Re: [QE-users] QE as a library

need quite a bit of initialization to work. It depends a lot upon what you want to achieve and which level of granularity in calling QE routines you need, or desire Paolo -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype

Re: [QE-users] [SPAM] nscf calculation error

niv. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216   Sincerely,   Kuznetsov Maksim,   Masters student,   Kazan Federal University. -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upm

Re: [QE-users] open_grid.x with ibrav =4 error

list of k-points printed from open_grid.x verbatim into the input of wannier90, and only afterward run "wannier90.x -pp" ? hth -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.up

Re: [QE-users] Convergence not achieved in 'relax' calculation

_ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://w

Re: [QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)

(www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - h

Re: [QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)

Dear Anadani, Check the cell_dynamics input variable and related. Kind regards. On March 16, 2024 10:51:01 AM GMT+01:00, Jayraj Anadani wrote: >Hello QE community, >I am performing an AIMD simulation of metallic alloys and

Re: [QE-users] Ayuda con calulos de ZPL, usando DeltaSCF

ic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 &a

Re: [QE-users] changing cell size 1x1 to 3x3 does not provide same DOS & BS

ttps://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252

Re: [QE-users] Different results for charged cluster in PHonon 5.1 and 7.2

-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Pari

Re: [QE-users] Phonon calculation does not converge

-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Pari

Re: [QE-users] Requested some guidelines in First-principles molecular dynamics

will be the input of Quantum Espresso pw.x etc ( I mean normally how do we calculate dielectric constant in QE). Can I use  it ( https://anharmonic.github.io/thermal2/#d3_r2qx-code) for the same purpose? Best Hasan On Wed, Jan 10, 2024 at 3:13 PM Lorenzo Paulatto wrote: I would guess that you

Re: [QE-users] Requested some guidelines in First-principles molecular dynamics

y and band structure change. how many k-points do you need to have a discernible Fermi surface at the to of valence band, etc. hth Best Md Jahid On Thu, Jan 11, 2024 at 2:36 PM Lorenzo Paulatto wrote: On 11/01/2024 20:06, Md. Jahid Hasan Sagor wrote: Hi Dr. Paulatto, Thank y

Re: [QE-users] Requested some guidelines in First-principles molecular dynamics

/Doc/man_eps.pdf). I would say, start with just epsilon as a function of the volume, test convergence and see if you can afford it,. kind regards Thanks Md Jahid Hasan On Thu, Jan 11, 2024 at 9:19 AM Lorenzo Paulatto wrote: Hello Jahid, I have read the article very quickly, but I

Re: [QE-users] Requested some guidelines in First-principles molecular dynamics

calculate dielectric constant in QE). Can I use  it ( https://anharmonic.github.io/thermal2/#d3_r2qx-code) for the same purpose? Best Hasan On Wed, Jan 10, 2024 at 3:13 PM Lorenzo Paulatto wrote: I would guess that you calculate the static dielectric constant at the temperat

Re: [QE-users] Requested some guidelines in First-principles molecular dynamics

supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~pau

Re: [QE-users] Calculating Dielectric Constant

.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu

Re: [QE-users] Disk space problem: are there ways to instruct QE to NOT print wavefunctions file?

m ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upm

Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?

(and correspond to Gamma) the other would not be (and correspond to a zone-border q-point). hth Best Regards, HY Lu 在 2023年11月15日 星期三 下午03:56:04 [GMT+8]， Lorenzo Paulatto 寫道： ___ The Quantum ESPRESSO community stands by the Ukrainian

Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?

On 15/11/2023 08:45, ludwigboltzmann.s...@nycu.edu.tw wrote:  Hope this will give you an idea why such*symmetry reduced* supercell calculation is being carried out. The idea is "symmetry reduced". I.e. DFPT allows you to simulate a monochromatic perturbation of any periodicity with a unit

Re: [QE-users] ph.x Not writing all the dynamical matrices files

*From:* users on behalf of Lorenzo Paulatto *Sent:* Tuesday, October 31, 2023 6:10 AM *To:* users@lists.quantum-espresso.org *Subject:* Re: [QE-users] ph.x Not writing all the dynamical matrices files Dear Eesha, you should

