Re: [QE-users] Issues with vc-relax for a slab

=3, eamp=0.0, to the section. Or consider using the option assume_isolated='2D' Maybe this will also help with the convergence. Kind regards Thomas -- Dr. rer. nat. Thomas Brumme Theoretical chemistry TU Dresden - KOE / 312 Bergstr. 66c 01069 Dresden Tel: +49 (0)351 463 39449 email

Re: [QE-users] wrong plane average electrostatic potential. !! Sorry, I forgot to upload the files in the first message.

Dear Wilbur, Can you please explain what should be wrong? You have the same number of minima, the relative depths seem to match. The absolut position is not important but only relative energies. Cheerio Thomas From: users on behalf of Wilber Muriel Sent:

Re: [QE-users] How does one calculate dipole moments or access (readable) wave functions from e.g. PW?

account of the relevant literature is https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.73.515 Best regards – SB *From: *users on behalf of Thomas Brumme *Date: *Wednesday, 9 August 2023 at 11:13 *To: *Quantum ESPRESSO users Forum , Brian de Keijzer *Subject: *Re: [QE-users] How does one

Re: [QE-users] Errors of phonon calcualtions with Grimme's DFT-D3

so.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. rer. nat. Thomas Brumme Theoretical chemistry TU Dresden - KOE / 103 Bergstr. 66c 01069 Dresden Tel: +49 (0)351 463 39449 email:thomas.bru...@tu-dresden.de ___ The Quantum ES

Re: [QE-users] How does one calculate dipole moments or access (readable) wave functions from e.g. PW?

scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. rer. nat. Tho

Re: [QE-users] DFT+U - error when using the pseudopotential projectors

nne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: Thomas Brumme Sent: Friday, December 9, 2022 11:18:47 PM To: Paolo Giannozzi; users@lists.quantum-espresso.org Cc: Iurii TIMROV Subject: AW: [QE-users] DFT+U - error when using the pseudopotentia

Re: [QE-users] DFT+U - error when using the pseudopotential projectors

can somehow understand the problem; I guess it has to do with the possibility to properly project onto the "localized" subspace, but do you know if there is a more rigorous explanation, maybe a publication? Or Iurii? Maybe in one of your papers? Kind regards Thomas -- Dr. rer. n

[QE-users] DFT+U - error when using the pseudopotential projectors

ach is highly appreciated :) Kind regards Thomas Brumme The input:     calculation='vc-relax'     restart_mode='from_scratch',     prefix='CoPS3'     pseudo_dir = '/home/tbrumme/pseudos/pslibrary.1.0.0/pbesol/'     outdir='/scratch/ws/0/tbrumme-WSe2_MoSe2/'     verbosity='high'     max_seconds=84

Re: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system

in the implementation of +U or from some things related to the pseudo. Do you have any feeling/idea if changing to a different pseudo or something different concerning +U might influence the relaxation? Kind regards Thomas -- Dr. rer. nat. Thomas Brumme Theoretical chemistry TU Dresden - KOE / 103

Re: [QE-users] Spin projections not working OR (more probable) really dumb misunderstanding

OK, I retract the question... It is really dumb. One just has to think a bit about what "expectation value" really means. Anyways, cheerio Thomas On 7/7/22 15:03, Thomas Brumme wrote: Dear all, I'm calculating the full-relativistic band structure of some WSe2 nanotubes which

[QE-users] Spin projections not working OR (more probable) really dumb misunderstanding

discussing with other colleagues. But zero? Kind regards Thomas Brumme -- Dr. rer. nat. Thomas Brumme Theoretical chemistry TU Dresden - KOE / 103 Bergstr. 66c 01069 Dresden Tel: +49 (0)351 463 40844 email: thomas.bru...@tu-dresden.de ___ The Quantu

Re: [QE-users] How to compute spin projections?

texture in the whole BZ. I actually did this for a manuscript which is in the still-to-be-finalized stage since ages... Kind regards Thomas -- Dr. rer. nat. Thomas Brumme Theoretical chemistry TU Dresden - KOE / 103 Bergstr. 66c 01069 Dresden Tel: +49 (0)351 463 40844 email: thomas.bru

Re: [QE-users] Fe (110) slab isn't converging

ing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. rer. nat. Thomas Brumme Theoretical chemistry TU Dresden - KOE / 103 Bergstr. 66c 01069 Dresden Tel: +49 (0)351 463 40844 email:thomas.bru...@tu-

