[QE-users] [SPAM] How to change spin-orbit coupling strength

Dear all, I am currently using the 6.7 Max version of Quantum Espresso. I would like to adjust the strength of spin-orbit coupling, but I noticed that this option is not included in the standard input lists. As a result, I believe I may need to modify the source code. Could anyone kindly advise

[QE-users] [SPAM] Re: Re: Re: Re: Assistance with Convergence Issues of Surface Calculations

Actually it works, sort of: the problem is that the structure is breaking down. With xcrsyden, look at the initial structure, then at the final one when the scf step does not converge. Paolo On 18/09/2024 11:40, Vinay Maithani wrote: Dear Giuseppe, I can not thank you enough for your detail

[QE-users] [SPAM] Re: Re: Re: Assistance with Convergence Issues of Surface Calculations

Dear Giuseppe, I can not thank you enough for your detailed suggestions and observations. For reference, the surface I am working on is based on the material presented in Energy Environ. Sci., 2013, 6, 148 (DOI: https://doi.org/10.1039/C2EE23355J). I took the structural details from the Supportin

Re: [QE-users] [SPAM] GPU-accelerated pw.x error: "cusolverDnZhegvdx failed"

8:24 am To: Quantum ESPRESSO users Forum Cc: Nagy Gergely Norbert Subject: Re: [QE-users] [SPAM] GPU-accelerated pw.x error: "cusolverDnZhegvdx failed" [You don't often get email from paolo.gianno...@uniud.it. Learn why this is important at https://aka.ms/LearnAboutSenderIdentifica

Re: [QE-users] [SPAM] GPU-accelerated pw.x error: "cusolverDnZhegvdx failed"

It may or may not be related: if you have 2 GPUs, you should run 2 MPI processes, preferably with k-point parallelization. Something like: mpirun -np 2 pw.x -nk 2 ... Note the message:      GPU acceleration is ACTIVE.      Message from routine print_cuda_info:      High GPU oversubscripti

[QE-users] [SPAM] Re: AW: AW: Fourier Transform of Local Pseudopotential and G=0 limit

uld implicate G=0. Best regards Erik -Ursprüngliche Nachricht- Von: Paolo Giannozzi Gesendet: Freitag, 23. August 2024 12:36 An: Schultheis, Erik Cc: users@lists.quantum-espresso.org Betreff: Re: AW: [QE-users] [SPAM] Fourier Transform of Local Pseudopotential and G=0 limit Yes, exac

[QE-users] [SPAM] AW: AW: Fourier Transform of Local Pseudopotential and G=0 limit

sers@lists.quantum-espresso.org Betreff: Re: AW: [QE-users] [SPAM] Fourier Transform of Local Pseudopotential and G=0 limit Yes, exactly. Paolo On 23/08/2024 11:47, erik.schulth...@dlr.de wrote: > Hi Paolo, > > Thanks for your quick answer. > > Point 2 is clear to me since it only appli

[QE-users] [SPAM] Re: Re: Assistance with Convergence Issues of Surface Calculations

Dear Vinay Maithani Ok, let us say "unconventional amorphous structure" as you are sure that it is meaningful, for the sake of discussion, even if I don't see any pattern or repeated unit in the structure and I see strange P-S "molecules" and direct Al-Li and Li-Li bonds which are unconvent

[QE-users] [SPAM] Re: Assistance with Convergence Issues of Surface Calculations

Dear Giuseppe, Thank you for your feedback. I would like to clarify that this is an *asymmetric polar slab* structure of a *solid-state electrolyte*. I have thoroughly checked the structure, and it appears correct based on my verification. Could you please explain why you believe the slab is wron

[QE-users] [SPAM] Re: Assistance with Convergence Issues of Surface Calculations

Dear Vinay Maithani You have likely not checked your structure before running the calculation. This is 99% of times the source of convergence problems. I've opened your input file with xcrysden and the structure seems to be completely wrong (see attached screenshot). HTH Giuseppe Quoting Vinay M

