa The error message you posted is the one of the MPI library. The error message from the program should printed out in the ouput file could you post that one? Regards Pietro Sent from Mail for Windows 10 From: M.Golmoammadi Sent: Thursday, March 4, 2021 1:41 PM To: Quantum

Re: [QE-users] Pseudopotential created by ld1.x error: Error inarraytorealdp Too few elements found

Hi The mechanism for reading the pseudos has changed since last 6.7 version, and this error should not show not at least with this message in the last version. Hopefully if you use 6.7 the error will be fixed. Pietro Sent from Mail for Windows 10 From: Elio Physics Sent: Wednesday,

Re: [QE-users] hp.x error in Cygwin64 Terminal

Hello The problem is on the supercomputer side. I am not sure that hp.x was already distributed in QE when the 6.4.1 version was released. Have you checked that the hp.x executable is in the executable path ? Regards – Pietro Sent from Mail for Windows 10 From: 한현구 Sent: Friday, January

[QE-users] Quantum Espresso Hackathon 2021

Dear all We are organizing a Quantum ESPRESSO (QE) virtual hackathon, to be held online (using Zoom) in the afternoons (2-6 PM, CET) of 15, 22, 29 January. The goal of this meeting is to work on selected topics (preliminary list is here https://forms.gle/iNzbBh4rrDMYUiCG6) to advance the QE

Re: [QE-users] Error in VCA with QE v6.6 (virtual_v2.x)

/-/merge_requests/1243/diffs?commit_id=47953f0be5c98d0706e152694d1435579d86a7fd Paolo On Thu, Dec 17, 2020 at 8:20 AM Pietro Delugas wrote: Hi   this should be a bug in version 6.6., fixed  in 6.7  https://github.com/QEF/q-e/releases/download/qe-6.7.0/qe-6.7-ReleasePack.tgz   regards Pietro   Sent from

Re: [QE-users] Error in VCA with QE v6.6 (virtual_v2.x)

Hi this should be a bug in version 6.6., fixed in 6.7 https://github.com/QEF/q-e/releases/download/qe-6.7.0/qe-6.7-ReleasePack.tgz regards Pietro Sent from Mail for Windows 10 From: Soumyadeep Sent: Thursday, December 17, 2020 4:48 AM To: Users Subject: [QE-users] Error in VCA with QE

Re: [QE-users] Pseudopotential not readable

Hi Pooja Sorry I forgot to remove the xml header before uploading it. In these cases you may either download it using wget or curl, or simply right click, select visualize source an then select all and copy as usual. I am going to remove the header in any case. Best regards Pietro Sent

Re: [QE-users] pw.x wavefunction files

Which version of the code are you running ? In old versions, collected wfc files were written in the save directory only when collect_wfc=.true. was specified. Now they are always saved in the collected format, and uncollected ones are saved only when the calculation did not terminate

Re: [QE-users] Possible out of bounds while fixing pseudo

Hi If the calculation finished smoothly you can ignore it. To avoid the message in the future just remove the from the PP_INPUT at the beginning of the file. Pietro Sent from Mail for Windows 10 From: rekha sharma Sent: Thursday, November 26, 2020 11:37 AM To: Quantum ESPRESSO users

Re: [QE-users] QE-6.5 with hdf5 library

H5fc or h5cc should be in the hdf5/bin directory. The fact that it isn’t usually means that you have compiled hdf5 without the fortran support. You should recompile it with it. Sent from Mail for Windows 10 From: rekha sharma Sent: Wednesday, November 18, 2020 7:37 PM To: Quantum ESPRESSO

Re: [QE-users] QE-6.5 with hdf5 library

There should actually be the -D__HDF5 flag defined in the make.inc Is there a directory called /home/rekha/soft/hdf5/bin ? And inside the directory an executable called h5fc or h5pfc. I yes what is the output of h5fc –show ? Sent from Mail for Windows 10 From: rekha sharma Sent: Wednesday,

Re: [QE-users] QE-6.5 with hdf5 library

Hi try just with –with-hdf5=/home/Rekha/hdf5 It should work. The other options you were using might have been added after the release of 6.5 . Pietro Sent from Mail for Windows 10 From: rekha sharma Sent: Wednesday, November 18, 2020 5:43 PM To: Quantum ESPRESSO users Forum Subject:

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

Hi Are you using hyperthreading ? If yes, you should try to use only 32 cores. Check the total number of processors at the beginning of the run. The program makes an intense usage of the cpus so that hyperthreading is usually inefficient. Pietro Sent from Mail for Windows 10 From:

Re: [QE-users] Incorrect identification+generations of atoms inspecialpositions (space_group options used).

