Re: [QE-users] Where can I get the QE-7.0 instalation package while the QE website is not working?

The website is back online, you can download the tarball. From: users on behalf of Paolo Giannozzi Sent: Thursday, January 18, 2024 11:34 To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] Where can I get the QE-7.0 instalation package while the QE

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

Dear Jing Lian Ng We finished the release just before the holidays, and the package will be soon available on the website . Pietro On 27/12/23 08:34, Jing Lian Ng wrote: Hello Dr Delugas, Pardon me if I am not replying to the thread correctly. I checked the QE homepage and the latest

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

Dear Jing Lian We recently made a change in the routine that mixes the kinetic energy density for the spin polarized case. This improves significantly the convergence of metaGGA spin polarized calculations, it is available in the new qe release 7.3 ( the tag has just been done in the

Re: [QE-users] Error in routine scale_h (1): Not enough space allocated for radial FFT...

Hello This happens when the volume of the cell changes too much during the relaxation. The best route would be to input the values of the in-plane lattice constant as close to real ones as possible, being this a 2D material, to avoid any relaxation along the z direction. This can be done by

Re: [QE-users] Guidance Required for modelling CaCO3

Hello It might be a problem reading one of the pseudopotential files. Could you check that they are regularly terminated? From: users on behalf of Saiyed Tasnim Md Fahim Sent: Wednesday, December 13, 2023 01:49 To: users@lists.quantum-espresso.org Subject:

[QE-users] R: one question about the matrix element calculation

Hi there, The data in p_avg.dat are k-resolved, which means that point-wise, the symmetries are limited to the small group of rotations that preserve the specific k-point. However, you can still compare the matrix elements at two corresponding rotated k-points. If your bands are degenerate

[QE-users] R: QE compilation for Mac with Intel processor

It looks like a problem with the initialization of the MPI library. Try to compile a toy program with mpif90 and see if it runs with 2 or more ranks. Pietro Da: users per conto di Kliavinek, Sergei Inviato: mercoledì 13 settembre 2023 19:17 A: Quantum

[QE-users] R: R: QE 7.2 compilation with new Intel compilers

he compiler is signaling that a large number of syntax errors have been caused, which is strange because in that case the code would not compile with other compilers. Could you please advise what could be the issue? Best, Sergei 23 авг. 2023 г., в 2:51 AM, Pietro Davide Delugas нап

[QE-users] R: QE 7.2 compilation with new Intel compilers

Hello tried with Intel suite version 2023.2 this morning, and it works for me. There may be a slight problem in the configuration though. The configure script recognizes that the compiler is intel and sets in the make.inc F90=ifort instead of F90=ifx, which may be the cause of your problems.

Re: [QE-users] QE crashing right after "Starting wfcs"

Most likely the processes are killed because they try to allocate more memory per node than allowed in this SKU. This should reported on stderr. Il 14 ago 2023 2:09 PM, Luis Cebamanos ha scritto: Hello, I am trying to find out why QE crashes right after printing out the following: number

Re: [QE-users] QE Intel: WARNING: release_mt library was used but no multi-ep feature was enabled. Please use release library instead.

Hello The message probably comes from the intelmpi library. You are using the multithreaded one but the program does not use these features. If you link the non non-multithreaded releasen the message should disappear. I don't know if the intelmpi multithreaded works fine, or if there is any

[QE-users] R: Assistance with the Installation of Quantum Espresso

Hello Could you explain better what is the issue ? Just provide error messages logs etc. Pietro Da: users per conto di MOSES NTSIFUL Inviato: lunedì 10 luglio 2023 12:14 A: users@lists.quantum-espresso.org Oggetto: [QE-users] Assistance with the Installation

[QE-users] R: Question on local atomic charge

Hello The local magnetic moments are used in the program for the implementation of the magnetic constraints. So they are defined to avoid overlaps and maximize coverage. Their usage for the constraints needs some caution. Still, it's quicker than other methods and easier to implement. For