[QE-users] [SPAM] Assistance with Convergence Issues of Surface Calculations

Dear Quantum ESPRESSO community, I hope this email finds you well. I am currently working on large band gap semiconductors and have encountered persistent difficulties in achieving convergence while calculating the surface properties of these materials. Below are the strategies I have attempted s

[QE-users] [SPAM] AW: Fourier Transform of Local Pseudopotential and G=0 limit

e calculated to get the correct G=0 limit of V_loc. Is this the correct reasoning behind the "alpha Z" term? Best regards Erik -Ursprüngliche Nachricht- Von: Paolo Giannozzi Gesendet: Donnerstag, 22. August 2024 18:35 An: Schultheis, Erik Cc: Quantum ESPRESSO users Forum Be

[QE-users] [SPAM] Re: Fourier Transform of Local Pseudopotential and G=0 limit

You are mixing up two different aspects: 1. V(G=0) for the local+Hartree potential is not divergent and yields the "alpha Z" term. Of course, one sets V_H(G=0)=0. 2. The local potential V(r) behaves as -Ze^2/r for large r, making direct computation of V(G) problematic. One removes the long-range

[QE-users] [SPAM] Fourier Transform of Local Pseudopotential and G=0 limit

Hello everyone, In /upflib/vloc_mod.f90 the Fourier transform of the local pseudopotential V_loc is calculated. My question is about how one can derive the G=0 term

Re: [QE-users] [SPAM] Re: Error in Phonon calculation while considering DFT-D3 corrections

I belive dft-d2 use Grimme D2 parametrization, not D3 parametrization. So the results will be similar but not identical. From: users on behalf of Ghosh, Prasenjit Sent: Monday, August 19, 2024 12:44:56 PM To: users Subject: [SPAM] Re: [QE-users] Error in Phonon

[QE-users] [SPAM] Re: Error in routine postproc (pp.x)

Input: https://drive.google.com/file/d/1CTIEuA-E_n1Eri97fHTmNJq60wp2Xjev/view?usp=sharing INPUTPP prefix= 'mcresol341scfnband2' outdir = './outdir' filplot = 'LUMO_mcresol.dat' plot_num=7 kband=40 lsign=.true. kpoint=1kpt / The last item is incorrect. The correct syntax

[QE-users] [SPAM] Error in routine postproc (pp.x)

Dear QE users, Im getting the following error while doing pp.x for an organic molecule: __ %% Error in routine postproc (17):

[QE-users] [SPAM] Re: GPU version gives different result from CPU version

Dear Omar and Ivan, I tried the several the setup you mentioned. Changing the startingwfc=“atomic” did not make difference, so it is not the starting point problem. However making the cpu parallel setting the same as gpu will give the same result as gpu. In all the other cpu calculation I use

[QE-users] [SPAM] Re: GPU version gives different result from CPU version

Thank you for the reply, I use QE7.3. The qe7.0gpu module on NERSC is not working probably due to environment change. My script compilation script is : export LC_ALL=C module load gpu module load PrgEnv-nvidia module load nvidia/23.9 module unload cray-libsci module unload darshan module load cu

[QE-users] [SPAM] Re: GPU version gives different result from CPU version

Thank you for the reply, I use QE7.3. The qe7.0gpu module on NERSC is not working probably due to environment change. My script compilation script is : export LC_ALL=C module load gpu module load PrgEnv-nvidia module load nvidia/23.9 module unload cray-libsci module unload darshan module load cu

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 magnetizati

[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: https://drive.google.com/file/d/1Hb

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

Wednesday, July 3, 2024 18:26 To: users@lists.quantum-espresso.org Subject: [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 i

[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 c

Re: [QE-users] [SPAM] parallel parameter in qe

Have you checked out the documentation on parallelism? There are some pointers there on how to set parallelization flags: https://www.quantum-espresso.org/Doc/user_guide/node17.html. If you're still not sure after reading that, you might try asking a more specific question, including what you've al

[QE-users] [SPAM] parallel parameter in qe

Dear all, I'm currently trying to calculate the 'scf' of a supercell with 100 atom using the k-points of 2*2*1. How should I set the parallel parameters for submitting tasks to save time as much as possible? Thanks for your help!___ The Quantum ESPRESSO