It tells me atom 7 and 150 overlap, 7 should be O -0.503 0.4513 0.3517 As for 150 I don’t know, not very easy to spot in a short time. Pietro Sent from Mail for Windows 10 From: Michal Husak Sent: Thursday, November 12, 2020 12:19 PM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users]

Re: [QE-users] Incorrect identification+generations of atoms in specialpositions (space_group options used).

Hi which version of the code are you using ? with qe-6.6 using your parameters I got two positions site n. atom positions (alat units) 1 Zn tau( 1) = ( 0.4873906 2.5406690 1.4472625 ) 2 Zn tau( 2) = ( 0.3343454

Re: [QE-users] Band unfolding code recommendations

No the 2 formats are different. So yes you get the same error for any version from 6.3 and on. If you are using 6.3 you can still use the old format passing the –disable-xml to the configure script. Hope it helps Pietro Sent from Mail for Windows 10 From: Soumyadeep Sent: Friday, October

Re: [QE-users] pp.x does not seem to finish

sorry I thought the execution of PW went fine. It seems you have compiled the program for serial execution and then linked to parallel libraries. you should configure for parallel execution and recompile the codes. if it doesn't work, could you send me the make.inc file for checking  ?

Re: [QE-users] pp.x does not seem to finish

Hi no it shouldn't take that long. According to the output you should be   running on 5120 processors, that would indeed be a terrific workstation :-). the openmp version of the code is a little bit tricky, if the number of available threads is not specified it tries to as many as it

Re: [QE-users] plot_num=11: strange behavior with GBRV PPs

Hi I guess it depends on the choice done for the local potential of the pseudo. Here’s a comparison of the local potential of the GBRV and PseudoDojio Na pseudos. The bump in the local potential is compensated by the nonlocal parts of the pseudopotential. Pietro Sent from Mail for

Re: [QE-users] information about PGI compiler v20+ download

The name is different nvfortran and so on but it is the continuation of PGI compilers suite with the new brand. Sent from Mail for Windows 10 From: Sitangshu Bhattacharya Sent: Sunday, October 18, 2020 9:21 AM To: Quantum Espresso users Forum Subject: Re: [QE-users] information about PGI

Re: [QE-users] information about PGI compiler v20+ download

Hello here’s the link https://developer.nvidia.com/hpc-sdk regards Pietro Sent from Mail for Windows 10 From: Sitangshu Bhattacharya Sent: Sunday, October 18, 2020 8:45 AM To: Quantum Espresso users Forum Subject: [QE-users] information about PGI compiler v20+ download Dear all, I am in

Re: [QE-users] Is "block" a FORTRAN keyword? I see funny color in line qe-6.6/Modules/input_parameters.f90:656 when I open the file with VSCode or gedit

sorry I am getting lost, do you ge the error compiling QE with gfortran or you get the error using Julia ? On 13/10/20 04:01, 连云龙 wrote: thanks for all the quick replies! I have created a github repo for my project. https://github.com/algorithmx/QE/ I am trying to break QE into small

Re: [QE-users] Problem for testing k convergence

Hello it seems fine; you are almost at convergence. If I understand your doubt, you are confusing with the convergence in cut-off energy. At variance with convergence for the plane wave basis set, the convergence in the k-points mesh is not "variational". It is not that a denser mesh has

Re: [QE-users] CrI3 showed wrong symmetry in optimization

Hi your positions are slightly displaced w.r.t the full symmetric ones. not that slightly in fact. Using lattice vectors use by pw for ibrav=4 Cr positions should be something like (1/3,2/3,c) and (2/3,1/3, c) And I positions (x, 0, c-z), (1-x, 1-x, c-z), (0,x,c-z) And (1-x,0,c+z),

Re: [QE-users] Band structure

Hello the program says there  is something wrong in your input. Here's a small description of the namelist of bands.x, https://www.quantum-espresso.org/Doc/INPUT_BANDS.html jusy check that everything is correct and if you don;t find anything wrong  post the input greetings Pietro On