[QE-users] R: Assistance with the Installation of Quantum Espresso on Ubuntu

Dear Moses On Ubuntu, things should be easy. You need to install a few necessary packages with apt. sudo apt install gfortran libopenmpi-dev libopenblas-dev git autoconf Then download the latest release from https://www.quantum-espresso.org/download-page/ Expand the archive that you have

[QE-users] R: Data Parallelism and GPU Support for Quantum Espresso

Dear Prashant For what concerns GPU, the branch you are referring to is outdated. More recent releases of QE are available on the download page https://www.quantum-espresso.org/download-page/ and they can all be compiled for CUDA GPUs About the parallel execution: in QE, there is the manypw.x

[QE-users] R: R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive

The "__GPU_MPI" flag is not strictly necessary to compile and run the MPI parallel versions with GPU. It only enables more efficient communications when the MPI library has been compiled with the necessary support for GPU-aware communications. The only essential flag for MPI is the -D__MPI.

[QE-users] R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive

As the compiler is compiling a _tmp file, you are most likely using cpp or some external preprocessor. You should check that the preprocessing is done by the nvfortran compiler with the -acc option passed. Otherwise, you can try adding by hand the -D_OPENACC to the DFLAGS on MANUAL_DFLAGS

[QE-users] R: Convert pseudo from fhi to upf format

Hello There is now a single program called upfconv.f90 inside the upflib directory. It should work for all old formats. If you have compiled pw or one of the other main tags of the Makefile, you should find the executable in the upflib directory. Otherwise, you can compile it directly with

Re: [QE-users] "q-mesh breaks symmetry" problème.

Hello I guess the reason for your issue is that for some lattice constants your fft mesh is incompatible with the symmetry operations within the phonon code. In other cases no. Try to set use_all_frac to false. Pietro Il 8 mag 2023 12:22 PM, Pierre Linères via users ha scritto: Bonjour, Je

[QE-users] R: Fwd: error in routine check atoms(1)

Hello I haven't checked, but it looks like a simple cubic cell. Try replacing ibrav=2 with ibrav=1 Pietro Da: users per conto di SPPU/05097P/2021 OYOMO BILL C Inviato: mercoledì 12 aprile 2023 06:48 A: users@lists.quantum-espresso.org Oggetto: [QE-users]

[QE-users] R: Hydrogen atom pseudopotential files with q=1.25e and q=0.75e (PBE, USPP)

Hello You may find them close to the bottom of this page. http://pseudopotentials.quantum-espresso.org/legacy_tables/original-qe-pp-library/h They are for LDA, but given that you are using them for the artificial passivation of dangling bonds, hopefully, the actual objective of your

[QE-users] R: Query regarding error in latest QE version 7.0

Hello there are 2 typos instead of and la2F=.ture. instead of la2F=.true., fixed these, the input works with the latest version of QE 7.1 and with the very close next-to-come 7.2 I hope this helps kind regards Pietro Da: users per conto di zhouchao via

[QE-users] R: R: unconverged issue in spin-polarized SCAN calculations

have used? thanks and regards Pietro Da: users per conto di Pietro Davide Delugas Inviato: mercoledì 15 marzo 2023 09:38 A: users@lists.quantum-espresso.org Oggetto: [QE-users] R: unconverged issue in spin-polarized SCAN calculations ok gli chiediamo gli pseudi

[QE-users] R: unconverged issue in spin-polarized SCAN calculations

ok gli chiediamo gli pseudi, per il resto abbiamo tutto. sembrerebbe un problema collegato allo scan, alle volte se si usano pseudi PBE i sistemi tendono a esplodere. Da: users per conto di Giuseppe Mattioli Inviato: martedì 14 marzo 2023 12:35 A:

Re: [QE-users] FoX: xml_AddCharacters Error

Hello It's most likely a bug, hopefully one of those that were fixed in the newer versions. Regards - Pietro Il 6 feb 2023 9:20 AM, "Mr. Sheharyar Pervez RA FES" ha scritto: When running an scf calculation on QE 6.4.1, I get the following from FoX: ERROR(FoX) xml_AddCharacters: Invalid