Re: [QE-users] ph.x Not writing all the dynamical matrices files

is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upm

Re: [QE-users] about making two core hole pseudopotentials

cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorb

Re: [QE-users] REGARDING ERROR IN HSE CALCULATION

___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www

Re: [QE-users] Error in Hubbard calculations

peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université p

[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

Re: [QE-users] Quantum Espresso v7.2 installation

/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05___

Re: [QE-users] R: Assistance with the Installation of Quantum Espresso on Ubuntu

On 05/07/2023 12:19, Pietro Davide Delugas wrote: And then compile everything with make all I would just start with make pw pp "all" takes a lot of time and compiles a lot of stuff that is quite specialized, and you will probably not need to begin with. cheers -- D

Re: [QE-users] A question on the volume_factor flag in d3_tk.x

you *From:* users on behalf of Lorenzo Paulatto *Sent:* Thursday, June 15, 2023 5:02 PM *To:* Quantum ESPRESSO users Forum *Subject:* Re: [QE-users] A question on the volume_factor flag in d3_tk.x Hello Elio, The problem is that tk is given for bulk per unit of volume. When you do a

Re: [QE-users] A question on the volume_factor flag in d3_tk.x

Hello Elio, The problem is that tk is given for bulk per unit of volume. When you do a 2D material in plane waves, you need to put a lot of vacuum. The volume factor is used to make the value independent on the amount of vacuum. It can is the ratio of the bulk uni cell to the 2d unit cell, or

Re: [QE-users] [D3q-discuss] Error executing d3_q2r.x

> > > Thank you for your help > > Regards > ---- > *From:* Lorenzo Paulatto > *Sent:* Friday, June 9, 2023 5:09 AM > *To:* d3q-disc...@lists.sourceforge.net > *Subject:* Re: [D3q-discuss] Error executing d3_q2r.x > > Hello Elio, > > I copy-p

Re: [QE-users] [SPAM] Calculation of static dielectric tensor

The static dielectric matrix is computed by the phonon (ph.x) code, with option epsil=.true., you can set trans=.false. if you want to avoid computing also the phonons. The epsil.x code computes the dynamical dielectric matrix (with a sum over empty states if I remember correctly). It should

Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented

p.s. to convert from 1/bohr² to 1/Ų you just have to multiply by (1/0.529...)² On 5/12/23 10:05, Lorenzo Paulatto wrote: On 5/11/23 22:33, Karkee, Rijan wrote: Hi Lorenzo, I saw your tutorial and input files. So it produces Raman tensor for each displaced atom so if there are 10 atoms

Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented

*From:* users on behalf of Lorenzo Paulatto *Sent:* Thursday, May 11, 2023 12:55:32 PM *To:* users@lists.quantum-espresso.org *Subject:* Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented On 11/05/2023 17:28, Lorenzo Bastonero wrote: Dear Rijan

Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented

upported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/

Re: [QE-users] [Spam:]Re: About the calculation of dielectric function by using QE package

on amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Un

Re: [QE-users] Phonon calculations

Yes. If you still have the dynamical matrix files, just make a copy of them, then open the first one with a text editor, there is a line with a single T in it. Change it to an F. Then remove the following few lines which contain the static dielectric matrix and effective charges. Save the file

Re: [QE-users] Problem installing QE in Windows 11 using Kali Linux

Kali linux is a distribution specialized for network penetration testing, I highly doubt that it is suitable for compiling scientific code. Granted that all distributions are the same after you have installed the right package, I would recommend you start from a general purpose one. Kind

Re: [QE-users] Compilation Issue

...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 p

Re: [QE-users] users Digest, Vol 187, Issue 14(unsubscribe)

attraction in DFT+U (Mpayami) >>2. invalid lattice parameters error (Mr. Sheharyar Pervez RA FES) >>3. Re: invalid lattice parameters error (Lorenzo Paulatto) >>4. Re: invalid lattice parameters error (Mr. Sheharyar Pervez RA FES) >>5. cell_dofree (

Re: [QE-users] [SPAM] How to deal with a mode of phonon spectrum that cannot converge

cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorb

Re: [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)

