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

Dear QE community, I want to calculate the mean square displacement of GaAs using CPMD. From the mean square displacement, I want to extract the configuration of atoms (e.g atomic position of Ga and As). Could anyone please give me some guidelines on how I can perform it? Should I use only the cp.

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

. Jahid Hasan Sagor wrote: > Dear QE community, > > I want to calculate the mean square displacement of GaAs using CPMD. From > the mean square displacement, I want to extract the configuration of atoms > (e.g atomic position of Ga and As). Could anyone please give me some > g

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

#d3_r2qx-code > cheers > > On 10/01/2024 19:35, Md. Jahid Hasan Sagor wrote: > > Actually, I have to calculate Dielectric constant for GaAs for different > temperatures (not 0 k). To do that, I need to extract atomic positions for > different RMS using CPMD. If anyone know some

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

at > https://journals.aps.org/prb/pdf/10.1103/PhysRevB.94.075125 where the > temperature dependent spectrum is in fact computed from the RMS > > hth > On 1/11/24 04:46, Md. Jahid Hasan Sagor wrote: > > Hi Dr. Paulatto, > > Thank you so much for your comments. > > A

Re: [QE-users] Confusion about the meaning of energy in the calculation of QE ground state

As far as I know, total energy is the summation of different energies e.g kinetic energy (one electron contribution), Hartree energy (potential energy between e and mean field), XC energy, Ewald energy ( potential energy in nucleus),,,in your output file you can get all of these values including to

[QE-users] Phonon dispersion for graphene

Hi, I know how to plot phonon dispersion for graphene sheets using QE. But can you guide me how I can plot phonon dispersion for graphene nanoribbon (finite width e.g, 10 nm) using QE (see picture below)? [image: image.png] Thank you. Best Md Jahid Hasan Mechanical Engineering University of Mai

[QE-users] temperature of the output electronic properties in QE

Hi, What's the temperature of the output electronic properties, even if we use 298 K cell info (atom position) as an input? Normally to prepare input file (structure of materials) for QE, I searched the corresponding CIF file from this website ( http://www.crystallography.net/cod/result.php), aft

Re: [QE-users] [SPAM] temperature of the output electronic properties in QE

meters fixed corresponds > to not relaxed QM minimum with undefined temperature. > To describe correctly structure at given temperature you must use quantum > dynamic calculations ... > > Michal Husak > UCT Prague > ____ > From: users on behal

[QE-users] Error while phonon calculation (ph.x)

Hi Dear QE Experts, I am trying to calculate second order force constants for GaAs. I successfully ran pw.x, but after that when I ran ph.x, I got the following error. *ask # 0 from phq_readin : error # 1 no electric. field with metals* Input files are attached here. I have used epsil = .true. f

Re: [QE-users] Error while phonon calculation (ph.x)

.32 > Am Fallturm 1 > 28359 Bremen, DE > > http://www.hmi.uni-bremen.de/ > > Il giorno 24 mag 2024, alle ore 22:20, Md. Jahid Hasan Sagor < > md.sa...@maine.edu> ha scritto: > > Hi Dear QE Experts, > > I am trying to calculate second order force constants for G

Re: [QE-users] Error while phonon calculation (ph.x)

Dear Vahid, I have run it with "Fixed" occupations. It works. But usually Isn't it for insulators (fixed occupation)? Best Hasan On Fri, May 24, 2024 at 5:21 PM Vahid Askarpour wrote: > Why not use occupations=‘fixed’? > > Cheers, > Vahid > > On May 24, 2024,

Re: [QE-users] Error while phonon calculation (ph.x)

> http://www.hmi.uni-bremen.de/ > > Il giorno 24 mag 2024, alle ore 22:53, Md. Jahid Hasan Sagor < > md.sa...@maine.edu> ha scritto: > > Hi Lorenzo, > > Thank you for your response. But Here I am using GaAs, it's a > semiconductor, but still I am getting

[QE-users] How to plot temperature dependent Phonon dispersion using Quantum Espresso

Hi Dear Expert, Would someone please suggest me how can I plot temperature dependent phonon dispersion using Quantum Espresso? The paper (10.48550/arXiv.2211.15571) plotted phonon dispersion at different temperatures (Fig 1b) and mentioned that *"For phonons, we apply a Temperature Dependent Effe

[QE-users] Lattice parameters at finite temperature

Hi, To extract lattice parameters of Si/GaAs at finite temperature, we can apply NPT (vc-cp) using CPMD. My question is, do we have to set the desired finite temperature at both of &ION and &CELL card? To me, Only set temperature under &ION card should be enough, as I am thinking only ion is th

Re: [QE-users] Lattice parameters at finite temperature

mperature control method. The cell temperature is > not a true measure of temperature, but can be adjusted to reach a stable > state gradually. > > > [1] M. Parrinello and A. Rahman, Phys. Rev. Lett. 45 (1980) 1196. > > > 2024/06/09 6:10、Md. Jahid Hasan Sagor のメール: > >

Re: [QE-users] Relaxation on LaTe3

You can change the press_conv_thr (under &CELL) to a lower value (e.g. 0.05, which by default 0.5) and check if it improves Best Hasan PhD Student (UMaine) On Wed, Jun 12, 2024 at 11:36 AM Alejandro Lasso Castillo via users < users@lists.quantum-espresso.org> wrote: > Dear Chiara, > > I check al

