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

Dear Venkataramana, apart from the tips Pietro gave it is clear to me that you get differences between QE and VASP. You're not using the same XC functional. PW91 and PBE are not the same and as far as I remember they differ more for stuff like surfaces or "reaction" barriers... Just search for pa

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

Dear Erland (?) In the last line of your Cu.bands.in it should be "0 0 0 1" as there is no additional point, but I don't know if this is the origin of your problem. If not, we need more information, e.g., the version you're using, maybe part of the output (especially with respect to the point abo

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 : 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 (?) In the last line of

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

Dear Stefan, you can't calculate the band structure using a self-consistent calculation. This would mean that you search for the ground-state density (scf) whilst your integrations in k-space are done on a very sparse grid... On the other hand you can't calculate the band structure for hybrid fun

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

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 assumed to be neutral. This has nothing to do with the dipole correction. Depending on what you want to do

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

nk 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: Dear Chris, The potential shows the typical quadratic dependence on z since you're calculating a charged system - there is a homogeneous background ch

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

utput (attached) wrong. One way that gives 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 < th

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

Dear Alex, if your is non-periodic in one direction (with the vacuum and the artificial dip due to the field and dipole correction) there is no reason to put k-points in this direction - you just increase the computation time to get bands with no dispersion at all in this direction. At least I th

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

Dear Asad, about the order I'm not sure, but with SOC you cannot think of px or py or dxy anymore. For more details, see e.g. this paper: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.71.115106 working through the math you'll see that every, e.g., d-state can and will couple to a

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

Dear Lucas, please have a look at the input description for the k-points list and then look at your input for the bands calculation. I guess the code assumes 0 lines for the bands as the first number in the first line is a "0". If you want a path along (G M K G) you should have something like: K

Re: [QE-users] dipfield

Both methods should give the same result - they did at least when I tried. But you can't calculate phonons with dipole correction so if you want those start with assume_isolated = '2D' But read all infos given in input_pw and the related papers - it helps to understand how to setup the system

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 electri

Re: [QE-users] QE_2_BoltzTrap

Dear Mohammad, first of all: if you have problems/questions regarding BoltzTraP it might be a good idea to ask the authors or in their google users group. See also the web page of the new BoltzTraP2 program: https://www.imc.tuwien.ac.at/index.php?id=21094 For the specific question using BoltzTr

Re: [QE-users] Convergence in Hexagonal Systems

Dear Anuja Chanana, I don't think it is the pseudo which gives problems in one case and none in the other. Looking at the structure I guess that you want to simulate an isolated layer in the hexagonal system, don't you? Otherwise it would make no sense to have a vacuum of 6 Angstrom. But then,

Re: [QE-users] Convergence in Hexagonal Systems

Please, always 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 difficul

Re: [QE-users] fft order too large

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 is a large system, but on the other hand I alread

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.

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

Dear Ankit, this discussion might help: https://www.mail-archive.com/users@lists.quantum-espresso.org/msg33771.html Regards Thomas Zitat von Ankit Jain : Dear users, I have been trying to collect and merge .dvscf files from a grid example of ph.x and combine these files into a single fi

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

Dear Julien, Maybe it's because your cell vectors 1 and 2 are pointing slightly in the z direction? I don't know but I think this could be a problem. If it is just a rotation of the whole cell you could try rotating it back... Otherwise search the code for the message and look when it is trigger

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 doping

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

we do 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

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

Dear Hussain, Remember that the Fermi surface of a 3D bulk material is a 2D surface in 3D space (kx, ky, kz). Thus, the Fermi surface of a 2D system is an 1D line/curve on a 2D plane (kx, ky). The bxsf file format only works nicely for 3D systems. You can however trick a little bit. Instead of sp

Re: [Pw_forum] vc-relax & cell_dofree

Well, it should work and do exactly what it says but it won't respect the hexagonal symmetry which might be problematic if you want to enforce it. What do you mean with "not appropriate"? You could also relax the in-plane constant by hand and in this way keep the hexagonal symmetry - just mak

Re: [Pw_forum] Big Bugs in PDOS calculations for Quantum Espresso5.1

Dear Jibiao, 1. You didn't tell us what you want to do and just claimed that QE is wrong for a molecule. 2. You wrote "[...] results from QE 5.1 are completely wrong [...] results from QE 6.1 is also unsatisfying; the 2pz states should not be populated at a deep level below -28 eV? " 3. I to

Re: [Pw_forum] Unit cell for TMDs

Dear Gautam, here is a link: http://lmgtfy.com/?q=crystal+structure+TMDs or if you don't have access to Google you can also use: http://lmgtfy.com/?s=b&q=Crystal+structure+TMDs Regards Thomas Zitat von Gautam Gaddemane : > Hello All, > I am new to Quantum Espresso and in general to DFT and

Re: [Pw_forum] pdos of MoS2

Dear B. S. Bushan, the pDOS is created via projection of the eigenfunctions on the atomic orbitals given in the pseudopotential as those states are included in the calculation. You're using pseudos with semicore states. Thus, for, e.g., Mo there are the 4s 4p 4d 5s 5p states. If you look at

Re: [Pw_forum] Problem in SCF convergence

Dear Bibhas, reducing the mixing_beta helps with the convergence - I reduced it to 0.3 and the optimization is running for at least 5 steps... However, at a certain point this could happen again (convergence problems) due to charge "jumping" back and forth between atoms - try reducing mixi

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 : I wish to apply electric field in Z direction to bilayer

Re: [QE-users] convergence problem

TIONS  angstrom Pd    0.    0.    0. S 1.76627922    1.01975766    1.28191684 S 1.76627922   -1.01975766   -1.28191684 Pd    0.    0.    6.6000 S 1.76627922    1.01975766    7.88191684 S     1.76627922   -1.01975766    5.31808316 K_POINTS AU

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

Dear Pascal, If the non-SOC calculation converged, try to replace the pseudos one by one with the relativistic ones - I know for example that the relativistic tungsten potential of the PS library had (has?) some problems. You could have the same problem. If it is a specific pseudo we can

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

es and different 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 7:03:2

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

Dear Chris, within the Tersoff-Hamann approximation the STM image is proportional to the integral of the local density of states integrated from the Fermi energy till the bias voltage: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.31.805 As far as I remember, the method implemented in