Re: [QE-users] Assunto: Re: Assunto: Re: Difference in Fermi energy by increasing k-points

for a semiconductor and then the code will print the HOMO and LUMO energies. You should plot the band structure to understand where is the position of the valence-band maximum and then you will understand why 10x10x10 is different... Regards Thomas -- Dr. rer. nat. Thomas Brumme Theoretical chemistry TU

Re: [QE-users] orbital character order with spin-orbit coupling

and j = 3/2 Cheerio Thomas Brumme P.S.: Signing your email with your affiliation is highly recommended. On 11/9/21 10:01 PM, Hari Paudyal via users wrote: Hi experts, Can anyone help me to identify pz, px, py characters in the spin-orbit coupling (SOC) band projection? It is well

Re: [QE-users] Interpolation for 2D phonons results in one imaginary branch near Gamma

phonopy with QE and gets positive modes and I don't... Thanks again for the hint! Thomas -- Dr. rer. nat. Thomas Brumme Theoretical chemistry TU Dresden - BAR / II49 Helmholtzstr. 18 01069 Dresden Tel: +49 (0)351 463 40844 email: thomas.bru...@tu-dresden.de

Re: [QE-users] Interpolation for 2D phonons results in one imaginary branch near Gamma

ore 10:42, Thomas Brumme ha scritto: Dear all, I think I don't see the wood for the trees and hope that someone can help. I want to calculate the phonons for a 2D material using the 2D cutoff technique. The scf calculations for the well-relaxed system work without a problem and I also get

Re: [QE-users] order of the quantum number mj in the pDOS output

rs mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. rer. nat. Thomas Brumme Theoretical chemistry TU Dresden - BAR / II49 Helmholtzstr. 18 01069 Dresden Tel: +49 (0)351 463 40844 email: thomas.bru...@tu-

[QE-users] Interpolation for 2D phonons results in one imaginary branch near Gamma

if I make some obvious mistake. I will also check by explicitly calculating few q points in the relevant region but before I wanted to ask here. Any help would be appreciated! Regards Thomas Brumme scf:     calculation   = 'scf'

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

info/users -- Dr. rer. nat. Thomas Brumme Theoretical chemistry TU Dresden - BAR / II49 Helmholtzstr. 18 01069 Dresden Tel: +49 (0)351 463 40844 email: thomas.bru...@tu-dresden.de ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users ma

Re: [QE-users] phonon of 2D materials by tetrahedra_opt method

Dear Yipeng, My guess: Maybe this is due to the fact that a tetrahedron is a 3D object which cannot be properly created by points in a 2D plane... Kind regards Thomas Brumme TU Dresden, Germany Von: users im Auftrag von 526587466 <526587...@qq.com> Ge

Re: [QE-users] My slab system does not converge during optimization.Can you help me?

th you in the future. Thank you once again. Cheers, Jayfe Anthony Abrea Graduate Student University of San Carlos On Wed, Apr 21, 2021 at 2:48 PM Thomas Brumme mailto:tbru...@msx.tu-dresden.de>> wrote: Dear Jayfe, having a closer look at your input I'm a bit confused about som

Re: [QE-users] My slab system does not converge during optimization.Can you help me?

0986> for Windows 10 -- Dr. rer. nat. Thomas Brumme Theoretical chemistry TU Dresden - BAR / II49 Helmholtzstr. 18 01069 Dresden Tel: +49 (0)351 463 40844 email: thomas.bru...@tu-dresden.de ___ Quantum ESPRESSO is supported by MaX (www.max-centr

Re: [QE-users] My slab system does not converge during optimization.Can you help me?

dipole correction. Will it still be OK to make it zero? Best regards, Jayfe Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986> for Windows 10 *From: *Thomas Brumme <mailto:tbru...@msx.tu-dresden.de> *Sent: *Friday, April 16, 2021 4:03 PM *To: *Quantum ESPRESSO

Re: [QE-users] My slab system does not converge during optimization. Can you help me?

supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. rer. nat. Thomas Brumme Theoretical chemistry TU Dresden - BAR / II49 Helmholtzstr. 18 01069 Dresden Tel: +49 (0)351 463 40844 email: thomas.bru.