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 ___

[QE-users] ?????? [SPAM] pw.x k_points problem

I provide them in the attached files.Thanks! 1158405...@qq.com   -- -- ??: "Paolo Giannozzi"

Re: [QE-users] [SPAM] pw.x k_points problem

Can't be. PLease provide your input and output Paolo On 22/05/2024 18:02, 凉言 via users wrote: Hello all, I have tried to calculate the 'scf' of a supercell with qe-7.0, while i find the 'total energy' and the 'force' are different between 'k_points gamma' and 'k_points {automatic} 1 1 1 0 0 0

[QE-users] [SPAM] pw.x k_points problem

Hello all, I have tried to calculate the 'scf' of a supercell with qe-7.0, while i find the 'total energy' and the 'force' are different between 'k_points gamma' and 'k_points {automatic} 1 1 1 0 0 0' , all the other parameters are consistent. I wonder why there is a large error between them. B

Re: [QE-users] [SPAM] temperature of the output electronic properties in QE

Hi, Thank you for your response. So, if I use the CIF files cell structure (@298 K), and run the QE without optimizing the atoms position/Unit cell, the output of QE will be at that temperature (@298K), right?. However, if I optimize the cell structure/atom position using vc-relax.in/relax.in, the

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] Inquiry Regarding the libxc

You need to compile QE for libxc in order to use it. Please read here: https://www.quantum-espresso.org/Doc/user_guide/node13.html Paolo On 15/05/2024 09:00, zhouchao via users wrote: Dear Quantum ESPRESSO Community, I am currently working with Quantum ESPRESSO version 7.0 and Libxc version 6.

[QE-users] [SPAM] Inquiry Regarding the libxc

Dear Quantum ESPRESSO Community, I am currently working with Quantum ESPRESSO version 7.0 and Libxc version 6.0.0. The functional I am using is specified as Input_dft='XC-000I-000I-000L-130L-707L-000I'. For the Meta-GGA exchange, I have selected the TASK exchange functional with id=707. However,

[QE-users] [SPAM] QE Born effective charges and Dielectric Constant

Dear professors and experts: When i use pw.x and ph.x to calculate the Born effective charges and Dielectric Constant of some materials.there are some problems, it can't output Born effective charges and Dielectric Constant in the ph.out. the output in the ph.out file like this: Al

[QE-users] [SPAM] error with parallel execution

Dear, dedevelopers and subscribers. I'm Jerry from Peking University. I configure by option ./configure and make by option make all. After that I run PW/examples/example01 (by option ./run_example) succesfully. and when I use the input file this example (al.scf.david.in) (by option pw.x scf.out).

[QE-users] [SPAM] GPU for QE

Dear users and developers,  How can i add GPU in this input/slurm?  Or i need plugin for QE?   Bes regards, -- Vorobyev Stepan ITMO university , Infochemistry science centre       TiO2101.slurm Description: Binary data &CONTROL calculation = 'relax' etot_conv_thr = 6.00d-05 forc_c

Re: [QE-users] [SPAM] about relax-structure issue

On 18/04/2024 15:14, 孙昊冉 wrote: Dear Professors and Experts: When I use pw.x to relax a cell structure. I meet a question that "= Bad termination of one of your application processes =rank 0 pid... running at ...  =exit status: 3." I wonder that what is the exactly meaning of exit status: 3

[QE-users] [SPAM] about relax-structure issue

Dear Professors and Experts: When I use pw.x to relax a cell structure. I meet a question that "= Bad termination of one of your application processes =rank 0 pid... running at ... =exit status: 3." I wonder that what is the exactly meaning of exit status: 3. Many Thanks The input file i

Re: [QE-users] [SPAM] outRelax001.txt

I confirm: it runs on 2 nodes with 4 GPUs (of a big machine) Paolo On 17/04/2024 16:45, Paolo Giannozzi wrote: I think it is just a problem of memory: it's a rather big job Paolo PS: 'dft-d3' or 'DFT-D3', 'dft-D3' is not recognized (note the warning in the output) On 17/04/2024 11:20, Vor

