[QE-users] Forcing order of degenerated states

these 4 degenerated states between different calculations despite their equal energy, such that kband=2 is always the same one? - Antoine Jay                       LAAS-CNRS a...@laas.fr

Re: [QE-users] activation barrier for protonation coming out to be zero

ing energy barrier for protonation using neb calculation but the  barrier is turning out to be 0 ev but as we all know activation barrier cant be zero do suggest some solutionthanks in advance  ----- A

[QE-users] Changing masses of a dynamical matrix

, --- Antoine Jay                       LAAS-CNRS a...@laas.fr       7, Avenue du Colonel Roche      (+33)5 61 33 79 56    BP 54200, 31031 Toulouse cedex 4      Equipe M^3   Modélisation Multi-niveaux des Matériaux

[QE-users] Fixing atomic positions while vc-relax with cell_dofree

preserved. Regards, ------- Antoine Jay                       LAAS-CNRS a...@laas.fr       7, Avenue du Colonel Roche      (+33)5 61 33 79 56    BP 54200, 31031 Toulouse cedex 4

Re: [QE-users] Phonons on a flat potential energy surface

. Regards, Antoine Jay Le Samedi, Octobre 30, 2021 11:46 CEST, Lorenzo Monacelli a écrit:  Dear Antonine Jay, By looking at your frequencies, they seem not well converged. Consider that in a perfectly converged calculation the ASR should be respected and its application should affect only tra

[QE-users] Phonons on a flat potential energy surface

g that the system is well at a minimum. Increasing the size of the displacement in my Frozen phonon permits me to see the double minima switching between C2 and C1h. I suppose that the size of the perturbation in DFPT is too high...? Where can I change it is the code? Best regards, Antoine Jay

[QE-users] Extract Ggrid after Gamma trick

ssing when using K_POINT gamma, probably due to some symmetries used with the gamma trick. Does anyone know how to extract the full G grid when gamma is used? Regards, Antoine Jay   ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users ma

Re: [QE-users] K-point in neb.x

isolated Li. Regards, Antoine Jay LAAS-CNRS Toulouse, France Le Mercredi, Mars 24, 2021 03:52 CET, LEUNG Clarence a écrit:    Dear QE users,   Recently, I study on the Li ion diffusion on 2D layer surface. And I found that the K-point in neb.x significantly affects the barrier. The following

Re: [QE-users] Running efficiently on multiple nodes

reason, except for large supercells at gamma only, I always do npool=nodes Regards, Antoine Jay LAAS CNRS Toulouse France Le Vendredi, Novembre 06, 2020 01:04 CET, Michal Krompiec via users a écrit:  Dear Brad,Fast communications means here Infiniband or other RDMA. Make sure your MPI uses RDMA

Re: [QE-users] NEB : path length is increasing

the user has some intuitive intermediate image. Regards, Antoine Jay LAAS CNRS Toulouse, France Le Lundi, Octobre 26, 2020 20:07 CET, Tamas Karpati a écrit:  Dear Omer, You have shown a figure of a MEP. Most probably image 4 is either R (reactant) or P (product). In one case im2=R, im3=TS, im4

Re: [QE-users] NEB : path length is increasing

ath. Regards, Antoine Jay LAAS-CNRS Toulouse, France Le Lundi, Octobre 26, 2020 09:10 CET, Omer Mutasim a écrit:    Dear Dr. JayI have relaxed the initial and final structures before neb.   Regarding simulation box, i'm using sqrt(3)*sqrt(3) supercell, the other five reaction steps converged well

Re: [QE-users] NEB : path length is increasing

simulation box is too small. Regards, Antoine Jay LAAS-CNRS Toulouse, France Le Lundi, Octobre 26, 2020 06:39 CET, Omer Mutasim a écrit: Thanks a lot Dr. Tamas & Dr. Jay. , it is very efficient procedure, it worked for me now for all reaction steps. cheers However for one elemen

Re: [QE-users] NEB : path length is increasing

(DOI: 10.1021/acs.jctc.0c00541) Regards, Antoine Jay LAAS CNRS Toulouse, France Le Mercredi, Octobre 21, 2020 21:04 CEST, Omer Mutasim a écrit:   Very helpful ideas.But after pre-converging with inexpensive parameters, i will get first & last image that are different than my actual images