Re: [QE-users] script file for plotting Band structure and density of states

help. Regards Thomas??? -- Dr. rer. nat. Thomas Brumme Theoretical chemistry TU Dresden - BAR / II49 Helmholtzstr. 18 01069 Dresden Tel: +49 (0)351 463 40844 email: thomas.bru...@tu-dresden.de Von: users im Auftrag von SOUMYAKANTA PANDA via users Gesendet

Re: [QE-users] QE Parallelization for Phonon Dispersion calculations

it for a beginner... Cheers Thomas -- Dr. rer. nat. Thomas Brumme Theoretical chemistry TU Dresden - BAR / II49 Helmholtzstr. 18 01069 Dresden Tel: +49 (0)351 463 40844 email: thomas.bru...@tu-dresden.de Von: Kiran Yadav Gesendet: Dienstag, 24. November 2020 13:22

Re: [QE-users] QE Parallelization for Phonon Dispersion calculations

Dear Kiran, please have a look at the GRID_example in the PHonon examples and there the run_example_1? in particular. Regards Thomas -- Dr. rer. nat. Thomas Brumme Theoretical chemistry TU Dresden - BAR / II49 Helmholtzstr. 18 01069 Dresden Tel: +49 (0)351 463 40844 email: thomas.bru

Re: [QE-users] wfck2r.x

Thanks Duy Le for the suggestion. Sometimes one does not see the wood for the trees... Which leaves only one question: Am I right, that for the SOC case the second component is missing if I use the output in octave format? Thomas -- Dr. rer. nat. Thomas Brumme Theoretical chemistry TU

Re: [QE-users] wfck2r.x

component. But I'm still not sure whether I can simply integrate and expect something useful if both wave functions are from different calculations... -- Dr. rer. nat. Thomas Brumme Theoretical chemistry TU Dresden - BAR / II49 Helmholtzstr. 18 01069 Dresden Tel: +49 (0)351 463 40844 email

[QE-users] wfck2r.x

for output in octave format? Because in line 248, only pol=1 is used... Another problem I noticed is a huge difference in sizes of the octave output and the binary output. The octave output was in my test case about 68 MB while the binary file was 6 GB. Kind regards Thomas -- Dr. rer. n

[QE-users] PhD position at the TU Dresden, Germany

of Science, Chair of Theoretical Chemistry, Dr. Thomas Brumme, 01062 Dresden or preferably via the TU Dresden SecureMail Portal (https://securemail.tu-dresden.de) by sending it as a single pdf-document to antje.voel...@tu-dresden.de or to thomas.brum...@mailbox.tu-dresden.de. Please submit

Re: [QE-users] Expectation values of total angular momentum in SOC case

, Jan 23, 2020 at 5:00 PM Thomas Brumme mailto:thomas.bru...@uni-leipzig.de>> wrote: Or is there something missing in the PAW case which is not important for US-PP? if you regularly get 1/2 for norm-conserving / ultrasoft and  less than that with PAW, it is very

Re: [QE-users] Expectation values of total angular momentum in SOC case

don't understand why... Thomas On 1/23/20 5:36 PM, Thomas Brumme wrote: Dear Paolo, I will test this on one system with US and PAW and then I will see if this might be a problem... The 1/2 I got for the other system in which I used US - so the US and PAW cases I have are from different systems

Re: [QE-users] Expectation values of total angular momentum in SOC case

, Jan 23, 2020 at 5:00 PM Thomas Brumme mailto:thomas.bru...@uni-leipzig.de>> wrote: Or is there something missing in the PAW case which is not important for US-PP? if you regularly get 1/2 for norm-conserving / ultrasoft and  less than that with PAW, it is very

Re: [QE-users] Expectation values of total angular momentum in SOC case

turns out to be constant, e.g. because of symmetry reason or dimensionality. (See Wannier90 example 17 or 18) cheers -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillipp-Rosenthal-Strasse 31 04103 Leipzig Tel: +49 (0)341

Re: [QE-users] Expectation values of total angular momentum in SOC case

Thomas On 1/23/20 3:37 PM, Guido Menichetti wrote: Dear Thomas, sorry if I intrude on the conversation. How do you evaluate the DFT expectation values for Sx, Sy, Sz from QE? Could the discrepancy arise from the way it is calculated? Regards, G. Il giorno gio 23 gen 2020 alle ore

Re: [QE-users] Expectation values of total angular momentum in SOC case

kind of color-codes plot of the bands cheers On 22/01/2020 16:57, Thomas Brumme wrote: Dear all, I tried to find something in the archive but was not successful. In noncollinear calculations I can plot the spin expectation values using bands.x. Those are calculated using the standard Pauli