Re: [QE-users] [SPAM] outRelax001.txt

I think it is just a problem of memory: it's a rather big job Paolo PS: 'dft-d3' or 'DFT-D3', 'dft-D3' is not recognized (note the warning in the output) On 17/04/2024 11:20, Vor st via users wrote: Dear users and developers, &CONTROL   calculation = 'relax'   etot_conv_thr =   6.0

[QE-users] [SPAM] outRelax001.txt

  Dear users and developers,  &CONTROL   calculation = 'relax'   etot_conv_thr =   6.00d-05   forc_conv_thr =   1.00d-04   outdir = './out/'   prefix = 'aiida'   pseudo_dir = './pseudo/'   tprnfor = .true.   tstress = .true.   verbosity = 'high'   tprnfor = .true.   tstress = .true

[QE-users] [SPAM] Re: nscf calculation error

I apologize for the delayed response. Indeed this problem is caused by the compiler. At first i tried to use the AMD optimized compiler (AOCC) and libraries (AOCL) according to the AMD manual (https://www.amd.com/en/developer/zen-software-studio/applications/spack/quantum-espresso.html), since then

[QE-users] [SPAM] About errors in calculating phonon spectra in the new version of Hubbard+U

Dear developer??          I tried to use the new version of QE to calculate scf and then phonon spectrum, and there was no problem with self consistency. When calculating phonon spectrum, I always reported an error. After reading the discussion on these topics on the forum, I determined that th

Re: [QE-users] [SPAM] nscf calculation error

I had this sort of errors with the flang-based compilers, maybe the new Intel ifx could also cause this ? On 3/25/24 11:05, Paolo Giannozzi wrote: I am afraid (for you) that the origin of your problem is in your compiler. There is nothing wrong in your xml file: it looks exactly like the one

Re: [QE-users] [SPAM] nscf calculation error

I am afraid (for you) that the origin of your problem is in your compiler. There is nothing wrong in your xml file: it looks exactly like the one that I generate and subsequently read Paolo On 3/25/24 09:33, Максим Кузнецов wrote: 25.03.2024, 11:02, "Paolo Giannozzi" : I don't see how wha

[QE-users] [SPAM] Re: nscf calculation error

  25.03.2024, 11:02, "Paolo Giannozzi" :I don't see how what you describe may happen, unless:- you are reading data files produced by earlier code versions, or- you are using some exotic, little-tested option.Please provide the input data and maybe also the xml data produced inthe scf runPaoloOn 3/

Re: [QE-users] [SPAM] nscf calculation error

I don't see how what you describe may happen, unless: - you are reading data files produced by earlier code versions, or - you are using some exotic, little-tested option. Please provide the input data and maybe also the xml data produced in the scf run Paolo On 3/24/24 19:30, Максим Кузнецов

[QE-users] [SPAM] nscf calculation error

Dear users, I encountered the following problem:sсf calculation works correctly, but when I try to run nscf calculation I get the following error:   Atomic positions and unit cell read from directory:     ./out/KFeS2.save/     Message from routine qes_read:symmetriesType:     error reading nsym  %%

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

Dear Mr. Hammad, Could you please give some(1 or 2) examples to illustrate the difference, or just paste the format of Avorgado, so that we would be easier to reach the question?Thanks. Hsin-Ying Lu 在 2024年2月20日 星期二 上午06:03:43 [GMT+8]， Microsoft.com team 寫道： Dear HusakThanks a lot for

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

Dear Mr. Hammand, Could you please give some(1 or 2) examples to illustrate the difference, or just paste the format of Avorgado, so that we would be easier to reach the question?Thanks. Hsin-Ying Lu 在 2024年2月20日 星期二 上午06:03:43 [GMT+8]， Microsoft.com team 寫道： Dear HusakThanks a lot for

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

Besides, the CCCBDB has geometric data for some molecules. https://cccbdb.nist.gov/alldata1x.asp 西館数芽 Kazume NISHIDATE Ph.D Department of Systems Innovation Engineering, Graduate School of Science and Engineering, Iwate University 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN Phone:+81-19-621-6