[QE-users] R: Quantume Espresso 6.1, 6.4.1, 6.5

Dear Krishendu, I would expect so. There may be very few cases where bugs or regressions affect the results. You can have a look at the Doc/release-notes file to check if the changes and issues for the versions you are interested in involve your calculations. Pietro

[QE-users] R: R: R: Reading displacements from the matdyn.modes file

., 25 sty 2023 o 14:48 Pietro Davide Delugas mailto:pdelu...@sissa.it>> napisał(a): Dear Piotr It is just a normalized 3Xnat vector --normalized such that the sum of the squared moduli of all displacements yields one. They give you the relative amplitudes and phases of the atomic displac

[QE-users] R: R: Reading displacements from the matdyn.modes file

for your answer. I have another question: are those numbers in Angstrom or what units? Regards, Piotr Szkudlarek pon., 23 sty 2023 o 11:28 Pietro Davide Delugas mailto:pdelu...@sissa.it>> napisał(a): Hello Piotr The displacements' components are complex numbers; thus, six floats.

[QE-users] R: Reading displacements from the matdyn.modes file

Hello Piotr The displacements' components are complex numbers; thus, six floats. Pietro Da: users per conto di Piotr Szkudlarek Inviato: lunedì 23 gennaio 2023 10:55 A: Quantum ESPRESSO users Forum Oggetto: [QE-users] Reading displacements from the

Re: [QE-users] Applying assume_isolated="2D" to modified anatase surface

Hello These are your axes 0.000 3.000 0.000 1.000 -0.000 -2.539341738883929 8.551 0.000 0.000 And this is the complaint of the code 2D CODE WILL NOT WORK, 2D MATERIAL NOT IN X-Y

Re: [QE-users] Parallelization and Input/Output of wfc in QE

Hello To obtain the projected density of states for a particular atomic orbital you calculate a weighted density of states , using as weight the square modulus of the projection of the wave-function to the atomic orbital. In quantum-espresso this is done with the program projwfc.x So

[QE-users] R: Why I can not reproduce ferromagnetic fcc Ni in QE 7.1

hello you may have a look at this tutorial. https://gitlab.com/QEF/materials-for-max-qe2021-online-school/-/archive/master/materials-for-max-qe2021-online-school-master.tar.gz?path=Day-7 Exercise 3 deals with fcc Ni. Hope it can be useful Pietro Da: users per

[QE-users] R: Quantum espresso 7.1

Hello The error might be due to a bug that has been fixed one month ago. The fix will be present in the next release. In the meantime, if you are using v7.1, you can apply the fix using the patch in attachment and recompile pw to apply the patch, you can use the patch command like this: patch

[QE-users] R: security code for downloading QE

Hi Giuseppe it should be just above, the request a 3 figure number Pietro Da: users per conto di Giuseppe Mattioli Inviato: martedì 20 settembre 2022 16:19 A: users@lists.quantum-espresso.org Oggetto: [QE-users] security code for downloading QE Dear all I'm

[QE-users] R: CP example 08

Hello, CP works using orbitals computed at the zone center of your supercell's reciprocal lattice, so no need to specify k-points. It's like when using pw you specify K_POINTS gamma ​best regards - Pietro Da: users per conto di KRISHNENDU MUKHERJEE Inviato:

[QE-users] R: Molecular dynamics calculation crashing

Dear Elio a few usual things to check are: * the positions and lattice description in the supercell input. A quick glance with xcrysden is usually enough *the value of the initial forces ( if the issue occurs after the first step) * that you have set up correctly occupations,

[QE-users] R: Translated orbitals in periodic calculation

Dear Philip Final orbitals corresponding to degenerate set of levels may always be different sets of wavefunctions spanning the same manifold. This may happen for a lot of reasons (e.g. a different number of MPI ranks, using a different diagonalization algorithm). In your case the reason may

[QE-users] R: Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response

maybe just the first lines of the mailing-list announcement could go. Is it ok ? Da: users per conto di Iurii TIMROV via users Inviato: venerdì 29 luglio 2022 11:02 A: users@lists.quantum-espresso.org Oggetto: [QE-users] Advanced Quantum ESPRESSO tutorial:

[QE-users] R: bands.x output incomplete

Dear Kenneth You are using a very old version of pw.x. For those versions wave functions were saved by default in the non-collected format, and it was possible to read them only by running the post-processing apps such as bands.x using exactly the same number of MPIs. What the error message

Re: [QE-users] extrapolated charge too large during vc-relax leading to too many energy bands not converged error

Dear Lucian I would first try setting pot_extrapolation='none' in the electrons namelist. If the problem is caused by the extrapolation this should make it go away. for the calculation with vacuum I would also set cell_dofree='ibrav+2Dxy' hope this can solve your problem best regards

Re: [QE-users] problems with DFT+U+V (No atom equivalent to r2 error)

This last issue has been fixed in the current release candidate: https://gitlab.com/QEF/q-e/-/tree/qe-7.1-rc2 Pietro Il 9 giu 2022 6:54 AM, Corina Urdaniz ha scritto: Thank you very much for your quick answer and for your time. I read the paper carefully. Just as a comment, I tried the

[QE-users] R: molecule dismantled during 'relax'

Hello I would check first if in the output there is any warning about the accuracy of the forces; it may happen if the convergency threshold is too hight. Pietro Da: users per conto di Elio Physics Inviato: venerdì 13 maggio 2022 22:36 A: Quantum Espresso

Re: [QE-users] Alpha_mix not resolving ph.x convergence failure

Hello many times it works better if you reduce alpha_mix gradually. For example with alpha_mix(10) = 0.3 and alpha_mix (15) = 0.1 you use default value for alpha_mix in first 10 iterations, then  you reduce it to 0.3, and to 0.1 after 15th iteration. Pietro On 5/13/22 00:06, Jessica

[QE-users] R: Advice for Parallel Execution

Hello The size of your system is such that parallel execution should be beneficial for up to 50, 60 MPI ranks, without any further option. If you are planning to use something like 200 cores the simplest and yet effective way to go would be to use an executable compiled with hybrid MPI +

Re: [QE-users] Failure in installing QE 6.7 in a server

hello when you compile the qe, first the program creates all executables in bin subdirectory of the top qe directory. Check if they are there. If they are:  you may either avoid the secod step either using  the full path to execute the program. e.g. in my case /home/pietro/q-e/bin/pw.x

[QE-users] R: qe-gpu 7.0 - compilation issue (MKL not detected)

dear Giovanni you could try just adding the /.../mkl/lib/intel64/ to the LD_LIBRARY_PATH or source of the /mkl//env/vars.sh script and then running the configure script Hope this solves your problem greetings Pietro Da: users per conto di Giovanni Cantele

Re: [QE-users] Regarding pseudopotentials...

Hello hopefully soon in the main site. In the meantime here pseudopotentials.quantum-espresso.org Il 27 gen 2022 6:50 AM, abhijith vg ha scritto: Dear espressionists, I am not able to find pseudopotential library on the website. Where I can find them..?

Re: [QE-users] atomic code Ver 6.2.2

Dear Mahmoud Unfortunately the 6.2.2 version of QE was not tagged ( we were in the transition between svn and git ), but there were no changes in atomic code between 6.2.1 and 6.2.2. Yonu may download that version here ( https://gitlab.com/QEF/q-e/-/releases/qe-6.2.1  ). The use_xsd flag is

Re: [QE-users] info about setting celldm

Hello Patrizio yes it is correct for F.C.C. lattice you need to specify ibrav=2. An celldm(1) is the cube's edge length. As a rule the celldm and also the A,B,C and cosAB, cosBC, cosAC are always those of the "conventional" l cell. It means the cube for cubic lattices , the tetragonal

Re: [QE-users] [QE-GPU] Ylm out of bounds

Hello Could you provide more details ? Regards Pietro Sent from Mail for Windows From: Daniel B. Straus Sent: Tuesday, November 2, 2021 4:09 PM To:

Re: [QE-users] Nvidia A100 / Possible implementation

Dear Chiara QE 6.8 ( as well as QE 6.7 ) works fine also on A100. Best regards Pietro Sent from Mail for Windows From: Chiara Biz Sent: Friday, October 22, 2021 9:44 AM To:

Re: [QE-users] External forces energy

Hello I guess this  is the variation of the potential energy of the external field; that is the work done by the external forces with the opposite sign. If you have started the relaxation from a minimum of the internal forces, the external work should be positive and the change in the

Re: [QE-users] qe-6.8 with CUDA compiling unsuccessfully

Hello It’s hard to say what went wrong without inspecting the log files. It seems that autoconf wasn’t able to compile the test program; usually it happens because the shared libraries are not in the LD_LIBRARY_PATH. But this is not your case You should check what compilers are set in the

Re: [QE-users] [QE-GPU] - Error 'making' pw

Hi You need to edit the make.inc file and recompile. It the line with CUDA_LIBS=-cudalib=cufft,cublas,cusolver … etc You need to add curan Like this CUDA_LIBS=-cudalib=cufft,cublas,cusolver,curand Kind regards Pietro Sent from Mail for Windows

Re: [QE-users] Effective Mass Tensor unit-cell dependency

Sorry probably I am misunderstanding you question. Are you taking into account the band folding when you compute the mass tensor in the cubic supercell ? If I have understood well what you are doing, you should compare the conduction-band’s effective masses at Gamma in the cubic supercell

Re: [QE-users] QE6.8 ESM updated manual?

Thanks for reporting the issue and sorry for the incovenience. I am doing the update of the manuals. The html one should be already up to date. Pietro On 8/31/21 4:39 AM, Hong Tang wrote: Dear QE masters: It looks that the QE website of the PW.x input description is not updated to the

Re: [QE-users] How to extract the px, py, pz, dz2, ....contributions with SOC from projdos out

P.S. the trick works easily only in the case that the relativistic pseudo-potential is norm-conserving. On 7/5/21 12:13 PM, Pietro Davide Delugas wrote: Dear Elie keeping in mind the caveat of Thomas you could  in fact "cheat" projwfc in projecting your eigenstates into the non-

Re: [QE-users] How to extract the px, py, pz, dz2, ....contributions with SOC from projdos out

Dear Elie keeping in mind the caveat of Thomas you could  in fact "cheat" projwfc in projecting your eigenstates into the non-relatistic atomic states labeled with l and the spin (up or down along z). You just have to open the xml restart file ( the one inside  the prefix.save directory) look

Re: [QE-users] Relaxation of W2N Error

your cutoff (25 Ry) is quite low, you will likely want  to increase it and  in this case the problem could disappear. If you want to use this cutoff with the same number of MPI tasks, you could instead  use more pools, use the command option -nk e.g. pw.x -nk 2 or pw.x -nk 4 Pietro On

Re: [QE-users] Getting wavefunctions from QE

Hi Andrew one easy way to get the wavefunctions in text format --but are you really sure that you want to do it ?-- is to compile pw with the support for hdf5  , there will be and hdf5 file for each

Re: [QE-users] Pseudo potential

P.S. Andrea dal Corso just made me notice that to study the magnetism you   need an Nd  pseudo with 4F in valence. Which was actually, maybe your first question. at the link below you may dowload the one from the pseudolibrary.

Re: [QE-users] Wrong electron number in superposition of atomic charge densities

Ciao Nicola Quick and I don't know how dirty: generate a pseudo with 12 electrons   copy  the rhoatom section from there  and copy it in  place of the 11 electrons rhoat in the pseudo you've been using.  greetings - Pietro On 8/27/20 5:28 PM, Colonna Nicola (PSI) wrote: Dear QE experts,

Re: [QE-users] ?= ?= Same run not accelerated when starting from converged rho and w

sorry  I missed your answer. maybe we are missing to load  the paw part of the density. It is still written in a file apart. we should open an issue on gitlab, otherwise we will forget about it again Pietro On 8/18/20 10:45 AM, Antoine Jay wrote: Dear Pietro, This happens always not only

Re: [QE-users] Error in installing thermo_pw 1.2.1 with QE-6.5

sorry but isn't this https://www.mail-archive.com/users@lists.quantum-espresso.org/msg38069.html an answer to the same question posted by  you ? If the case the answer didn't work would be more useful to continue with the same thread. Pietro On 8/20/20 9:58 AM, Pooja Vyas wrote: While I try