[QE-users] Expectation values of total angular momentum in SOC case

actually have to look at the total angular momentum, J. Is it possible to get the expectation values of J? Does it make sense at all to think about implementing it? Regards Thomas -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University

Re: [QE-users] How to calculate the dI/dV (STS)

Christoph Wolf wrote: Dear Thomas, thank you very much for your detailed explanation, I will try and see how far I can get with plot_num 3,7 and 10. A lot more options here than expected ;) Thanks again and with best regards, Chris On Sun, 5 Jan 2020 at 06:07, Dr. Thomas Brumme mailto:thomas.

Re: [QE-users] How to calculate the dI/dV (STS)

Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillipp-Rosenthal-Strasse 31 04103 Leipzig Tel: +49 (0)341 97 3

Re: [QE-users] Problem with SCF including spin-orbit coupling

ferent pseudopotentials (in line to what Thomas proposed). Marko From: users <mailto:users-boun...@lists.quantum-espresso.org>> on behalf of Dr. Thomas Brumme <mailto:thomas.bru...@uni-leipzig.de>> Sent: Thursday, December 19, 2019 7:03:25 PM To: p

Re: [QE-users] Problem with SCF including spin-orbit coupling

ling list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillipp-Rosenthal-Strasse 31 04103 Leipzig Tel: +49 (0)341 97

Re: [QE-users] band convergece problem in charged system

United Kingdom ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald

Re: [QE-users] Fermi Surface of 2D material

ows no Fermi surface. My 2D material is metal. Hussain MS student QAU, Islamabad Pakistan. -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillipp-Rosenthal-Strasse 31 04103 Leipzig Tel: +49 (0)341 97 36456 email: thomas.b

Re: [QE-users] bad convergence in field-effect configuration calculations

this by setting calculation = ‘relax-vc’ or by calculating the curve of energy vs. lattice constant? Best, Bin From: Dr. Thomas Brumme Sent: Monday, September 16, 2019 7:42:59 PM To: Quantum ESPRESSO users Forum ; bshao...@outlook.com Subject: Re: [QE

Re: [QE-users] bad convergence in field-effect configuration calculations

Dear Bin, I can't check your input thoroughly as I'm on vacation, but there are 2 things I noticed: 1. The doping seems quite high - maybe you're close to the van Hove singularity which could explain problems. Can you try with less doping and then - if this converges - increase the

Re: [QE-users] Looking for systems that are difficult to converge with SCF

is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillipp-Rosenthal

Re: [QE-users] missing f orbital - Sm atom reg

ers@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillipp-Rosenthal-Strasse 31 04103 Leipzig Tel: +49 (0)341 97 36456 email

Re: [QE-users] 2D CODE WILL NOT WORK, 2D MATERIAL NOT IN X-Y PLANE

. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillipp-Rosenthal-Strasse 31 04103 Leipzig Tel: +49 (0)341 97 36456 email: thomas.bru...@uni-leipzig.de ___ Quantum ESPRESSO is supported by Ma

Re: [QE-users] dvscf file from a grid ph.x run

You, Ankit Jain Denmark Technical University -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillipp-Rosenthal-Strasse 31 04103 Leipzig Tel: +49 (0)341 97 36456 email: thomas.bru...@uni-leipzig.de

Re: [QE-users] Freezing Intermediate Images in NEB Calculation

LL    This run was terminated on:  22:39:42  14Jun2019 =--=    JOB DONE. =------= On Mon, Jul 1, 2019 at 4:58 PM Thomas Brumme mailto:thomas.bru...@uni-leipzig.de>> wrote: Dear Achint

Re: [QE-users] Freezing Intermediate Images in NEB Calculation

9 at 1:55 PM Thomas Brumme mailto:thomas.bru...@uni-leipzig.de>> wrote: Dear Achintya, I think that fixing an intermediate image is not possible as this makes no sense. If an image is fixed, it is also an end point of an elastic band... So,

Re: [QE-users] Freezing Intermediate Images in NEB Calculation

M, Achintya Kumar wrote: Dear Thomas I have done the same thing by splitting my path in two separate paths, but I was just interested to know whether it is possible or not to fix an intermediate images. Thanks for your answer. On Mon, Jul 1, 2019 at 1:55 PM Thomas Brumme mailto:thomas.