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

Dear Husak Thanks a lot for your kind reply. However, I need to perform some dft calculations on isolated molecules and in some examples they introduced the atomic coordinates in the scf file for isolated molecules, but the coordinates were different from those produced by avogadro and

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 d

[QE-users] [SPAM] GPU and CPU jobs

Dear Developers, How to run one GPU and another CPU job (QE7.3 version) in one node? It seems that it sometimes cannot work in one node synchronously. Thanks so much. Roc HTU ___ The Quantum ESPRESSO community stands by the Ukrainian people and expr

[QE-users] [SPAM] alpha2f.x problem

Dear Developers, It seems that there is a bug for the alpha2f.x command when I did a test of the latest version QE7.3, i.e., the example of qe-7.3\PHonon\examples\tetra_example. It seems to sleep after printing the following information, Calculation of alpha2F

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

Hi Michal, these are two different problems - lack of convergence is not driven by pseudopotentials, but by algorithms. CASTEP uses a variational minimization, that is bound to converge, but tends to be slower - QE is iterative. Changing pseudopotentials might randomly make your calculat

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] [SPAM] QE7bug

Actually the "bug" (sort of) was in the 6.7 version, not in the most recent ones. The code fails to converge (you set a very small threshold for pressure) and stops after resetting the history twice (history is reset when the optimization procedure runs into trouble). In v.6.7, it stops claimin

[QE-users] [SPAM] How to calculate dielectric constant \epsilon_0 using Quantum Espresso

Dear Quantum Espresso community! I've found in the mailing list archive that "the dielectric constant computed by ph.x is the static (high-frequency) dielectric constant of the system (also referred as \epsilon_\infty in the literature) . One need to combine it with phonon results in order to c

[QE-users] [SPAM] phonon mode irreducible representations

Dear Developers, How to get the phonon mode irreducible representations in the phonon calculations (such as by QE 7.1 or 7.2)? Such as the Fig.3 of the paper [J. Appl. Phys. 115, 193907 (2014)]. Thanks. Roc HTU ___ The Quantum ESPRESSO community

Re: [QE-users] [SPAM] Calculation of static dielectric tensor

The static dielectric matrix is computed by the phonon (ph.x) code, with option epsil=.true., you can set trans=.false. if you want to avoid computing also the phonons. The epsil.x code computes the dynamical dielectric matrix (with a sum over empty states if I remember correctly). It should ma

[QE-users] [SPAM] static dielectric tensor

Dear community, I need to calculate electronic and ionic contribution to the static dielectric tensor - similar to what is done in VASP as described here  vasp.at/wiki/index.php/LEPSILON  . Do I understand correctly that in epsr.dat file, which we obtain after a calculation with epsilon.x, three va

[QE-users] [SPAM] static dielectric tensor

 Dear community,I need to calculate electronic and ionic contribution to the static dielectric tensor - similar to what is done in VASP as described here https://www.vasp.at/wiki/index.php/LEPSILON . Do I understand correctly that in epsr.dat file, which we obtain after a calculation with epsilon.x

[QE-users] [SPAM] Calculation of static dielectric tensor

 Dear community,I need to calculate electronic and ionic contribution to the static dielectric tensor - similar to what is done in VASP as described here https://www.vasp.at/wiki/index.php/LEPSILON . Do I understand correctly that in epsr.dat file, which we obtain after a calculation with epsilon.x

[QE-users] [SPAM] Re: Doubt about Hands-on QE summer school TD-DFT exercise (day 3)

Dear Dr. Timrov, Thank you again! I'll read the paper you suggested.  I applied the equations I previously mentioned (M Jubair et al 2019 J. Phys. Commun. 3 055017) but the results were different I expected. I followed the steps in the hands-on to fill out the lanczos (changing the "itermax" fr

[QE-users] [SPAM] Re: Doubt about Hands-on QE summer school TD-DFT exercise (day 3)

Dear Dr. Timrov,  Thank you again. You have helped me a lot. I'll read the references you suggested.  In the hands-on, the spectrum (absorption, I believe) is plotted just using the ômega (in eV) and the imaginary dielectric constant. Why? Isn't it necessary another data? Besides, converting t