Re: [QE-users] negative sign of magnetization

Hello the sign of magnetization just means that you have more occupied states in the down channel than in the up channel. But this should be symmetric: if you had started with starting_magnetization=1 for Ni you would have a final positive total magnetization and these two results are

Re: [QE-users] vc-relax produces weird result with PAW pseudopotentials

Hi the last one is probably the calculation done at the end of the vc-relax calculation with reinitialized plane wave basis set. It might be that, because of the lower cutoff the relaxation with the PAWs is more affected by the non reinitialized basis set. You could simply increase the

Re: [QE-users] Fwd: Installation of Quantum espresso on CentOS

Hello the procedure for installing quantum espresso is practically the same in any unix system. You can find it here: `http://www.quantum-espresso.org/Doc/user_guide/node7.html most of the time sections from 2.1 to 2.3 are enough if you meet any specific problem you can ask here. best

Re: [QE-users] DFT-1/2 method

Hello Try to copy the PP_PSWFC from the original file 'Si.pbe-nl-rrkjus_psl.1.0.0.UPF' replacing the all 0s one contained in Si.PBE.0.25.UPF. Other thing you can do is to replace the pseudo file name in data-file-schema.xml before running projwfc.x. Hope it helps Greetings – Pietro

Re: [QE-users] Pseudo potential

reading the data? Are you saying on the basis of data written below "k = 0. 0.-1. (  4508 PWs)   bands (ev):" or the "Occupation numbers." I apologize in advance if it is a stupid question, I am very new in DFT. Regards Yuvam Bhateja On Mon, 31 Aug 2020, 1:

Re: [QE-users] Pseudo potential

Hi  from the results of your calculation you have fractional occupations.  Does the literature report this material as insulator or as metal ?  It might be that this fractional occupations are caused by the wrong dispersion of the some atomic states. This a very well known problem of LDA or

Re: [QE-users] Problems running make pw

Hi It is cpp itself, it is some compiler in macOS Redefining CPP in make.inc should ork Try CPP = gcc -E Sent from Mail for Windows 10 From: Paolo Giannozzi Sent: Saturday, August 29, 2020 5:33 PM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] Problems running make pw Mac OS

Re: [QE-users] [QE-user] Problems when running pp.x

no try to switch to a newer version of qe. I you wish you can send me privately the 3d data, the .pot file. I will check if there is anything else going wrong greetings - Pietro On 24/08/20 10:13, Thanh-Nam Huynh wrote: Dear Pietro, Thank you for your answer. I tried to specify nx, ny and

Re: [QE-users] [QE-user] Problems when running pp.x

sorry I forgot to answer :-( try to add nx ny and nz to the namelist and  have care to run pp.x with one mpi task only. Hope it solves your problem Pietro On 20/08/20 05:11, Thanh-Nam Huynh wrote: Dear Pietro, Thank you for response. Here is the input for the scf calculation:  

Re: [QE-users] [QE-user] Problems when running pp.x

Hi Impossible to tell what happened with so few details Could you provide the input of the scf calculation and of pp.x at least. Pietro Sent from Mail for Windows 10 From: Thanh-Nam Huynh Sent: Wednesday, August 19, 2020 4:54 PM To: users@lists.quantum-espresso.org Subject: [QE-users]

Re: [QE-users] ?= ?==?utf-8?q? Same run not accelerated when starting from converged rho and wf

Hi It’s strange. Have you checked whether this happens only in library mode or always ? What about if you use uspp instead of paw ? Sent from Mail for Windows 10 From: Antoine Jay Sent: Monday, August 17, 2020 9:16 AM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users]?==?utf-8?q?

Re: [QE-users] difference in the order of k/q points with pw.x and ph.x

Hi Hari They are generated by two different routines and probably with two different algorithms. Why are you worried about their ordering ? they are two different things. One is a MP mesh used to estimate integrals of periodic functions in the Brillouin Zone exploiting phase

Re: [QE-users] wrong celldm(3) with ibrav -13 in phonon

Yes in principle yes, the error is caused by pw.x writing the wrong structural information. I would rather have a look to this previous post in the mailing list though https://www.mail-archive.com/users@lists.quantum-espresso.org/msg37982.html even more if it is an heavy calculation …

