Re: [QE-users] Where can I get the QE-7.0 instalation package while the QE website is not working?

To:* Quantum ESPRESSO users Forum > *Subject:* Re: [QE-users] Where can I get the QE-7.0 instalation package > while the QE website is not working? > > There is a temporary problem on the web site > > Paolo > > On 1/18/24 10:42, Piotr Szkudlarek wrote: > > > >

[QE-users] Where can I get the QE-7.0 instalation package while the QE website is not working?

Dear Community, I want to ask you where I can find the QE 7.0 installation package. At the moment, when I am trying to download it, I see that the QE website has problems with the database. Is there any alternative way to get that package? Greetings, Piotr Szkudlarek

[QE-users] Problem while running QE

/scient ific/qe-7.2/bin/pw.x -i relax.in > relax.out Am I right in assuming that the new installation could have removed some packages? Thanks in advance, Piotr Szkudlarek ___ The Quantum ESPRESSO community stands by the Ukrain

[QE-users] How to run QE on limited number of processsors of a single node?

command: mpirun -c 8 /scientific/qe-7.2/bin/pw.x -i scf.in > scf.out& it crushes. Is there anything I am doing wrong? Yours sincerely, Piotr Szkudlarek Centre of New Technologies University of Warsaw ___ The Quantum ESPRESSO community stands by the Uk

[QE-users] Problems while calculating electron - phonon coupling

Dear community, I have a problem during the phonon calculations. After completing the vibration parts, the program fails to calculate the electron - phonon coupling constants. It happens even if I give it an additional 10 hours for this task. What might be the reason? Yours faithfully, Piotr

Re: [QE-users] R: R: Reading displacements from the matdyn.modes file

Dear Pietro, to create the displaced geometries, I added the 1st, 3rd and 5th number in the matrix divided by x, y and z cell sizes and then multiplied by an arbitral scaling factor (in my case - 0.1)). Is that a proper way to create the displaced geometry? Yours sincerely., Piotr Szkudlarek śr

Re: [QE-users] R: Reading displacements from the matdyn.modes file

Dear Pietro, Thank you very much for your answer. I have another question: are those numbers in Angstrom or what units? Regards, Piotr Szkudlarek pon., 23 sty 2023 o 11:28 Pietro Davide Delugas napisał(a): > Hello Piotr > The displacements' components are complex numbers; thus,

[QE-users] Reading displacements from the matdyn.modes file

Dear QE community, I would like to ask what is the meaning of 6 floats in matdyn.modes file. I can imagine that 3 of them show the coordinates of the displacements, but what are the other three? Also, which of them are the ones telling about the coordinates of the displacement? Best, Piotr

[QE-users] Is it possible to "resurect" wrongly interupted phonon calculations?

of using these file to continue the phonon calculations? Yours sincerely, Piotr Szkudlarek ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on

Re: [QE-users] A question about the use of lambda.x

Thank you very much for your help! Regards, Piotr Szkudlarek pon., 18 lip 2022 o 14:04 Paolo Giannozzi napisał(a): > On 7/18/22 13:20, Piotr Szkudlarek wrote: > > > It is worth noting that my system has 40 atoms. Can that be the reason > > for "too many modes" error

Re: [QE-users] A question about the use of lambda.x

It is worth noting that my system has 40 atoms. Can that be the reason for "too many modes" error? niedz., 17 lip 2022 o 21:28 Piotr Szkudlarek napisał(a): > Dear QE users, > I am trying to calculate the critical temperature of my system. However, > when I try to compute it u

[QE-users] A question about the use of lambda.x

Dear QE users, I am trying to calculate the critical temperature of my system. However, when I try to compute it using lambda.x, I am getting an error saying "wrong # or too many modes". Do you have any idea that could be the source of my problem? Your faithfully, Piotr

[QE-users] Empy file 'matdyn2'

When I did it again, it started phonon calculations from the beginning. Have any of you ever had similar problem? What might be the reason? Yours faithfully, Piotr Szkudlarek ___ The Quantum ESPRESSO community stands by the Ukrainian people and exp

[QE-users] Critical temperature calculations in Quantum Espresso 7.0

point grid". However, la2F is not implemented in the new code. What is the solution to this problem? Regards, Piotr Szkudlarek, University of Warsaw ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concer

[QE-users] K points weights in Tc calculations

Dear Quantum Espresso Users and Developers, I am wondering how could I obtain specific k points weights needed for critical temperature calculation. Where could I find an example input (would it be kpoints.x program?) for such a program? Yours faithfully, Piotr Szkudlarek, University of Warsaw

[QE-users] Q points weights

- phonon coupling constant (how do I choose nk1, nk2 and nk3?) 8. Critical temperature calculation using lambda.x (Where do I get all the weights of points from?) I would be grateful if you could answer my questions. Yours faithfully, Piotr Szkudlarek

[QE-users] Phonon calculations

quot; What is the solution of this problem? Regards, Piotr Szkudlarek ___ 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

[QE-users] Fwd: Question about importing geometry to phonon calcultions

Yours sincerely, Piotr Szkudlarek ___ 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