[QE-users] [SPAM] Re: Doubt about Hands-on QE summer school TD-DFT exercise (day 3)

Dear Dr. Timrov, Thank you again for your help. So, since the aim was to compare the absorption curve obtained with epsilon.x, turbo_Lanczos, and turbo_Davidson, the value was relevant. Ok. One last question.  Can I use the values obtained with Turbo_Lanczos to plot the other optical properties

Re: [QE-users] [SPAM] Doubt about Hands-on QE summer school TD-DFT exercise (day 3)

tp://people.epfl.ch/265334 From: users on behalf of José Xavier via users Sent: Thursday, May 18, 2023 11:08:21 PM To: Quantum ESPRESSO Users Forum Subject: [QE-users] [SPAM] Doubt about Hands-on QE summer school TD-DFT exercise (day 3) Dear QE users, I'm new to optica

[QE-users] [SPAM] Doubt about Hands-on QE summer school TD-DFT exercise (day 3)

Dear QE users,  I'm new to optical properties calculation, and I want to ask If anyone could help me with two doubts about the Hands-on exercises in the  https://gitlab.com/QEF/material-for-ljubljana-qe-summer-school/-/blob/master/Day-3/example6/ 1- It is selected the ipol=1 in Lanczos file. The m

[QE-users] [SPAM] Re: Dielectric function and absorption with Lanczos

Dear Dr. Timrov, Thanks for your answer.  I was trying to perform the calculation with Si as a test.. Now I'm trying to perform the calculation with the crystal I'll work with... I want to reproduce the paper "DFT calculations of the structural, electronic, optical and vibrational properties of

Re: [QE-users] [SPAM] Dielectric function and absorption with Lanczos

AM To: Quantum ESPRESSO Users Forum Subject: [QE-users] [SPAM] Dielectric function and absorption with Lanczos Dear QE users, I have to calculate the optical properties of a silicon unit cell, but I'm completely new to it.. I performed the SCF calculation with gamma K points (as in the hands

[QE-users] [SPAM] Dielectric function and absorption with Lanczos

Dear QE users,  I have to calculate the optical properties of a silicon unit cell, but I'm completely new to it..  I performed the SCF calculation with gamma K points (as in the hands on:  https://gitlab.com/QEF/q-e/-/tree/develop/TDDFPT/examples/example02), and the Lanczos calculation with the

Re: [QE-users] [Spam:]Re: About the calculation of dielectric function by using QE package

as for the NCPP there are numerous PP for different elements, for instance, I often use the ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) by D. R. Hamann (Phys. Rev. B 88, 085117 (2013)) which can be found onhttp://quantum-simulation.org/potentials/sg15_oncv/. Just a litt

Re: [QE-users] [SPAM] Calculate optical properties with Ultrasoft PPs

(EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf of José Xavier via users Sent: Saturday, April 1, 2023 6:25:03 PM To: users@lists.quantum-espresso.org Subject: [QE-users] [SPAM] Calculate optical properties

[QE-users] [SPAM] Calculate optical properties with Ultrasoft PPs

Dear QE users,  I want to calculate optical properties (dielectric function, refractive index, conductivity, reflectivity, and loss function) of a cristal. Most tutorials show how to do it using epsilon.x.  However, is there another way using TD-DFT with some of the turbo-packages? What can I do

Re: [QE-users] [SPAM] How to deal with a mode of phonon spectrum that cannot converge

On 15/03/2023 07:14, zhouchao via users wrote: How to deal with a mode of phonon spectrum that cannot converge, how to make it converge, tried many methods, but can not be solved。 how to explain this problem, what is the reason, is it a problem of the structure itself, how to analyze it? This

[QE-users] [SPAM] How to deal with a mode of phonon spectrum that cannot converge

How to deal with a mode of phonon spectrum that cannot converge, how to make it converge, tried many methods, but can not be solved?? how to explain this problem, what is the reason, is it a problem of the structure itself, how to analyze it? As shown in the end of the attachment, the first 10 mo

