[Pw_forum] D_S (l=3) for this symmetry operation is not orthogonal

I forgot to tell, that I am using QE 5.1. On 08/19/2014 10:36 AM, Thomas Gruber wrote: > Dear all, > > I am running a NEB calculation where one atom moves from (0,0,0.204) > -> (1/3,2/3,0.183) Position. The starting structure has the space > group 164 (R-3m1) and the f

[Pw_forum] D_S (l=3) for this symmetry operation is not orthogonal

e. -- TU Bergakademie Freiberg Dipl. Chem. Thomas Gruber Institut f?r Theoretische Physik Leipziger Str. 23 / OG. 14 D-09599 Freiberg Tel: +49 3731 39-2006 Email: thomas.gruber at physik.tu-freiberg.de Webseite: tu-freiberg.de

[Pw_forum] Pw_forum Digest, Vol 82, Issue 8

Regards, > >Giovanni La Penna > > National research council of Italy (CNR) > Institute for chemistry of organometallic compounds (ICCOM) > Sesto Fiorentino (Firenze), Italy > tel.: +39 0555225264 / skype: giovannilapenna -- TU Bergakademie Freiberg Dipl. Chem. T

[Pw_forum] all electron charge density cube file for bader analysis

rsion of QE with the PAW pseudopotentials from the website to get all electron charge density cube file? Thanks in advise. -- TU Bergakademie Freiberg Dipl. Chem. Thomas Gruber Institut f?r Theoretische Physik Leipziger Str. 23 / OG. 14 D-09599 Freiberg Tel: +49 3731 39-2006 Email: thomas.g

[Pw_forum] problems with pp.x plot_num=[8,17]

tried the all electron reconstruction? Even with an FFT grid of 200x200x200 instead of the standard 36^3 I just get a total number of electrons of 8 for 2 Si-Atoms. Thanks in advise. -- TU Bergakademie Freiberg Dipl. Chem. Thomas Gruber Institut f?r Theoretische Physik Leipziger Str. 23 / OG. 14

[Pw_forum] Error in routine sym_rho_init_shell "lone, vector" with fixed FFT dimension

> <1391786714.5521.99.camel at fe12lx.fisica.uniud.it> Content-Type: > text/plain; charset="UTF-8" On Thu, 2014-02-06 at 12:58 +0100, Thomas > Gruber wrote: >> > I attached 2 inputs files. One with smaller volume works and one with >> > greater volume

[Pw_forum] Error in routine sym_rho_init_shell "lone vector" with fixed FFT dimension

FFT dimension would be 50 50 200. Any suggestions? Regards, Thomas Gruber On 02/06/2014 12:00 PM, pw_forum-request at pwscf.org wrote: > Message: 11 > Date: Wed, 05 Feb 2014 19:45:00 +0100 > From: Paolo Giannozzi > Subject: Re: [Pw_forum] Error in routine sym_rho_init_shell "lo

[Pw_forum] Error in routine sym_rho_init_shell "lone vector" with fixed FFT dimension

not show up, when I do not fix the FFT dimension. Without fixing the FFT dimension the FFT dimension is different to the one I choose. Is there a way to keep my fixed FFT dimension and get rid of this error? Thanks in advise. -- TU Bergakademie Freiberg Dipl. Chem. Thomas Gruber Institut f?r

[Pw_forum] Correct patches for Quantum Espresso v5.0.2

.diff" contains only changes that are all in "espresso-5.0.2-5.0.3.diff", but "espresso-5.0.2-5.0.3.diff" contained twice as much changes. To patch "missing.diff" after "espresso-5.0.2-5.0.3.diff" is useless and to patch only "missing.diff"

[Pw_forum] combine kjPAW with bPAW pseudopotential in one system

? Or does as (Mg.*_kjpaw_*.UPF) exist? Tanks in advance. -- Thomas Gruber Institut f?r Theoretische Physik TU Bergakademie Freiberg Leipziger Str. 23, 09599 Freiberg, Germany Tel: +49 (0)3731 392006 Email: thomas.gruber at physik.tu-freiberg.de

[Pw_forum] charge density with denser grid and wrong cube file

s generated from the Fourier components (may be VERY slow)" from the pp.x documentation) Can these parameters be used to calculate a data grid that is denser than the FFT grid? It is ok if it is a multiple of the FFT grid. > P. > > On Mon, 2013-02-18 at 16:56 +0100, Thomas Gruber wr