Again, to be checked, but I believe that just chaning Zval you can also use it as a Cooulomb pseudo for heavier atoms, e.g. the second row from Li onwards, that can be useful to do all-electron tests with QE (mind you, for second row you easily need 1000 Ry of ecutrho). Any comments on this

Re: [QE-users] [SPAM] To calculate dielectric constant

is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paul

Re: [QE-users] I'm confused about how to use PBE0

...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 p

Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature?

y MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmoni

Re: [QE-users] Electronic band structure calculation for each q in ph.x

The phonon code needs the wave functions at each k+q point. Kind regards On February 27, 2023 7:45:25 a.m. GMT+01:00, KRISHNENDU MUKHERJEE wrote: > > > > >Dear pw-user, > > > > >I note that during ph.x calculation, electronic band structure is calculated >for each q. Can you please let me

Re: [QE-users] cell_dofree

"volume" It's written quite explicitly in input_pw.txt On February 16, 2023 7:48:54 a.m. GMT+01:00, Mpayami via users wrote: >In other words, I would like to do a general (not cubic ibrav=1) vc-relax, >with the constraint of keeping the space group. Just scale the axes uniformly. > >Mahmoud >

Re: [QE-users] invalid lattice parameters error

___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz

Re: [QE-users] bad line in namelist & control: "/"

mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.git

Re: [QE-users] How to determine the ei(i) and x0(i)

ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upm

Re: [QE-users] users Digest, Vol 186, Issue 28

On 31/01/2023 13:49, SPPU/05097P/2021 OYOMO BILL C wrote: In my case the ph.x executable only produces 4 dynamical matrix files instead of 8 dynamical matrix files as expected since I am using 2x2x2 qpoints. That is true. 4 files contain 8 q-point kind regards -- Dr. Lorenzo Paulatto IdR

Re: [QE-users] How to grnrrate complete q-points from the reduced number of q-points by ph.x executable

/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05___ The Qua

Re: [QE-users] "d3q" with QE7.1__d3_qq2rr.x error

offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espr

Re: [QE-users] 回复： error in raman spectrum calculation with SOC

cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Univ

Re: [QE-users] error in raman spectrum calculation with SOC

ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upm

Re: [QE-users] No IR vibrational peak

ntum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussi

Re: [QE-users] Is it possible to use different input_dft for different types of atoms

or atom 2? I did test this before ! Abdesalem Houari On Thursday, 17 November 2022 at 02:08:17 pm GMT+1, Lorenzo Paulatto wrote: No, this would make no sense. The density functional is applied to the total charge density, no to the atoms. regards On 17/11/2022 13:56, Jibiao Li wrote

Re: [QE-users] Is it possible to use different input_dft for different types of atoms

SO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.

Re: [QE-users] Compile QE 6.8

https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Pari

Re: [QE-users] energy increase in nvt aimd simulation

___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz

Re: [QE-users] oscillations in G(V) diagram

y's Topics:     1. oscillations in G(V) diagrams (Jakob Kraus)     2. Re: oscillations in G(V) diagrams (Lorenzo Bastonero)     3. Re: oscillations in G(V) diagrams (Lorenzo Paulatto) -- Message: 1 Date: Fri, 4 Nov 2022 09:2

Re: [QE-users] oscillations in G(V) diagrams

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

Re: [QE-users] error with virtual_v2.x

-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Pari

Re: [QE-users] open_grid for epsilon.x

-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Pari

Re: [QE-users] K-points, smearing and hybrid functionals in metals.

ers -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05___ The Qu

Re: [QE-users] q2r with qplot

://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Pari

Re: [QE-users] error of band-structure calculations with tpiba_c

c cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu <http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users __

Re: [QE-users] sternheimer_kernel: root not converged in phonon calculations

rnel: root not converged, thresh <  7.790E+14      kpoint  13 sternheimer_kernel: root not converged, thresh <  3.059E+10      kpoint  14 sternheimer_kernel: root not converged, thresh <  1.581E+18      kpoint  21 sternheimer_kernel: root not converged, thresh <  3.527E+19 … <<<&

Re: [QE-users] Can QE project selected electronic states of selected atoms into the k-space?

on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Can QE project selected electronic states of selected atoms into the k-space?

eful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CN

Re: [QE-users] Can QE project selected electronic states of selected atoms into the k-space?

cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 759

Re: [QE-users] sternheimer_kernel: root not converged in phonon calculations

listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/

Re: [QE-users] [SPAM] Sharp peaks at the band structure calculated with hybrid functional using the "fake" procedure

and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS U

Re: [QE-users] Medium-entropy materials

mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24

Re: [QE-users] problem of plottiing band structure based on hybrid HSE functional

___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / s

Re: [QE-users] Double x-coordinate in bands.x output

eration amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone:

Re: [QE-users] MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 103.

