Re: [QE-users] Question rgd. q grid for HSE calculations

Dear Giuseppe, Thank you very much for your inputs in this regard. Best, Shivesh On Tue, Feb 2, 2021 at 1:42 AM Giuseppe Mattioli < giuseppe.matti...@ism.cnr.it> wrote: > > Dear Shivesh Sivakumar > I have used a 1x1x1 q grid together with HSE or B3LYP in the case of > innumer

Re: [QE-users] Question rgd. q grid for HSE calculations

Hello users, I was just wondering if anyone had any inputs on this: Using a 1x1x1 q grid for HSE calculations in the case of 'large non-metallic systems'. I would greatly appreciate any points or resources regarding this. Sincerely, Shivesh Sivakumar Graduate Teaching Assistant Materials Science

[QE-users] Question rgd. q grid for HSE calculations

on these points. Sincerely, Shivesh Sivakumar Graduate Teaching Assistant Materials Science and Engineering University of Washington-Seattle WA-98105 (206) 474-8174 ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users

Re: [QE-users] Running sub-routine v_of_rho

the help. Sincerely, Shivesh Sivakumar University of Washington-Seattle WA-98105 On Sat, Jan 23, 2021 at 1:09 AM Lorenzo Paulatto wrote: > Did you recompile le code after changing it? > > -- > Lorenzo Paulatto - Paris > On Jan 23 2021, at 7:27 am, Shivesh Sivakumar > wrote

Re: [QE-users] Running sub-routine v_of_rho

in the electrons.o object file which presumably gets executed? I'm not really sure how to reflect the changes in the fortran code to the executable, so that pw.x calls the updated file. Again, thank you very much for your help. Sincerely, Shivesh Sivakumar University of Washington-Seattle WA-98105 On Fri, Jan 22

Re: [QE-users] Running sub-routine v_of_rho

the variation of potential along different surfaces but this is not exactly what I am aiming for. I am looking to deconstruct the total energy from my DFT calculation into its different components, including exchange and correlation. Thanks again for your help. Sincerely, Shivesh Sivakumar University

[QE-users] Running sub-routine v_of_rho

GNU Fortran module file'. Would appreciate any inputs on this. Sincerely, Shivesh Sivakumar University of Washington-Seattle WA-98105 ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org ht

Re: [QE-users] Format of FFT grid for Potential

e: [QE-users] Format of FFT grid for Potential On Sat, Oct 10, 2020 at 5:52 AM Shivesh Sivakumar mailto:shiveshsivaku...@gmail.com>> wrote: For instance, my FFT grid has dimensions 40x54x180. If I understand correctly, this means: 1) The lattice constant along 'a' is divided into 40 poin

Re: [QE-users] Format of FFT grid for Potential (Shivesh Sivakumar)

Hello, I had previously taken a look at the pp.x documentation webpage, but couldn't find information about the format in which the FFT is printed. That is why I was wondering if my interpretation of it is correct. Best, Shivesh Sivakumar University of Washington Seattle WA-98105 On Sat, Oct 10

[QE-users] Format of FFT grid for Potential

be (0,1,0), (0.025,1,0) .. (1,1,0). Am I right in this regard? Any help would be much appreciated. Thanks, Shivesh Sivakumar University of Washington-Seattle WA-98105 ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users

[QE-users] Momentum matrix element with HSE

(with q-shifted grid). To summarize, is there any other way to calculate the dipole matrix element for my material with HSE? I would greatly appreciate any inputs and suggestions. Best, Shivesh Sivakumar University of Washington-Seattle WA-98105

Re: [QE-users] Error with pw2gw.x

Shivesh Sivakumar < shiveshsivaku...@gmail.com> wrote: > Thank you, Paolo! > > Best, > Shivesh > > On Mon, Jul 13, 2020 at 11:57 AM Paolo Giannozzi > wrote: > >> Which routine? pw2gw.x ? input documentation is here: >> PP/Doc/INPUT_pw2bgw.def >> >&g

Re: [QE-users] Error with pw2gw.x

Thank you, Paolo! Best, Shivesh On Mon, Jul 13, 2020 at 11:57 AM Paolo Giannozzi wrote: > Which routine? pw2gw.x ? input documentation is here: > PP/Doc/INPUT_pw2bgw.def > > Paolo > > On Mon, Jul 13, 2020 at 8:16 PM Shivesh Sivakumar < > shiveshsivaku...@gmail.com

Re: [QE-users] Error with pw2gw.x

ode that produces data for BerkeleyGW is pw2bgw.x, not pw2gw.x > > On Sun, Jul 12, 2020 at 11:29 PM Shivesh Sivakumar < > shiveshsivaku...@gmail.com> wrote: > >> Hello users, >> >> I posted this earlier regarding pw2gw.x and wasn't able to find a >> solution.