Re: [QE-users] wrong celldm(3) with ibrav -13 in phonon

Hi it should be fixed in the develop version and in the new release which should eventually be ready. in the meantime you can try to download the current release candidate from this link. https://gitlab.com/QEF/q-e/-/archive/qe-6.6rc/q-e-qe-6.6rc.tar.gz Pietro On 04/08/20 07:12, Zeeshan

Re: [QE-users] Phonon Density of States by atomic type

Hi I was also surprised to discover it.  Matdyn.x prints all the projected  phononic dos in the dos files, they are the columns on the right of the total dos. Pietro Il 8/3/2020 8:03 PM, Nicola Marzari ha scritto: On 03/08/2020 18:39, Baer, Bradly wrote: Hello, I was consulting the

Re: [QE-users] Computing frozen phonons for a ferromagnetic system

Hi  the starting_magnetization is specified per species not per site, this may be sometime not very practical, but in your case warrants  that the supercell is initialized in the same way as the  bulk one. Consider also that if the ferromagnetic solution is stable, the final density and

Re: [QE-users] Modifying the NSX?

you need to modify line 16 in Modules/parameters.f90 and set ntypx to 15 or larger and recompile. no issue in doing this, maybe some memory issue if the the number is too large, but 15 should not. regards - Pietro On 27/07/20 21:06, Stephen Zhang wrote: Hi everyone, I'm trying to do a

Re: [QE-users] Errors reading psudopotential files, "not a valid URI"

Hello could you try newer releases ? as far as I know people have been using qe in windows without such issues.   To simplify things you could use the Quantum Mobile virtual machine. You can download it here https://www.materialscloud.org/work/quantum-mobile. Otherwise on windows I

Re: [QE-users] Thermal trap ionizations energy evaluation

Dear Timofey Yes the compensation is between the Hartree term and the Ewald sum works independently from the functional. Hopefully energy values should not be completely different, just small differences which should decrease with the distance. About using the Makov-Payne corrections

Re: [QE-users] Wrong position of fermi level in bulk Cr2O3

Bhateja Sent: Thursday, July 23, 2020 6:01 PM To: Quantum ESPRESSO users Forum Cc: Pietro Delugas Subject: Re: [QE-users] Wrong position of fermi level in bulk Cr2O3 Thank you for the reply. I am not sure how to solve this problem. I tried using different pseudopotentials with diffrent XC. Even

Re: [QE-users] Wrong position of fermi level in bulk Cr2O3

Dear Yuvam When one uses smeared occupations in systems with a large gap ( significantly larger than the smearing) the final value of the Fermi level returned from the calculation may be any value within the band gap sufficiently far from the band edges (HOMO and LUMO). All the values in

Re: [QE-users] c_bands: 2 eigenvalues not converged

Mon 20 Jul 2020 at 2:21 p.m., Pietro Delugas wrote: Hi Does the program stops becoause too many errors have not converged or, the calculation keeps going on ? In the latter case  I would not worry about the warning, it’s just a waning.   In case it stops because too many eigenvalues have no

Re: [QE-users] c_bands: 2 eigenvalues not converged

Hi Does the program stops becoause too many errors have not converged or, the calculation keeps going on ? In the latter case I would not worry about the warning, it’s just a waning. In case it stops because too many eigenvalues have not converged, you have a very small threshold for the

Re: [QE-users] Units for {crystal_b} Configuration

Dear Stephen Zhang crystal_b for positions is meaningless, it is used only for specifying K-POINTS  paths in band structure calculations, that's why the program gets confused and uses Bohrs. Please have a look to the documentation here

Re: [QE-users] Energy of isolated atom of CaO

qe/6.4/bin/pw.x < ${a}.in > ${a}.out done Any kind of help is appreciated. Thanks and Regards. On Fri, Jun 26, 2020 at 11:58 AM Pietro Delugas wrote: Hello   In ATOMIC_POSITIONS  you need to specify the units that you are  using for the coordinates, if you don’t put anything he program a

Re: [QE-users] Energy of isolated atom of CaO

    0.0 K_POINTS  Gamma OCCUPATIONS 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 EOF $ECHO "  running self-consistent calculation for Al atom...\c" $PW_COMMAND < Ca.in > Ca.out check_failure $? $ECHO " done" # clean TMP_DIR $ECHO "  cleaning $TMP_DIR...\c"