...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jus

Re: [QE-users] Tc calculation in QE

/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05___

Re: [QE-users] Fermi energy and position of dirac point in 2D electronic band structure

ESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/

Re: [QE-users] lattice parameters using ev.x

If you specify "noncubic" on the second step you can just provide the volume. kind regards -- Lorenzo Paulatto - Paris On Apr 4 2022, at 4:21 pm, Pooja Vyas wrote: > Dear users, > > As an input for ev.x, I've provided E-V data for tetragonal bct. In its > output I ob

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

0.00 magnetization/charge: -0.09 0.00 0.00 polar coord.: r, theta, phi [deg] : 0.86 90.00 180.00 == -- Lorenzo Paulatto - Paris On Mar 30 2022, at 4:09 am, Luiz Gustavo Davanse da Silveira via

Re: [QE-users] IR calculation for oriented single crystal

matrix of atom "na" and z(3nat, 3nat) is the matrix of phonon polarizations. Otherwise, you can have z printed by dynmat by setting the variable fileig = 'file_name.txt' and then do the calculation in some other way. hth Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Un

Re: [QE-users] on VCA for use in d3q calculation

Yes, but use your discretion and judgement in interpreting the results. regards -- Lorenzo Paulatto - Paris On Mar 9 2022, at 12:15 am, kenneth senados wrote: > Dear Sir Lorenzo, > > Thank you. > > So basically, the correct way to tackle my problem is > > 1. Do VCA for exa

Re: [QE-users] on VCA for use in d3q calculation

s say your material is GaAs_(0.9)Sb_(0.1) ISOTOPES Ga natural As isotopes 2 74.922 0.9 121.76 0.1 Masses are in Dalton units (mass of C^12 = 12) -- Lorenzo Paulatto - Paris On Mar 8 2022, at 5:49 pm, kenneth senados wrote: > Dear qe and d3q experts, > > I have a clarification with the d3q for t

Re: [QE-users] banduppy for band unfolding

They were most likely done by hand. You can do these paths in a few minutes with any scripting program, I personally use gnu/octave, but anything that can do iteration, sum and multiplication will do, if operated with a brain, even MS excel. -- Lorenzo Paulatto - Paris On Mar 2 2022, at 6:04

Re: [QE-users] Fortran runtime error: Disk quota exceeded

Dear Tarek, This is not a quantum espresso error. Ask your system administrators to increase your disk quota, or if there is a larger disk that you can use for storing temporary data. Hth -- Lorenzo Paulatto On Sat, Feb 26, 2022, 03:21 Tarek Hammad wrote: > Dear QE team and users > &

Re: [QE-users] users Digest, Vol 175, Issue 20

Tighter converge threshold, probably more k-points for a metal (you must test it yourself, asking random people on the internet is not always ideal), but more importantly, read my previous answer. Regards -- Lorenzo Paulatto On Sun, Feb 20, 2022, 20:53 Naharin Jannath wrote: > Hello Sa

Re: [QE-users] Why is my VC-RELAX not showing converged result?

starting with the final cell and you should get a perfect result. hth -- Lorenzo Paulatto - Paris On Feb 19 2022, at 5:58 pm, Naharin Jannath wrote: > I ran the VC-RELAX for simple niobium until I get a converged value. But at > the bottom of the output, the cell parameter stops changing

Re: [QE-users] Probable bug in additional_kpoints.f90 subroutine

Download these two files and replace those in QE7 and recompile: https://gitlab.com/QEF/q-e/-/raw/develop/Modules/additional_kpoints.f90?inline=false https://gitlab.com/QEF/q-e/-/raw/develop/PP/src/plotband.f90?inline=false let me know if it does not compile cheers Dr. Lorenzo Paulatto IdR