[QE-users] [SPAM] Re: Pw2wan unexpectedly exceeding memory limit

Dear QE and W90 users, As I am new to this mailing list, I want to make sure my previous e-mail didn't get lost somewhere and reached you successfully. In either case, you can find it below. Kind regards, Stefan Velja PhD Student, Electronic Structure Theory group (Prof. Dr. Caterina Cocchi)

Re: [QE-users] [SPAM] DFT-D2 for ph calculatio in QE7.1

In line 291 of Module/mm_dispersion.f90, replace line IF ( ionode ) THEN with IF ( ionode .AND. ALLOCATED(R_vdw) ) THEN It is fixed in the development version, soon to be released Paolo On 08/03/2023 02:41, 526587466--- via users wrote: Dear Developers, Recently I did a test abou t

[QE-users] [SPAM] DFT-D2 for ph calculatio in QE7.1

Dear Developers, Recently I did a test abou the ph calulcation with vdw_corr='grimme-d2' for ph calculation in QE7.1 version. It prints the error in the ph calculation, as follows, Parameters for Dispersion (Grimme-D2) Correction: -

[QE-users] [SPAM] Pw2wan unexpectedly exceeding memory limit

Dear QE and W90 users, I've used QE for several months running multiple calculations on very large MoSe2 supercells (including 200+ atoms) without trouble. Recently, I have been trying to run Wannier90 on such a configuration with 96 atoms. I ran the NSCF calculation easily on a "standard96" H

Re: [QE-users] [SPAM] To calculate dielectric constant

On 04/03/2023 04:04, paul via users wrote: Hi, To calculate dielectric constant, do we have to terminate dangling-bond (if it exits) with H? Best regards, Not necessarily, but if you want the static dielectric tensor (from linear response in the phonon code) you absolutely need an insulato

[QE-users] [SPAM] To calculate dielectric constant

Hi, To calculate dielectric constant, do we have to terminate dangling-bond (if it exits) with H? Best regards, ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian mi

[QE-users] [SPAM] Error at calculation neb.x with DFT+U

Developers, good day!   I have some problem with calculation, when I try to run neb.x witn DFT+U. I attach input file. Could you help me?   otput :        Parsing file: neb.in      Reading input from pw_1.in      file In.pbe-dn-kjpaw_psl.1.0.0.UPF: wavefunction(s)  5S 5P 4D renormalized      file

[QE-users] [SPAM] Problem with output order of centers of Wannier orbitals in cp-wf calculation

I'm modeling a water system which contains 27 molecules on QE V 6.1 and i need to get a center of centers of orbitals for each molecule. So cp.x outputs 4 centers of orbitals for each H2O molecule in .wfc file. If i take some kind of 'center of mass' of those i get a Wannier centroid. But the probl

[QE-users] [SPAM] Problem with output order of centers of Wannier orbitals in cp-wf calculation

I want to find a center (call it a centroid) ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful s

[QE-users] [SPAM] LDOS using projwfc.x

Dear QE developers  I already understand how to calculate the irmin thanks to Mr. Guido Fratesi  ,  I have another question, how do you calculate the irmax ?  Also, the spacing between pt along the Z coordinate a(3) axis is 0.41I observed from Irmin to Irmax add  4*0.41=2 .  irmin(3,4)=63, irmax(3,

[QE-users] [SPAM] Re: Re: Blue moon ensemble calculations in quantum espresso

/Nebraska_N_RGB_small_on_white.gif] Payal Chaudhary Graduate Research Asst University of Nebraska–Lincoln Chemical & Biomolecular Engineering 212 Othmer Hall, Lincoln, NE 68588 From: Paolo Giannozzi Sent: Wednesday, December 14, 2022 2:58 AM To: Payal Chaudhary Subject: Re: [QE-u

[QE-users] [SPAM] Re: Blue moon ensemble calculations in quantum espresso

Dear Giovanni, Thank you for the resources, they're very helpful. I didn't know that PLUMED can be used with newer versions of Quantum Espresso, I'll give it a try! Best regards, Payal [https://ucomm.unl.edu/images/email-signature/Nebraska_N_RGB_small_on_white.gif] Payal Chaudhary Graduate R