Re: [QE-users] Energy of isolated atom of CaO

Hello In ATOMIC_POSITIONS you need to specify the units that you are using for the coordinates, if you don’t put anything he program assumes alat units and puts the 2 atoms very far apart. If you actually wanted compute the two separated atoms specifying startingwfc=’random’ in the name

Re: [QE-users] [External Email] Re: Error in compiling andinstalling QE

Hi Pooja You should change the PREFIX variable in the make.inc file in order that it point to some position where you have writing access and then run make install Pietro Sent from Mail for Windows 10 From: Pooja Vyas Sent: Tuesday, June 23, 2020 3:12 PM To: Quantum ESPRESSO users Forum

Re: [QE-users] Error in QE : error message for pseudopotential(with not a valid URI)

Dear Deepti Sorry my question was not very clear The program is complaining because it doesn’t find files whose names all end with the and underscore character ‘_’. << Could not open file /home1/deepti17/scratch/25_SBFCO/vcrlxd_ccord_sbfco/4%_strain/single_scf/Bi.pbe-dn-rrkjus.UPF_>> I

Re: [QE-users] Error in QE : error message for pseudopotential (withnot a valid URI)

Hi The name of the not found pseudo files finish all with .UPF_ have you checked that it is the right name of those files ? Regards Pietro Sent from Mail for Windows 10 From: Deepti Rajpoot Sent: Monday, June 15, 2020 11:49 AM To: users@lists.quantum-espresso.org Subject: [QE-users]

Re: [QE-users] Error in pp.x calculation

Dear Felipe which version of pw.x did you use ?  I have tried the example  running  all things with 6.5 version, and it worked. In any case could you send me the xml data file ? thanks kind regards - Pietro On 07/06/20 00:45, Felipe Toledo Carrasco wrote: Dear Quantum Espresso community: I

[QE-users] Announcement: MaX webinar on Quantum Espresso May 13th 15:00 CET

Dear all, MAX centre is announcing  a series of webinars presenting new features of its flagship codes. The first one will be about QUANTUM ESPRESSO will be on May 13th 15:00 CET. The title is *"How to use QUANTUM ESPRESSO on new GPU based HPC systems".* You can find here all the relevant

Re: [QE-users] Born charges of PbS

. The DOS does not seem to support this idea. Thanks, Vahid On Apr 15, 2020, at 3:23 AM, Pietro Delugas <mailto:pdelu...@sissa.it>> wrote: CAUTION: The Sender of this email is not from within Dalhousie. Hello from the pdos  2 electrons have /moved /from Pb 6p to fill the S 3p band, as

Re: [QE-users] Born charges of PbS

Hello from the pdos  2 electrons have /moved /from Pb 6p to fill the S 3p band, as expected. The 3p band is hybridized with 6s and 6p orbitals of Pb and vice versa. So the S 3p is still made by orbitals centered on S ions but is spread to neighboring Pb ions. If a S ion is displaced it goes

Re: [QE-users] XML Parser Error CPMD

Hi the problem is with the pseudo files not with the xml file produced by cp.x. There is probably some hidden forbidden character in the string functional functional="SLA PW NOGX  NOGC" if you retype the string  with an editor in all your upf  files everything should work fine. It would

Re: [QE-users] k-points grid with spin-orbit and non-collinear magnetism

um 16:57 schrieb Pietro Delugas: Dear Molte your system could be symmetric under operations  made by a rotation + the time reversal operation, in fact these are  the operations that the no_t_rev option disables, not the time reversal per se. does  the results  with and without t_rev compare

Re: [QE-users] k-points grid with spin-orbit and non-collinear magnetism

Dear Molte your system could be symmetric under operations made by a rotation + the time reversal operation, in fact these are  the operations that the no_t_rev option disables, not the time reversal per se. does  the results  with and without t_rev compare correctly ? best regards Pietro

Re: [QE-users] iotk error in conversion from binary to xml

Dear Sonu Kumar Since version 6.3 the format of .dat files has changed and they are not compatible anymore with iotk. If you need to have the binary files in an exportable format you could recompile the program so that it uses the hdf5 format, see here

Re: [QE-users] roblem running pp.x

Hi It could be some hidden character. During the school there was one other  case where the program compiled with gfortran worked fine but  failed with pgi and intel. The solution was to retype the whole input file -- retype not cut and paste. Which compiler are you using ? On 09/03/20