Re: [QE-users] Freezing Intermediate Images in NEB Calculation

X (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillipp-Rosenthal-Strasse 31 04103 Le

Re: [QE-users] fft order too large

On Thu, Apr 25, 2019 at 1:04 AM Dr. Thomas Brumme mailto:thomas.bru...@uni-leipzig.de>> wrote: OK, sorry, my bad. First of all, the number of states has of course nothing to do with the fft dimension. But I now found a different weird thing: Another input, with th

Re: [QE-users] fft order too large

. Thomas Zitat von "Dr. Thomas Brumme" : Dear Paolo, thanks for the suggestion which I also found in the mail archive but I'm also wondering why it was working with older versions of the code but not with newer. Also, I don't understand what should be the problem with the input. Sure, it

Re: [QE-users] fft order too large

cannot be due to other than a mistake in the input data. You may easily increase that limit (if you really need more than 2049: do you? sure?) by editing FFTXlib/fft_param.f90 Paolo On Wed, Apr 24, 2019 at 4:48 PM Thomas Brumme wrote: Dear all, I have a problem running some old input

[QE-users] fft order too large

  -3.9323   2.27031446  -1.34927500 Pb   0.   0.   3.210853292 Pb   3.9323   0.   3.210853292 K_POINTS automatic 2 8 1 0 0 0 -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University

Re: [QE-users] unefficient parallelization of scf calculation

this is the correct way to do it Best, Julien *From:*Thomas Brumme [mailto:thomas.bru...@uni-leipzig.de] *Sent:* mercredi 10 avril 2019 18:19 *To:* Quantum Espresso users Forum; Julien Barbaud *Subject:* Re: [QE-users] unefficient parallelization of scf calculation Dear Julien, I can't give any valuable

Re: [QE-users] unefficient parallelization of scf calculation

mited INPUT=$HOME/QE/GO-Cl/FAPBI3_bonding/scf/1x2x3_matching/bonding.scf.in EXEC=$HOME/QE/qe-6.3/bin/pw.x srun --mpi=pmi2 $EXEC -in $INPUT ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listi

Re: [QE-users] Optimization does not converge

___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillipp-Rosenthal-Strasse 31

Re: [QE-users] BoltzTraP imbedded in quantum espresso

r. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillipp-Rosenthal-Strasse 31 04103 Leipzig Tel: +49 (0)341 97 36456 email: thomas.bru...@uni-leipzig.de ___ users mailing list users@lists.q

Re: [QE-users] Total force does not coverge

，Chongqing University, China ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig

Re: [QE-users] Convergence in Hexagonal Systems

ays reply to "All", i.e., also to the list, so that others can find the answer if they have the same problem. Zitat von Anuja Chanana : Dear Dr. Thomas Brumme, Thanks for the information. I tested the pseudopotential for bulk BN hexagonal system as well. But its difficult to reach on c

Re: [QE-users] Convergence in Hexagonal Systems

assume_isolated='2D' Otherwise, if you don't want to simulate a 2D system, please check your structures with, e.g., XCrysDen. Regards Thomas Brumme Zitat von Anuja Chanana : Hello all, I am trying to converge a hexagonal and cubic system of BN. The cubic system shows a convergence while the hexagonal

Re: [QE-users] Spin Orbit Coupling with PAW PseudoPotentials (Full Relativistic PBESOL from pslib) and gaupbe xc

  Unknown The questions I have are 1) Why is is_ultrasoft="true" set for PAW type pseudopotentials? 2) Would it be possible to run hybrid xc calculation including spin orbit coupling in Quantum Espresso? In particular the above shown calculation that included Full Relativistic PBESO

Re: [QE-users] QE_2_BoltzTrap

______ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillipp-Rosenthal-Strasse

Re: [QE-users] QE_2_BoltzTrap

y* *New Delhi - 110025* ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University

Re: [QE-users] read ions position from previous runs

One can use restart_mode='restart' together with startingpot='atomic' and startingwfc='atomic+random'... This will trick the code to use the positions but starting with the standard starting potential and wave functions. But be careful: the code also reads in other variables such as

Re: [QE-users] Superposition of 2Pz orbital's states

xca3bea9e80059880%218m2%213d48.7630415%214d2.1333045> Les Loges en Josas – 78354 Jouy en Josas cedex Mail: federico.i...@airliquide.com <mailto:federico.i...@airliquide.com> Phone: +33 7 621 605 15 ___ users mailing list users@lists.quantum-e