Re: [QE-users] problem whem more than 1000 k-points

Hi which version of the code are you using ? In the last version npk is already set to 4. an easy solution could be to split the calculation in 2 or 3 independent calculations in which you compute a part of the k-points. It might be a little be awkward to collect the results afterwards

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

That's weird I just checked the 6.5, the printout of atomic projected dos is there have a look at matdyn.f90 at line 762 you should have IF (ionode) WRITE (2, '(2ES18.10,1000ES12.4)') E, SUM(DOSofE(1:nat)), DOSofE(1:nat) On 8/4/20 12:12 AM, Baer, Bradly wrote: Actually, I just found this

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

Hi Brad Maybe you are using an old version. You will  find the atom projected phonon dos in any version released after February 2018. Pietro On 8/3/20 11:49 PM, Baer, Bradly wrote: Professor Marzari, I had generally followed the process of pw.x -> ph.x -> q2r.x

Re: [QE-users] xml parser for data-file-schema.xml in qe

Hi Kumar could you send me a snippet of the code you you used for parsing ? You  can also post the issue directly in the issue of the repository. Disappointingly nobody has used that section yet As a general answer parsing the xml file with python is very simple. You don't even need

Re: [QE-users] users Digest, Vol 148, Issue 3

Hi the issue has been fixed in the developement version. you can  download the the develop version of QE from gitlab https://gitlab.com/QEF/q-e or github. https://github.com/QEF/q-e/tree/develop hope it helps best regards - Pietro On 11/4/19 1:53 PM, Hussain Ali wrote: subject: problem in

Re: [QE-users] ERROR(FoX), Cannot open file

Dear Ben Comer. The flag is not valid any more. In fact It was not a fix just a configure option to select the old file format rather than the new one. The old format is no longer supported, that is why the option is not recognized by the configure anymore. Cannot  open file means that the

Re: [QE-users] Installing QE_GPU

Dear Mohammad You could try using the cudas runtime libraries provided with the pgi compiler instead the ones of your system. Besure to have all the paths correctly set and that no other conflicting bynary or library appears on the path before the right ones. For example I used these

Re: [QE-users] Structural stability problem

Hello What value are you using for conv_thr in the electrons namelist ? You should use a value which is rather lower than the default at least something like 1.d-9. It this is the case the should be some warning just after the forces summary at the end of each force computation. I hope this

Re: [QE-users] Problem about requirement on computing powers

Hi - to facilitate the convergence with SrTiO3 one has usually to either increase the number of bands used or use   randomly generated starting wave functions. Try to use occupations = smearing it could help  the scf cycle in the first iterations. - you are using noncollinear + spinorbit

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

Hello 1)  and 2) PW writes the restart files only when it terminates before convergence is reached either because the max number of steps (and the  max number may be either the number of  electronic steps during scf of  number of ionic steps during structural relaxation) or the the execution

Re: [QE-users] phonon frequencies at Gamma using qplot = .true. along K-Gamma-L

Thanks for reporting this is a bug, I started an issue on the GitLab repository. If you are interested you may follow the discussion here. Thanks again Pietro On 6/23/19 8:55 PM, Hari Paudyal wrote: Dear experts, To calculate the phonon along a

Re: [QE-users] Relaxation of CaCO3

ed Mohammed)   13. Re: Relaxation of CaCO3 (Pietro Davide Delugas) -- Message: 1 Date: Thu, 30 May 2019 08:53:55 -0500 From: Amreen Bano mailto:banoamree...@gmail.com>> To: users@lists.quantum-e

Re: [QE-users] Relaxation of CaCO3

Hello did not converge what ? the structural relaxation or the self consistency ? it is hard to say anything without have more information. Pietro On 05/31/2019 11:17 AM, Hassan Ahmed Mohammed wrote: Hello all, I'm trying to study the adsorption of different compounds on a calcite slab. I