[Pw_forum] charge density with denser grid and wrong cube file

for the output_format=5/6? Sincerely, Thomas Gruber -- Thomas Gruber Institut f?r Theoretische Physik TU Bergakademie Freiberg Leipziger Str. 23, 09599 Freiberg, Germany Tel: +49 (0)3731 392006 Email: thomas.gruber at physik.tu-freiberg.de

[Pw_forum] ph.x: diagonalization (ZHEGV*) failed at some q-points

%% from cdiaghg : error # 868 diagonalization (ZHEGV*) failed Can someone tell me why and what I should do to get my representations? Sincerely, Thomas Gruber -- Thomas Gruber Institut f?r Theoretische Physik TU Bergakademie Freiberg Leipziger Str. 23, 09599 Freiberg

[Pw_forum] specific q-point with phonon splitting

I am using Version 4.3.2 Thomas Gruber Please specify which version of the code you are using P. On Fri, 2012-09-21 at 11:01 +0200, Thomas Gruber wrote: > Dear all, > > I am doing phonon calculations with splitting in q-points and > irreducible represe

[Pw_forum] specific q-point with phonon splitting

ints and "start_q=1" it works to every q-point, but if start_q is not equal to 1 then I get the above error message. Why is it possible to calculate a q-point at once but not with splitting? Best regards, Thomas Gruber -- Thomas Gruber Institut f?r Theoretische Physik TU Bergakademie Fr

[Pw_forum] wrong total_weight error with matdyn

e me a hint how to calculate my phonon >> frequencies with acoustic sum rule? > just heard a suggestion: since you have just one phonon > wave-vector, you can use dynmat.x instead of q2r.x+matdyn.x > I tried dynmat.x and it worked, thank you very much. Best regards, Thomas -- Tho

[Pw_forum] wrong total_weight error with matdyn

encounter the same problem. Can someone give me a hint how to calculate my phonon frequencies with acoustic sum rule? Best Regards. -- Thomas Gruber Institut f?r Theoretische Physik TU Bergakademie Freiberg Leipziger Str. 23, 09599 Freiberg, Germany Tel: +49 (0)3731 392006 Email: thomas.gruber

[Pw_forum] Why does Ewald sum calculation need so much RAM

manding step I get over the time limit of 5 days. So i have to repeat this calculations 450 times instead of once. Thanks in advance. -- Thomas Gruber Institut f?r Theoretische Physik TU Bergakademie Freiberg Leipziger Str. 23, 09599 Freiberg, Germany Tel: +49 (0)3731 392006 Email:thomas.gruber at

[Pw_forum] Why does Ewald sum calculation need so much RAM

1) and use "-npool 1" to get these jobs running and it calculates the Ewald sum in each job, which actually should be calculated only once per q point. So 2/3 of my cpu time is consumed to calculate the Ewald sum 451 times instead of once. I have already over 1 million CPUh and not even h

[Pw_forum] Why does Ewald sum calculation need so much RAM

hedra" and "smearing" (generatet k points=12). For the phonon dispersion the symmetry get reduced and the -- Thomas Gruber Institut f?r Theoretische Physik TU Bergakademie Freiberg Leipziger Str. 23, 09599 Freiberg, Germany Tel: +49 (0)3731 392006 Email: thomas.gruber at physik.tu-freiberg.de

[Pw_forum] convergence problems in phonon calculations

in an scf test calculation). Do I have other options to decrease the cpu time and number of iterations? (a normal convergence takes 10 iterations and not 30 with alpha_mix 0.3) Thanks for help Thomas Gruber Institute for Theoretical Physics TU Bergakademie Freiberg

[Pw_forum] PAW-pseudo potential in splittet phonon calculation

Dear all, I splittet a phonon calculation with start_q, last_q and start_irr & last_irr into each representation. Everything worked perfectly fine with QE 4.3.1 for my system when I use *.pz.vbc-pseudopotential. But I wanted to use PAW-pseudopotentials (which I created with atomPAW) and when I

[Pw_forum] repeated band structure calculation in splittet phonon calculation

Dear All, In a phonon calculation with a different k-point grid than in a scf calculation a band structure calculation is needed for every q-point, but not for every irreducible representations. Now I want to split this phonon calculation in every q-point and every irreducible