Re: [QE-users] shared library error

and wfcdir Regards Thomas Brumme P.S.: Please add your affiliation. See also the posting guidelines here: http://www.quantum-espresso.org/forum#1.0 On 12/04/18 09:41, Haider Abbas wrote: Dear all, I have prepared a 10 node cluster (each having 4 core). I have installed GAMESS and QUANTUM

Re: [QE-users] dipfield

the system ;) Thomas Zitat von Asad Mahmood : Thank you Thomas, I will try both flag one by one and see what change do each of them brings separately. On Tue, Nov 13, 2018 at 3:52 PM Thomas Brumme wrote: Dear Asad, please also answer to the list ;) ("reply all") No! It's either dipfie

Re: [QE-users] dipfield

.e dipfielf = .true and assume_isolated ='2d' ) in relax or structure optimization calcations ? On Tue, Nov 13, 2018, 3:11 PM Thomas Brumme mailto:thomas.bru...@uni-leipzig.de> wrote: Dear Asad, What is the benefit of using dipfield=.true.? Well, the benefit is that you get the corre

Re: [QE-users] dipfield

using 20 angstrom vacuum between two layers to avoid mutual influence. ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute

Re: [QE-users] Error in routine read_namelists (5010):, reading namelist system

.5.4.0 and now the error is:      Error in routine wypos (1):      group not recognized -- Best wishes, Maxim Arsent'ev, Ph.D. (Chemistry) Laboratory of research of nanostructures Institute of Silicate Chemistry of RAS -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical

Re: [QE-users] Error in routine read_namelists (5010):, reading namelist system

AS -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillipp-Rosenthal-Strasse 31 04103 Leipzig Tel: +49 (0)341 97 36456 email: thomas.bru...@uni-leipzig.de ___ users mailing

Re: [QE-users] Error in routine read_namelists (5010):, reading namelist system

rs -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillipp-Rosenthal-Strasse 31 04103 Leipzig Tel: +49 (0)341 97 36456 email: thomas.bru...@uni-leipzig.de ___ users mailing

Re: [QE-users] Gamma_only case not implemented CRASH

thing like: K_POINTS crystal_b 4 0.00.00.0 60 0.50.00.0 35 0. 0. 0.0 69 0.00.00.0 1 Cheerio Thomas -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillipp-Rosenthal-

Re: [QE-users] Projected DOS with Spin-Orbit Coupling

to a lot or even all other d-states... With SOC, there is nothing like px or py. You can however plot the eigenfunction itself and then have a look whether it resembles such a state. Regards Thomas -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry

Re: [QE-users] Difficulty with convergence using tefield

Thomas -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillipp-Rosenthal-Strasse 31 04103 Leipzig Tel: +49 (0)341 97 36456 email: thomas.bru...@uni-leipzig.de Zitat von "Alex.Durie" : Dear Lorenzo, Thank yo

Re: [QE-users] Relax Calculation anomalous result

://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillipp-Rosenthal-Strasse 31 04103 Leipzig Tel: +49 (0)341 97 36456 email: thomas.bru...@uni-leipzig.de

Re: [QE-users] Memory requirements of projwfc.x in k-resolved case

, i.e., memory problems for projwfc.x, try reducing the deltae Cheerio Thomas Brumme On 08/14/18 12:03, Thomas Brumme wrote: Dear all, I'm struggling to project the wave functions on atoms in the k-resolved case. The job always crashes because of the memory limit. The system itself is quite

[QE-users] Memory requirements of projwfc.x in k-resolved case

ll k points at once, i.e., would it help to reduce the number of k points? Regards Thomas -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillipp-Rosenthal-Strasse 31 04103 Leipzig Tel: +49 (0)341 97 36456 email: thomas.bru...

Re: [QE-users] dipole correction - "saggy" electrostatic potential?

ves me a flat vacuum potential is to use the M-P scheme but that only works for cubic systems. After reading about the implementation in VASP a bit I also think that is what they recommend. Best, Chris On Thu, Jun 28, 2018 at 7:04 PM, Dr. Thomas Brumme < thomas.bru...@uni-leipzig.de> wrote:

Re: [QE-users] dipole correction - "saggy" electrostatic potential?