Re: [QE-users] Enquiry about the Choice for the Pseudopotential

  Dear Kenan when you send attachment via dropbox it would be much  easier for the other users to read them if you collected them in an archive and sent a link to the archive directly in the main message. kind regards - Pietro On 04/15/2019 01:26 PM, Kenan Song wrote: Dear Sir/Madam, I

Re: [QE-users] Compilation on a server ends with error 1

Dear Paolo :) many compliments to your system administrator ... this is yet an other issue with a too compiler version. It is very likely the case that your mpif90 is still using fortran 4.4.6 just check with mpif90 --version  and see what it prints out. If mpif90 is using 5.4 the simpler

Re: [QE-users] pw_readschema_file failed retrieving input info from xml file ph.x using grid in qe-6.3-bkp and 2D cutoff

PM, Raphael Longuinhos Monteiro Lobato wrote: Hi, On 3/27/19 12:02 PM, Pietro Davide Delugas wrote: Yes you are right. reduce_io shouldn't be used anymore in ph.x  input Pietro I'm doing some more tests and will report soon another time ... but in short: It seems that the flag reduce_io leads

Re: [QE-users] Compilation on a server ends with error 1

Hi Fabio I am noticing now that you are also using a very old version of the gfortran compiler (4.4.6) . You should use a newer version, anything like 4.8 or newer should work fine. Pietro On 03/28/2019 03:47 AM, Fabio Costa wrote: Dear all I'm trying to install QE-6.4 on a server, by

Re: [QE-users] incorrect LO-TO splitting for CaO and MgO

Hi Casey using your inputs cut and paste I get the right values. # mode   [cm-1]    [THz]  IR     1 -0.00   -0.    0.     2 -0.00   -0.    0.     3  0.00    0.    0.     4    291.10    8.7268   11.3884     5    291.10    8.7268   11.3884     6    569.57  

Re: [QE-users] pw_readschema_file failed retrieving input info from xml file ph.x using grid in qe-6.3-bkp and 2D cutoff

Yes you are right. reduce_io shouldn't be used anymore in ph.x  input Pietro On 03/26/2019 05:11 PM, Raphael Longuinhos Monteiro Lobato wrote: Hi, On 3/26/19 1:02 PM, Pietro Davide Delugas wrote: sorry are you still talking of ph.x with grid as in the beginning of the thread or ph.x

Re: [QE-users] pw_readschema_file failed retrieving input info from xml file ph.x using grid in qe-6.3-bkp and 2D cutoff

sorry are you still talking of ph.x with grid as in the beginning of the thread or ph.x in general ? On 03/26/2019 04:39 PM, Raphael Longuinhos Monteiro Lobato wrote: Hi, On 3/26/19 11:26 AM, Pietro Davide Delugas wrote: I don't know whether the fact that the restart does not work

Re: [QE-users] pw_readschema_file failed retrieving input info from xml file ph.x using grid in qe-6.3-bkp and 2D cutoff

, Pietro Davide Delugas wrote: sorry but your message is painfully impervious  ... Sorry ... do  I understand correctly that at the moment,   the only issue is that at restart ph fails when the  reduce_io flag is set to true.  Is it right ? Yes, because when the reduce_io is true, the code do

Re: [QE-users] pw_readschema_file failed retrieving input info from xml file ph.x using grid in qe-6.3-bkp and 2D cutoff

sorry but your message is painfully impervious  ... do  I understand correctly that at the moment,   the only issue is that at restart ph fails when the  reduce_io flag is set to true.  Is it right ? Pietro On 03/26/2019 02:16 PM, Raphael Longuinhos Monteiro Lobato wrote: Hi, I just compiled

Re: [QE-users] pw.x prints the first few lines and segmentation fault

Hello could you try the attached  patch  ? copy the file in the q-e topdir and type patch -p1 --merge < patch_old_intel in case you wanted to undo the patch patch -R -p1 --merge < patch_old_intel please let me know  if it works regards  Pietro On 03/22/2019 04:56 PM, Paolo Giannozzi wrote:

Re: [QE-users] (no subject)

Dear Yasmin in the output there are these lines DEPRECATED: no units specified in ATOMIC_POSITIONS card and Warning: card K_POINTS(AUTOMATIC) ignored Warning: card  12 12 12 0 0 0 ignored which seem to be unrelated to your input could you check please. It would be also useful to have a look