Re: [QE-users] Band unfolding code recommendations

Dear all I am preparing the PR for the bandUP repository. As soon as ready  I will let you know. Pietro On 14/01/20 09:47, Andrea Ferretti wrote: Dear Dominik, I firmly believe that you should opt for implementing the new XML scheme inside BundUP or, if lacking time, use OLD_XML with

Re: [QE-users] MPI in qe-6.5

Dear Ian I just compiled pw with gcc-4.8.5 and openmpi 1.10.7 and the test-suite tests are passing, so either it is a problem in someway related to your input, to some issue related to the way you compiled the program or to some feature of you system other than the compiler and the mpi

Re: [QE-users] wavefunctions writing

with zero. Is this what you meant? Ivo PS: similar line at QE-6.4.1 code base is at line 54! 03. 12. 2019. u 11:18, Pietro Delugas je napisao/la: Hello Ivo if you use disk_io = 'low' and verbosity = 'high' the program should print the band structure in output and avoid the usage of scratch files

Re: [QE-users] wavefunctions writing

P.S. be aware that if the wavefunctions are not saved to disk they are stored in memory and if they are too many for the disk I kind of guess they will be too many for the memory as well. On 03/12/19 11:18, Pietro Delugas wrote: Hello Ivo if you use disk_io = 'low' and verbosity = 'high

Re: [QE-users] wavefunctions writing

. Department of Physics Faculty of Science, University of Zagreb 02. 12. 2019. u 11:18, Pietro Delugas je napisao/la: Hi Ivo quick and dirty: just put a RETURN statement in Modules/io_base.f90  at line 74 or there around and then recompile pw.x. Obviously once done remember to remove it ;) for a more

Re: [QE-users] wavefunctions writing

Hi Ivo quick and dirty: just put a RETURN statement in Modules/io_base.f90  at line 74 or there around and then recompile pw.x. Obviously once done remember to remove it ;) for a more durable implementation one could add more modulation in disk_io strings ... hope it helps regards -

Re: [QE-users] error in cppp.x

Hi Hussain the old  version of cppp.x is not compatible with the output format of qe-6.4.1. An updated version of cppp.x is available in the development version available at this link https://gitlab.com/QEF/q-e/-/archive/develop/q-e-develop.tar.gz a new version with the updated version of

Re: [QE-users] Projwfc issue

Hello 1) You can  copy the input from the beginning of the   UPF , download  and compile ONCVPSP and generate the pseudos with the atomic wavefunctions included. 2) Other thing maybe easier is to download the pseudos from http://www.pseudo-dojo.org/, they are ONCVPSP with the atomic

Re: [QE-users] NEB calculation issue with 'fixed' atoms

Dear Laurent It might be that the  fixed-position acts only at the "engine"  level inside pw, the forces are then are sent to the path level and there the longitudinal component  is changed accordingly to the neb algorithm you are using,  if the neb part of the program is unaware of the fixed

Re: [QE-users] ld1.x ERROR(FoX) Cannot open file

hello Willem the program is complaining the it is not able to find the pseudo file to read it and test it. very hard to understand why from afar. could you send more  details on what you are doing ? thanks and greetings Pietro On 03/10/19 12:00, Offermans Willem wrote: Dear Quantum

Re: [QE-users] Problem with large phonon calculation in the gamma point for all 6.x versions: ERROR(FoX) Could not open file /global/cscratch1/sd/mh5213/scanmode/2%/10x10/test/test_proc/test.save/data

ed to insufficient memory. Best, M. *From: *users on behalf of Pietro Delugas *Reply-To: *Quantum ESPRESSO users Forum *Date: *Thursday, 18 July 2019 at 14:32 *To: *"users@lists.quantum-espresso.org" *Subject: *Re: [QE-users] Problem with large phonon calculation in the gamma point

Re: [QE-users] Problem with large phonon calculation in the gamma point for all 6.x versions: ERROR(FoX) Could not open file /global/cscratch1/sd/mh5213/scanmode/2%/10x10/test/test_proc/test.save/data

Hi try to remove the % from the path. Pietro On 18/07/19 15:21, Hildebrand, Mariana wrote: Dear all, I have been facing issues with a phonon calculation in the gamma point on a 10x10 graphene supercell for two weeks now and am running out of ideas. For varioys reasons, I am obliged to