. Best, Chris On Thu, Jun 28, 2018 at 7:04 PM, Dr. Thomas Brumme < thomas.bru...@uni-leipzig.de> wrote: Dear Chris, The potential shows the typical quadratic dependence on z since you're calculating a charged system - there is a homogeneous background charge since the 3D pbc system is ass

Re: [QE-users] dipole correction - "saggy" electrostatic potential?

t 10:39:24 -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillipp-Rosenthal-Strasse 31 04103 Leipzig Te

Re: [QE-users] Dipole correction: should there be a "dip" in the electrostatic potential?

esso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillipp-Rosenthal-Strasse 31 04103 Leipzig Tel: +49 (0)341 97 36456 email

Re: [QE-users] Bandstructure with HSE provides wrong eigenvalues

s you need to sort the eigenenergies more or less by hand - or maybe bands.x can help... Cheerio Thomas On 07.05.2018 09:18, Lorenzo Paulatto wrote: On 06/05/18 17:34, Dr. Thomas Brumme wrote: Paulatto and I cite his answer at the end of the mail - you can find it under the following link: I'm

Re: [QE-users] Bandstructure with HSE provides wrong eigenvalues

si.bands.in for the 2nd calculation ?? Thanks a lot, best Stefan -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillipp-Rosenthal-Strasse 31 04103 Leipzig Tel: +49 (0)341 97 36456 email: thom

Re: [QE-users] Plotband.x .ps output only display dot

gets a "weight" of 1 as there is no additional point. Regards Thomas Zitat von Manu Hegde <mhe...@uwaterloo.ca>: looks like K-point units, please double check it. Manu On Sun, Apr 29, 2018 at 1:58 PM, Dr. Thomas Brumme < thomas.bru...@uni-leipzig.de> wrote: Dear Erland

Re: [QE-users] Plotband.x .ps output only display dot

r I tried plotband it always display dot without any line (I attach the .ps output file). How do I fix this? For the K_POINTS, I specify G-X-W-K-G-L-U-W-L-K|U-X for FCC path. -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillip

Re: [QE-users] Error in routine ggen too many g-vectors

--- ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig U

Re: [QE-users] Dipole corrections (dipfield) and the position of the slab

=0.10. In the dipole example they located the atoms around z=0 of the cells and put the dipole close to the center of the cell. Muchas Gracias/Vielen Dank from Spain, Christoph On Fri, Apr 27, 2018 at 10:59 AM, Thomas Brumme <thomas.bru...@uni-leipzig.de <mailto:thomas.bru...@uni-leip

Re: [QE-users] Dipole corrections (dipfield) and the position of the slab

_ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry Leipzig University Phillipp-Rosenthal-Strasse 31 04103 Leipzig Tel: +49 (0)341 97 3

Re: [QE-users] Why does the difference between VASP and QE, even though they are BOMD theory

0.9.7489691799960. 0.0. 19.19160011 With best regards Venkataramana Imandi Postdoctoral fellow IIT Madras, India. -- Dr. rer. nat. Thomas Brumme Wilhelm-Ostwald-Institute for Physical and Theor

Re: [QE-users] phonon calculations on polar slabs - imaginary modes

al Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. rer. nat. T

Re: [QE-users] convergence problem

627922 1.01975766 7.88191684 S 1.76627922 -1.01975766 5.31808316 K_POINTS AUTOMATIC 12 12 4 0 0 0 On Tuesday, 6 March 2018 6:11 PM, Dr. Thomas Brumme <thomas.bru...@uni-leipzig.de> wrote: Dear Sohail, bilayer PdS2 becomes metallic and thus you need to change from occupa

Re: [QE-users] convergence problem

627922 1.01975766 7.88191684 S 1.76627922 -1.01975766 5.31808316 K_POINTS AUTOMATIC 12 12 4 0 0 0 On Tuesday, 6 March 2018 6:11 PM, Dr. Thomas Brumme <thomas.bru...@uni-leipzig.de> wrote: Dear Sohail, bilayer PdS2 becomes metallic and thus you need to change from occupa

Re: [QE-users] convergence problem

Dear Sohail, bilayer PdS2 becomes metallic and thus you need to change from occupations='fixed' to 'smearing'... See also: http://onlinelibrary.wiley.com/doi/10.1002/anie.201309280/full Regards Thomas Brumme Zitat von Sohail Ahmad <sohailphys...@yahoo.co.in>: I wish to apply el

  1   2   >