[QE-users] Increase velocity of phonon restart

be already done during the restart to check that they are all finished. I was wondering if there exist any trick to avoid this reading that is useless as the new representations are independant of the previous ones. Regards, Antoine Jay LAAS CNRS T

[QE-users] Restart Raman when nimage>1

Dear all, I had some trouble when doing a phonon calculation with qe6.6 combined with nimage>4. When the run stop before the end of the 2nd order response (Raman tensor), which occurs quite often for big systems the restart crash. Has this special case been tacken into account? Antoine

Re: [QE-users] ?==?utf-8?q? U calculation, different projection type

Dear Iurii, As the resulting U are drastically different (>1eV), what is the criterium that we should use to decide wich is the "good" projector for a given system? Regards, Antoine Jay LAAS-CNRS Toulouse, France Le Mercredi, Août 26, 2020 11:13 CEST, Timrov Iurii a écrit:  

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

e density approx. for the potential" Regards, Antoine Le Lundi, Août 17, 2020 16:37 CEST, Sebastian Hütter a écrit:  Am 17.08.2020 um 09:15 schrieb Antoine Jay: > Please note that I start from the wfcs of exactely the same configuration and > parameters by using startingwfc='fi

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

ecsum couldbe bad performed when some PAW data are deallocated: " Checking if some PAW data can be deallocated...    PAW data deallocated on    4 nodes for type:  1    PAW data deallocated on   32 nodes for type:  2    PAW data deallocated on   35 nodes for type:  3" Regards, Antoin

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

ready automatically changed... Antoine Jay LAAS-CNRS Toulouse, France Le Samedi, Août 15, 2020 17:10 CEST, Stefano de Gironcoli a écrit:    Hi Antoine,   don't know exactly why you get this result but one thing you can try is to set diag_thr_init ~ conv_thr/Nelec/10 so the first diagonal

Re: [QE-users] ?==?utf-8?q? Do not reuse previous rho during relaxations

Thank you, pot_extrapolation='none'   combined with wfc_extrapolation='none' does the trick. Antoine Jay LAAS-CNRS Toulouse, France Le Lundi, Août 03, 2020 13:06 CEST, Paolo Giannozzi a écrit:  Try pot_extrapolation='none' Paolo On Mon, Aug 3, 2020 at 12:49 P

[QE-users] Do not reuse previous rho during relaxations

Dear all, Is it possible to perform a relaxation calculation without using the charge density of the previous geometry? startingpot and startingwfc have no influence on the second optimized geometry... Best regards, Antoine Jay LAAS-CNRS Toulouse, France

Re: [QE-users] ?==?utf-8?q? `make all` failed to generate pw_export.x.

$(MODULES) $(LIBOBJS)     $(LD) $(LDFLAGS) -o $@ \         pw_export.o libpp.a $(MODULES) $(LIBOBJS) $(QELIBS)     - ( cd ../../bin ; ln -fs ../PP/src/$@ . ) Note that this does not work anymore with the GIT version (>6.5) because the dependancies have changed. Antoine Jay LAAS CNRS Toulouse, Fra

Re: [QE-users] ?==?utf-8?q? Band structure with HSE

Dear Rekha, This is not the problem, I really write nqx1=5, nqx2=5, nqx3=3. Any idea? Regards, Antoine Jay Le Samedi, Juillet 04, 2020 05:37 CEST, rekha sharma a écrit:  Hii,Please correct ndx3 to nqx3. Best wishesRekha On Sat, Jul 4, 2020, 07:07 Antoine Jay wrote:Dear all, I would like

[QE-users] Band structure with HSE

onds to an automatic 5 5 3 0 0 0 mesh, and that adding nqx1=5, nqx2=5, ndx3=3 CRASHs with "k + q is not an S*k" Is it possible to overcome this issue? Best regards, Antoine Jay LAAS CNRS, Toulouse France The input file:  &system     ibrav    = 4,     celldm(1) =

[QE-users] Wrong representation solved by nosym but implies crazy frequencies and looses phonons symetries

y equals, and due to the BZ folding in the supercell, several frequencies are very close from each other. Thank you very much for your help. Antoine Jay LAAS-CNRS Toulouse France Si_512.scf.in Description: Binary data Si_512.ph.in Description: Binary data ___

