Re: [QE-users] DFT + Hubbard error with ccECP pseudopotentials in QE 7.1 and 7.2

Dear Anirudh Adavi, See section "Pseudopotentials" in q-e/Doc/Hubbard_input.pdf. You need to add labels of the wavefunctions in the pseudopotential file (e.g. label = "3d"). This is needed for the DFT+U code to work by knowing what is the Hubbard manifold. Otherwise, you can try older version

[QE-users] problems optimizing 2d material with option "assume_isolated = '2D' " . ¿ possible bug?

Dear QE Developers Note: I apologize for repeating the message. In the previous one the subject was incomplete. I am performing a geometric optimization (vc-relax) for a 2D material, using the option "assume_isolated = '2D' " and "cell_dofree ="2Dxy" " , and I noticed that the forces do not con

[QE-users] problems optimizing 2d material with option . ¿ possible bug?

Dear QE Developers I am performing a geometric optimization (vc-relax) for a 2D material, using the option "assume_isolated = '2D' " and "cell_dofree ="2Dxy" " , and I noticed that the forces do not converge, after 19 steps the forces have not changed at all, which is unusual: Tot

Re: [QE-users] SCF Calculation Issue with PBE0 Functional

Hi Kazume, thanks for the suggestion. I tried with an older version but gave the same error. However, I solved it by changing the "exxdiv_treatment" to 'vcut_spherical' and it converged. Rameswar On Mon, Jul 24, 2023 at 12:50 AM Kazume NISHIDATE wrote: > > Dear Rameswar Bhattacharjee, > > > thes

[QE-users] DFT + Hubbard error with ccECP pseudopotentials in QE 7.1 and 7.2

Hello, I am attempting to run some SCF calculations with QE on transition metal oxide systems to generate orbitals for subsequent QMC. As such, I have been using the ccECP and ccECP-soft pseudopotentials from https://pseudopotentiallibrary.org/. However, adding a U correction to either the Mn-3

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

Hi Paolo, Thank you for your answer’ Bands.x had caught my eye before but I did not notice how to make it output transition dipole moments. How would one compute those? Meanwhile I managed to indeed get hdf5 output. That’s great! If there is a native way to obtain the values I want it’s prefer

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

I think code "bands.x" can compute dipole matrix elements. About direct access to wavefunctions: the default fortran binary format is basically unreadable except via the routines of QE. One may optionally write hdf5 files that are much easier to read with external utilities, though. Paolo O

[QE-users] Fwd: Missing d orbital in projected band structure of CaC6

Forwarded Message Subject: Re: [QE-users] Missing d orbital in projected band structure of CaC6 Date: Tue, 25 Jul 2023 10:15:26 +0200 From: Lorenzo Paulatto Organization: CNRS To: Bruce Wang Hello Bruce. You can see in hte input file (which is at the beginn

Re: [QE-users] Missing d orbital in projected band structure of CaC6

The "3d-1" field in 'config' means - in the rather questionable logic of the atomic code - that the 3d orbitals are not bound. In fact the pseudization energies for 3d have non-zero values (fourth column below): 3D 3 2 0.00 0.05 1.20 1.70 0.0 3D 3 2 0.00 1.00 1.20 1.70 0.0 The 3d s

Re: [QE-users] Missing d orbital in projected band structure of CaC6

Dear Giovanni I've found this one into the psl-1.0.0 library. cat > Ca.$fct-spn-rrkjus_psl.1.0.0.in << EOF &input title='Ca', zed=20., rel=$nrel, config='[Ar] 4s2 4p0 3d-1', iswitch=3, dft='$gfun' / &inputp lpaw=.false., pseudotype=3, file_pseudopw='Ca.$fct-spn-rrk

Re: [QE-users] Missing d orbital in projected band structure of CaC6

Dear Bruce, if I'm not wrong you're using this pseudopotential: http://pseudopotentials.quantum-espresso.org/upf_files/Ca.pbe-spn-rrkjus_psl.1.0.0.UPF If you look inside you see that it has been generate with this valence configuration: nl pn l occ RcutRcut US E pseu 3S

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

Hi all, New QE users here. I’ve used QE so far to compute band structures for crystals. I am however very much interested in calculating the dipole matrix elements for said crystals. Does QE have a module that allows one to do this? If so, how would that work? Moreover, I have read that it i

Re: [QE-users] Missing d orbital in projected band structure of CaC6

Dear Bruce (please sign always your posts to this forum with full name and affiliation, we appreciate it) You should add many more details (code version, list of simulations, input and relevant parts of output, ...). From your post it is impossible to understand what you have exactly done

[QE-users] Missing d orbital in projected band structure of CaC6

Dear QE users and developers, I am currently working on calculating the projected band structure of CaC6 using quantum espresso with GGA+UItrasoft pseudopotential (Ca.pbe-spn-rrkjus_psl.1.0.0.UPF). However, I have encountered an issue with obtaining the 3d orbital wavefunctions for Calcium. I

Re: [QE-users] pw.x malloc failed

With all due respect, it seems to me that trying to identify the mistakes, once you know that there are some/several, would be a sign of respect to those who spend lots of time helping others and to keep the project running. For free. Every minute spent addressing questions that could have not b

Re: [QE-users] pw.x malloc failed

Hi Paolo, Thank you for your response. If you say where is bad syntax, I can correct it and try to run. Best regards, On 7/24/23 18:23, Paolo Giannozzi wrote: The input data you report contain several cases of bad syntax. Please provide an input file with correct syntax, the output file and