Re: [QE-users] Error with pw2gw.x

Sivakumar University of Washington-Seattle On Fri, Jul 10, 2020 at 6:37 PM Shivesh Sivakumar < shiveshsivaku...@gmail.com> wrote: > Hello all, > > I am trying to calculate the momentum matrix elements for my material with > HSE and HSE+U etc, which is not supported in QE. I already calcu

[QE-users] Error with pw2gw.x

first step i.e. the output 'plots' from my pp.x calculation? or should I copy paste the whole SCF directory that includes the .xml file and charge density data? Best, Shivesh Sivakumar University of Washington-Seattle ___ Quantum ESPRESSO is supported by MaX

Re: [QE-users] Ionization energy with HSE

e valence band > maximum is a much better estimate of IP than HOMO. > Best, > Michal > > On Wed, 8 Jul 2020 at 03:45, Shivesh Sivakumar > wrote: > >> Hello users, >> >> I was wondering whether the ionization energy calculated from a HSE >> calculation has an

[QE-users] Ionization energy with HSE

or insights would be very appreciated. Best, Shivesh Sivakumar University of Washington-Seattle WA-98105 ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https

[QE-users] HSE band structures

of the file after an scf calculation (with weights zero)? I am given to understand that the optimal way to approach is is to generate MLWFs but I was wondering if the above procedures serve as an alternative. Best, Shivesh Sivakumar University of Washington-Seattle Seattle, WA - 98105

Re: [QE-users] Momentum matrix element on PBE+U

lurii, Thanks very much for the response. I found the missing term thats responsible for the error on QE while calculating matrix elements for PBE+U. But how do I this back in to the calculation? Best, Shivesh Sivakumar On Thu, May 14, 2020 at 9:54 AM Timrov Iurii wrote: > Dear Lun

[QE-users] Momentum matrix element on PBE+U

? Best, Shivesh Sivakumar University of Washington Seattle-WA, 98105 ___ 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

[QE-users] Momentum matrix element in PBE+U

Hello users, Is there a way to calculate the momentum matrix element in PBE+U on QE? I encounter this error: 'Error in routine write_p_avg (1): write_p_avg not working with LDA+U'. Is there a way to circumvent this on Quantum Espresso? Best, Shivesh Sivakumar University of Washington Seattle-WA

Re: [QE-users] Different implementations of the Hubbard 'U' between QE and VASP

Shivesh Sivakumar wrote: > Nicola, > > Sorry to bring up the subject again but I still can't reconcile something. > I understand that 'U' is not universal and not completely portable between > different PPs. But what I find odd is the effect of 'U'. On QE (with NCPP), > 'U' seems to

Re: [QE-users] Different implementations of the Hubbard 'U' between QE and VASP

), 'U' seems to widen the band gap. This is what looked very strange. Best, Shivesh On Wed, May 6, 2020 at 10:22 AM Shivesh Sivakumar < shiveshsivaku...@gmail.com> wrote: > Nicola, > > Thank you very much for your valuable input. It definitely makes > everything more clear to me. &

Re: [QE-users] Different implementations of the Hubbard 'U' between QE and VASP

and for "B" > 7.74eV. > > Looking at the literature wouldn't help - especially (IMNSHO) because > almost noone has understood what the U is. > > nicola > > > > On 06/05/2020 18:25, Shivesh Sivakumar wrote: > > Timrov and Paolo,

Re: [QE-users] Different implementations of the Hubbard 'U' between QE and VASP

with another set of parameters). > > > Greetings, > > Iurii > > > -- > Dr. Iurii Timrov > Postdoctoral Researcher > STI - IMX - THEOS and NCCR - MARVEL > Swiss Federal Institute of Technology Lausanne (EPFL) > CH-1015 Lausanne, Switzerland > +41 21 69 34 881

[QE-users] Different implementations of the Hubbard 'U' between QE and VASP

is not totally appropriate for the forum but I just want to know if conceptually, there are some differences in implementation that I am missing out. Best, Shivesh Sivakumar University of Washington Seattle, WA-98105 ___ Quantum ESPRESSO is supported by MaX

[QE-users] Encountering errors when installing wannier90

solvable? And also, do I need to copy+paste the wannier folder (before configuring) directly inside the qe folder? Any help with troubleshooting this would be very appreciated. I apologise since the error is more related to programming rather than anything technical related to QE. Best, Shivesh

Re: [QE-users] Possibility of shifting energy for band structure plotting using HSE functional

Giuseppe, Thanks very much for your input. Best, Shivesh Sivakumar <https://www.avast.com/sig-email?utm_medium=email_source=link_campaign=sig-email_content=webmail_term=icon> Virus-free. www.avast.com <https://www.avast.com/sig-email?utm_medium=email_source=link_campaign=sig-emai

[QE-users] Possibility of shifting energy for band structure plotting using HSE functional

for the bandgap increase I determined from the HSE scf output? (Since HSE doesn't change the wavefunctions, and causes only a rigid shift?) Any insights would be much appreciated. Best, Shivesh Sivakumar ___ Quantum ESPRESSO is supported by MaX (www.max

[QE-users] QE calculation stops abruptly at same point with no error

have tried tweaking parameters but to no avail. I suspect it is not a memory problem since I have tried running the calculation on high memory cluster, but the problem persists. Any help would be much appreciated. Best, Shivesh Sivakumar University of Washington INPUT Description: Binary data

[QE-users] QE calculation stops abruptly at 'CG style diagonalization'

have tried tweaking parameters but to no avail. I suspect it is not a memory problem since I have tried running the calculation on high memory cluster. Any help would be much appreciated. Best, Shivesh Sivakumar OUTPUT Description: Binary data INPUT Description: Binary data