[QE-users] Transparent atoms with Xcrysden

Dear all, Do you know if it is possible to change the transparency of atoms with Xcrsyden? Thank you very much Antoine Jay LAAS CNRS ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum

[QE-users] PP.x plot screening and xc

straction of plot 1-plot 11 is enough. However,  while V_bare is well described by a ~1/r, its screening with Hartree potential sould be ~1/r*exp(-r/lengh). Then the exponential V_H sould be the division plot11/plot2? Or is it an exact value ADDED to V_bare and calculated with the Poisson eq

Re: [QE-users] ?==?utf-8?q? ?==?utf-8?q? plot_num=1 in QE_6.4.1?=?==?utf-8?q? pp.x not the same as 6.

Thank you very much, version on GIT is OK. Antoine Jay Le Jeudi, Septembre 19, 2019 18:03 CEST, Paolo Giannozzi a écrit:  There are a few glitches in the 6.4.1 version f th postprocessing code pp.x. Please see here:https://gitlab.com/QEF/q-e/commits/develop/PP/src/punch_plot.f90 Paolo On

[QE-users] plot_num=1 in QE_6.4.1?==?utf-8?q? pp.x not the same as 6.3

Dear all, Plotting the total potential in QE>6.4 gives results differents than with 6.3. Looking at PP/punch_plot.f90 shows that there are big changes. Does anyone see something strange with plot_num=1? Thank you very much. Antoine Jay CNRS, Toulo

[QE-users] PW_EXPORT on versino >6.4

Dear all, pw_export is not anymore in the makefile of PP in version >=6.4. Is there a special reason?  Is there a better way to obtain the direct wave functions in ascii format? (direct= not by summing over G) Thank you very much Antoine Jay Toulouse C

[QE-users] Electron_phonon on semiconductors with smearing

Dear all, in the ph.x description, it is written that Electron_phonon is only avaible for metals. Is it possible to use it on a semi-conductor with a smearing or will it give crazy results? Thank you very much, Antoine Jay LAAS-CNRS, Toulouse Dear all, in the ph.x description, it is written

Re: [Pw_forum] wrong representation in qe-6.0: Bad but working solution

till quite null (<10^-5 Ry/au) nor the stress tensor, but this noise is enough to separate non-degenerated modes. Antoine Jay Answering myself: later, for a specific k-point. Quick example showing the problem attached. Paolo On Tue, Nov 8, 2016 at 7:12 PM, Paolo Giannozzi wrote: > When

Re: [Pw_forum] nr fixed in q_gen subroutine : give wrong total_weight

you do to keep these variables fixed? Am I doing something wrong? Antoine JAY I think 4x4x4 is not directly related to the q-point grid, but to the maximum size of the supercell (if you want to build a supercell with force constants computed in the unit cell. It was used once upon a time in

[Pw_forum] qe_6.0 nr fixed in q_gen subroutine

call of read_ifc_param(nr1, nr2, nr3). Is there a physical meaning? Is this subroutine right if someone don't whant a 4^3 q-mesh? Antoine Jay ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] wrong representation in qe-6.0

hank you very much Antoine Jay &control calculation = 'scf', prefix = '$name.$Pression', tstress = .true., tprnfor = .true., pseudo_dir = '$PSEUDO_DIR/', outdir = '$TMP_DIR/', etot_conv_thr=1.0d-6, forc

[Pw_forum] Raman intensity with or without ASR

ensities calculated with the eigenmodes before the ASR better calculated? Is it consistent to impose ASR when I'm looking at a optical property? (I don't care having exactelly zero frequencies (before ASR 2,6,8 cm^-1) of acoustics modes at Gamma point) Thanks for all Antoine JAY Doct

[Pw_forum] Raman intensity with or without ASR

s and change a bit eigenvectors as expected. Question: Why do I have to take eigenvectors which are calculated BEFORE the ASR in the calcul of the intensity ? (Equ.2 in Lazzeri, Mauri, PRL 90036401-1(2003)) Thanks a lot Antoine JAY Doctorant (PhD student) Laboratoire des Solides Irr