Re: [QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list

Dear Pacome 6.3 was released in July 2018 and in fact the new variable to dos.x was introduced only later in august You can download 6.4 and use that one. Pietro On 03/17/2019 07:07 AM, Pacome NGUIMEYA wrote: Dear Pietro, I ran the scf calculation follows by the nscf calculation with

Re: [QE-users] default nbnd

Hello For pw you have to look in PW/src/setup.f90 around line 330, just set 1.3 instead of 1.2. Pietro On 03/11/2019 09:35 PM, Aleksandra Oranskaia wrote: Hello dear users and developers of QE, Could please someone advice which lines to change in the source code for nbnd to add by default

Re: [QE-users] non-convergent scf calculation on organometal perovskite structure

be very benefitial for me. Thanks again for the help. Julien Le 01/03/2019 à 11:31, Pietro Davide Delugas a écrit : Hi Julien I checked your input, and N.pbesol-n-kjpaw_psl.1.0.0.UPF <http://www.quantum-espresso.org/upf_files/N.pbesol-n-kjpaw_psl.1.0.0.UPF> seems to be the cause o

Re: [QE-users] Input for ferrimagnetic materials

Hello for each starting magnetization that you want to set differently in the input file you have to declare a different type. This is from the input of  example08 of quantum espresso for antiferromagnetic FeO .  starting magnetizations  are declared in either one line for type or also

Re: [QE-users] turbo_lanczos error

hello Michal in the make.inc you should add the -i8 flag also to FOX_FLAGS in order that routines in FoX library are also compiled using long integers after editing the make.inc file  do a make clean before compiling. Pietro On 03/08/2019 10:55 AM, Michal Krompiec wrote: Hello, I'm trying

Re: [QE-users] PW.X error HDF5?

Dear Adam As for the puzzling error message sorry,  it is just that the error message is shared with the default code so prints out the wrong file name,  but it is actually complaining  about some issue occurred   while opening charge-density.hdf5 . It is most likely some problem related to

Re: [QE-users] forrtl: severe (71): integer divide by zero - zhpev_drv.f90 in QE 6.3 and QE 6.4

Hi Federico have  you been working with 6.3 stable version or with the develop version(s) ? does the error occur with this system or also with other systems ? what MPI library are you using ? have you tried to compile using the ELPA library ? sorry for replying with more questions  and no

Re: [QE-users] QE 6.4 - slower with intel fftw? how to properly benchmark

Hi Chris it might it be happening exactly the opposite. if you don't specify anything the configure tries all the options from the best to the worse and the usage for mkl is tested as first guess if  I am not wrong. If you pass it a specific path just tries that one and deals  with it as

Re: [QE-users] non-convergent scf calculation on organometal perovskite structure

file Julien Le 21/02/2019 à 16:35, Pietro Davide Delugas a écrit : Hi Have you tried to increase the k_point mesh ?  4 4 4 seems a little bit lax as mesh for MAPbI3. If I remember well I am afraid that to get convergence you will need something like 10X10X10. As for the structure neighboring

Re: [QE-users] non-convergent scf calculation on organometal perovskite structure

Hi Have you tried to increase the k_point mesh ?  4 4 4 seems a little bit lax as mesh for MAPbI3. If I remember well I am afraid that to get convergence you will need something like 10X10X10. As for the structure neighboring methylammoniums  like to orient differently one from the other, you

Re: [QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list

not convinced with the credibility of results I obtain, but it is a different story. Regards, Oleksandr Oleksandr Motornyi PhD Laboratoire des Solides Irradies Ecole Polytechnique (Palaiseau, France) On 02/14/2019 08:58 AM, Pietro Davide Delugas wrote: Hello Pacome using qe-6.3  you can actually run

Re: [QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list

Hello Pacome using qe-6.3  you can actually run the nscf  calculation without specifying occupation=tetrahedra leave smearing or  whatever else and  just take care to check that you are computing as many bands you need, which as I read you are already doing specifying nbnd. In the dos.x input 

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