Re: [QE-users] Probable bug in additional_kpoints.f90 subroutine

Thank you Prasenjit, I tested it and it seems correct. I also fixeda couple of bugs in plotbands. Do you want to do a pull request yourself for the file ? (In that case I'ld ask you to remove the debug lines) or should I take care to do it? thank you again Dr. Lorenzo Paulatto IdR @ IMPMC

Re: [QE-users] wrong total_weight error

Hello Mohamed, probably some problem with atoms being close to but not exactly at high symmetry positions. Its hard to say anything as you do not provide any detail. kind regards -- Lorenzo Paulatto - Paris On Feb 13 2022, at 10:48 am, Mohamed Ahmed Abd-Elati wrote: > Dear all >

Re: [QE-users] Phonon SCF does not converge with semicore pseudopotentials

Did you check the electronic bands structure? Is it actually an insulator, as you are treating it? hth Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ (https://link.getmailspring.com/

Re: [QE-users] Ce Pseudopotential (PAW) that contain 4f valence state

If I remember correctly, you can find this kind of pseudopotential in the PAW_HIGH set of the pslibrary https://github.com/dalcorso/pslibrary Again, if I remember correctly, it takes more that 100 Ry to converge it, despite being PAW, but it works very well -- Lorenzo Paulatto On Sun, Feb 6

Re: [QE-users] k point symmetry and open_grid.x error

ell. Rewriting all the machinery (with all the special cases: spin, noncolinear, parallelism, etc. ) would take a lot of time.. -- Lorenzo Paulatto On Sat, Feb 5, 2022, 22:28 Zeeshan Ahmad wrote: > Hi, > > The open_grid.x code with automatic grid of k points in the scf input file > pr

Re: [QE-users] Changing masses of a dynamical matrix

The coefficients in the dynamical matrix file, or in the force constant file, are not divided by 1/sqrt(M). You can change the masses in the file directly (in electron mass units) or use the amass(...) option of q2r/matdyn hth -- Lorenzo Paulatto - Paris On Feb 3 2022, at 8:40 pm, Antoine Jay

Re: [QE-users] Crystal structure changes while doing vc-relax calculation.

= 8 celldm( 1) = 19.820415000 celldm( 2) = 0.5 celldm( 3) = 1.084549393 at1 19.820415 0.00 0.00 at2 0.00 9.910207 0.00 at3 0.00 0.00 21.496219 ... Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paula

Re: [QE-users] Does QE contain any OpenMP optimization ?

Most of the computationally expensive parts of QE have been progressively extracted from the code in the form of "libraries", which are parallelized both with MPI and openmp and mostly support GPU. Please have a look at this paper: https://arxiv.org/abs/2104.10502 kind regards

Re: [QE-users] new qe superfeatures

that there is no bug. hth -- Lorenzo Paulatto - Paris On Jan 26 2022, at 6:17 pm, Aleksandra Oranskaia wrote: > Can please somebody explain how "additional k points" work? For example, for > 2 2 2 in nqx, 6 6 6 in dft and additional points in crystal_b: > 3 > 0.0 0.0 0.0 20 > 0.5 0.0 0.0

Re: [QE-users] new qe superfeatures

I have received it. I have the impression when pw.x add the k+q points, or when simmetry is applied, the order of k-points is not what the example expects, but the information is there. I do not have time to work on this issue before a few days. htht -- Lorenzo Paulatto - Paris On Jan 23 2022

Re: [QE-users] Choice of awin for average.x calculations

the differences, which applies to my case hth -- Lorenzo Paulatto - Paris On Jan 21 2022, at 4:02 pm, Anson Thomas wrote: > Dear QE Users, > > I have a general (and maybe naive) question to ask. What value should we > choose for awin for average.x calculations? > Any insight

Re: [QE-users] new qe superfeatures

Here I am, what's the problem? -- Lorenzo Paulatto On Tue, Jan 18, 2022, 19:07 Aleksandra Oranskaia < aleksandra.oransk...@kaust.edu.sa> wrote: > Yep it is a bug (i asked smart people to run the example). > > In reference folder the address for the pseudos was: > /home/paulat

  1   2   3   4   5   6   7   8   9   10   >