Re: [QE-users] Question about restarting relaxation jobs

* yes you can create the exit file just with a touch command * no don't create it in the submission script, there is no sensible reason to create it with the submission script, maybe I have not been clear, the program stops as soon as it finds the exit file, if you created it with the

Re: [QE-users] Calculation of epsilon.x

Dear Anuja the calculation with a very dense k-point mesh is most likely looping through the k points and taking a lot of time before printing out anything. It is not necessary though to run the scf calculation with the very fine mesh; it is sufficient to run the scf calculation with a

Re: [QE-users] use iotk library to read wfc*.dat in v6.4

Dear Zhenfei Collected functions are now stored in fortran unformatted files ( this is the default) or in hdf5 files.  I have added some small snippet to the qe repository trying to illustrate the content and the organization for the files (.hdf5

Re: [QE-users] FFT dominanted benchmark

Dear Zeshi Liu The program test.f90  inside the FFTXLIB makes a test of the permormance of the FFT alone. If you want use pw you could just take one of the inputs from the test-suite/pw_atom directory, just increase the lattice constant and the cut-off to increase the weight of the FFT.

Re: [QE-users] Large (and seemingly random) differences between CPU and WALL time

Hello it is a strange behavior which does not depend on the program, there may be many reasons, it's very hard to guess: starting from the most trivial things: * it  could be that some other application is using the same processors as you at the same time ? * you are using a file system

Re: [QE-users] parallelization of pw.x

Dear Michal 3.7x with respect to what ? your cut and paste refers to the wall time and the total cpu time per mpi task, they differ because you are using thread parallelism. if you don't have memory issues I would try to increase the number of mpi processes decreasing the number of thread

Re: [QE-users] L - ACE scf loop Infinite

Hi It would be useful to have a look at the density of states that you get for the computation without localization, the cell is large enough and the eigenvalues at gamma should already give an indicative DOS. Pietro On 11/05/19 11:47, Lukas Razinkovas wrote: For the ground spin polarized

Re: [QE-users] forrtl: severe (71): integer divide by zero QE 6.4.1

Yes it's possible. I am using a version released in 2018, the interface used in qe is the 2016 one though.With intel and mkl everything worked smoothly, I had just to follow the instructions printed out by the help option of configure.Ciao!!!Il 26 apr 2019 6:40 PM, Lorenzo Paulatto ha scritto:>

Re: [QE-users] forrtl: severe (71): integer divide by zero QE 6.4.1

If the number of bands is not prohibitively large you can try to run with the option -nd 1, which disables the usage of scalapack. I also noticed that compiling with elpa parallel diagonalization is more stable. I hope this helpsGreetings PietroIl 26 apr 2019 5:10 PM, "IORI, Federico" ha

Re: [QE-users] read errors of phonon calcuations

Hi could you check the content of data-schema-file.xml inside the directory 2d.save ?What compiler are you using?RegardsPietroIl 17 apr 2019 9:28 AM, Jibiao Li ha scritto:Dear QE community,I am performing phonon calculations using QE 6.4.1, but the calculations stopped with the error appeared in

Re: [QE-users] Re-use of charge density don't give exactely the same result in scf

ops sorry, I sent the message without checking the link ... the parameter to  set the threshod of the diagonilization is diago_thr_init and the right link to the manual for it is: https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm783 Pietro On 08/04/19 09:48, Pietro Delugas wrote

Re: [QE-users] Re-use of charge density don't give exactely the same result in scf

Hello just a plain   parameter from the boring manual, but it should work   https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm735 Pietro On 08/04/19 09:41, JAY Antoine wrote: Dear all, After a first scf calculation and saving charge density and wave functions, I launch the same scf with

Re: [QE-users] i have doubt

Hi Yasmin in you should specify the lattice constant of your cell for example add celldm(1) =  alat_in_bohr_units atomic positions it is advised to specity units, in your case I guess coordinates are in alat units  so ATOMIC_POSITIONS {alat} and the units of CELL_PARAMETERS are almost

[QE-users] New Release qe-6.4 available

Hello  everybody The new release  of Quantum Espresso --qe-6.4-- is ready and available for download here: https://github.com/QEF/q-e/releases/download/qe-6.4/qe-6.4_release_pack.tgz Pietro ___ users mailing list users@lists.quantum-espresso.org

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