[QE-users] [SPAM] state surface

 Dear QE  I would calculate in 2D the k-point (M-G-K) of the First Brillouin zone of the (111) surface to calculate the band structure of Cu(111)  I use the lattice parameter a=3.62 A found from QE calculation how can I find the coordinates of the points M-G-K manually? Best  __

[QE-users] [SPAM] About the usage of occupations in QE

Dear users  I want to use QE for excited state calculation. There is almost no information about modifying the electron occupation on the Internet. The official website description is not very clear. So I would like to ask you how to modify the electronic occupation settings. Is there any rela

[QE-users] [SPAM] Re: problem with intel's OneAPI: for_stop_core_quiet

On 06/10/2022 07:07, Christoph Wolf wrote: virtual_v2.o: In function `MAIN__': */usr/local/qe-7.1-intel21/q-e-qe-7.1/upflib/virtual_v2.f90:102: undefined reference to `for_stop_core_quiet'* "virtual_v2.x" is the first executable that is produced when QE is compiled. "touch" it so that compil

[QE-users] [SPAM] Re: compiling QE with Ubuntu 22.04

The latest development version does not compile FoX by default: does it help? what is the error? Paolo On 06/10/2022 22:24, Matteo Cococcioni wrote: Dear QE users, has anybody managed to compile QE (any version) on a desktop with Ubuntu 22.04 (and intel compilers, mkl libraries)? Unfortunat

[QE-users] [SPAM] Re: Different SCF energy when # of MPI is changed

On 06/10/2022 09:18, Takahiro Chiba wrote: It does not always happen. For example, no discrepancy was found with the "ausurf" benchmark. Therefore, I expect there is something wrong with my input rather than compile/install issues. it's not necessarily something wrong in your input. Apparently

Re: [QE-users] [SPAM] "Paratec" and "Eq.(7)" in output of g tensor

The spin-other-orbit is defined in Eq 7 of PRL 88, 086403. The first tensor is the trivial definition. The "a la paratec" method tries to cancel the self-interaction of the unpaired electron, as explained in the paragraph following Eq.7 HTH. D. On 9/2/22 13:46, 王禹齐 wrote: Dear all, I am a beg

[QE-users] [SPAM] "Paratec" and "Eq.(7)" in output of g tensor

Dear all, I am a beginner of QE. I want to calculate the g tensor of a paramagnetic system.After I set the  job = 'g_tensor' in gipaw, I get the outpt file. However the result shows two result,"Delta_g total (SOO a la Paratec)" and "Delta_g total (SOO as in Eq.(7))". I don't know the difference

Re: [QE-users] [SPAM] CONVERSION OF CELL_PARAMETERS (Angstrom) to alat(Bohr) or celldm & cell2ibrav.x

Thank very much. I will take another look. Regards. On Sat, 20 Aug 2022, 7:37 am , wrote: > Dear Kenneth, > Converting from angstroms to Bohr is not very difficult, I'll let you > figure it out. You can also use scan_ibrav.x if during the relaxation > process the axes have rotated. Kind regards

Re: [QE-users] [SPAM] CONVERSION OF CELL_PARAMETERS (Angstrom) to alat(Bohr) or celldm & cell2ibrav.x

Dear Kenneth,Converting from angstroms to Bohr is not very difficult, I'll let you figure it out. You can also use scan_ibrav.x if during the relaxation process the axes have rotated. Kind regards On Aug 20, 2022 01:47, SK wrote:Hello All, I am a bit new to QE and DFT and need some assistance. I

[QE-users] [SPAM] CONVERSION OF CELL_PARAMETERS (Angstrom) to alat(Bohr) or celldm & cell2ibrav.x

Hello All, I am a bit new to QE and DFT and need some assistance. I know for unit cell coordinates, we either use: 1. ibrav=0 and then specify cell_parameters OR 2. ibrav>0 and then specify either celldm(1-6) or COSAB etc. My input file currently has ibrav=0 and cell_paramters specified. At the s

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