[QE-users] Explanation of Interatomic force constant file

Hi, Below here- I am sharing inter atomic force constant file content (*.ifc) generated by quantum espresso. Could someone explain me what does these number means? I have used nq1*nq2*nq3=4 * 4 * 4 in ph.in (q grids) 4 4 4 1 1 1 1 1 1 1 2.72193485518E-01

Re: [QE-users] Explanation of Interatomic force constant file

ated with > tau_J) always vanishing. > > alpha and beta are Cartesian directions (x, y, z). The unit of measure is > Ry/bohr^2 > > > alpha,beta = x,y,z > I,J = 1,... nat > > With Nq = nq1*nq2*nq3 then > i_1... i_Nq = 1,... nq1 > j_1... j_Nq = 1,... nq2 > k_1...

Re: [QE-users] Recompilation of ZG.f90

Hi, It works now!. Thank you Best Hasan On Tue, Jun 18, 2024 at 12:37 PM Md. Jahid Hasan Sagor wrote: > Hi, > > In quantum espresso, there is a folder named EPW. In > *q-e_path/EPW/ZG/src/* , there is a file named ZG.f90. But I want to > delete this ZG.f90 and add another upda

[QE-users] Recompilation of ZG.f90

Hi, In quantum espresso, there is a folder named EPW. In *q-e_path/EPW/ZG/src/* , there is a file named ZG.f90. But I want to delete this ZG.f90 and add another updated ZG.f90. For this purpose, after adding updated ZG.f90, I use 'make' command to recompile the EPW package only. But it is not work

Re: [QE-users] Question about dyn file in phonon calculation

Check your dyn0 file where you find the lists of irreducible q points. You would expect that number of dyn files at the q points listed in dyn0. Best J Hasan On Wed, Jun 19, 2024, 4:57 PM Esmaeili via users < users@lists.quantum-espresso.org> wrote: > ​Dear experts, > > using ph.x, how many dyn

[QE-users] How to generate average structure from an MD simulation?

Hi, Is there any post processing tools by which I can get average value of lattice parameters from cell trajectory? For example: I ran 'vc-cp' (CPMD) in quantum espresso (for Silicon) and Si.cel file is created by CPMD, which contains lattice parameters at every step. I have used 1 steps with i

[QE-users] Fatal error in PMPI_Comm_free: Invalid communicator

*Hi Dear QE experts,* *I ran a job file of silicon (4*4*4) supercell (total 128 atoms) and ended up with the following error.* Abort(336148997) on node 40 (rank 40 in comm 0): Fatal error in PMPI_Comm_free: Invalid communicator, error stack: PMPI_Comm_free(137): MPI_Comm_free(comm=0x7ffc4cef5528)

Re: [QE-users] Silicon gap vs. temperature

Have you considered the lattice vibration (phonon) contribution? You need different atomic positions at different temperatures to include the phononic effect. Best M J Hasan Mechanical Engineering University of Maine On Tue, Aug 13, 2024 at 8:17 AM David Fernandes Machado wrote: > Hello all, >

[QE-users] Error while running convergence test on ecutwfc

Hi, I am doing the convergence test against ecutwfc. I got the energies for ecutwfc 40, 50 and 60. But when I run it for ecutwfc 70, I have got the errors (sdc.rxt attached). Would you please suggest me where the problems are? I have attached the error file (sdc.txt), input file (si.scf.in) and pa

[QE-users] Negative values showing in real part of dielectric function of Silicon

Hi QE Experts, To find out the dielectric function (imaginary and real parts) of silicon, I have run scf.in, nscf.in, epsilon.in (I have shared results in the attachment). I have compared the imaginary part of the dielectric function with one study and the results are in good agreement. However, t

[QE-users] Installation Help

Hi, I am trying to install version 7.1 in pc. I am facing a problem when I type ./configure. It does not work. Noted: I am using WIndows 11 and Windows Powershell [image: image.png] Best Md Jahid Hasan ___ The Quantum ESPRESSO community stands by the U

Re: [QE-users] Installation Help

Hi, Actually, I am not familiar with Linux. Do you recommend to start it with Ubuntu? Best Jahid On Tue, Nov 22, 2022, 1:12 AM wrote: > Dear Jahid, > > Why don't you try to compile it inside a linux distribusion under the wsl? > > Chamara > > November 22, 2022 9:41

[QE-users] Phonon Dispersion of graphene

Hi, Please help if you can. I am trying to find out the dispersion relation of graphene. I know that to find out the relation I have to use pw.x, ph.x, q2r.x and matdyn.x. But the problem is, after applying all the packages, I might get a phonon dispersion relation of graphene which is infinitely

Re: [QE-users] Phonon Dispersion of graphene

r/hal-03011389 > > > Hth > > > LP > ---------- > *From:* users on behalf of Md. > Jahid Hasan Sagor > *Sent:* Saturday, December 24, 2022 10:17:28 AM > *To:* Quantum ESPRESSO users Forum > *Subject:* [QE-users] Phonon Dispersion of graphene >

Re: [QE-users] Problem in ph.out (phonon)

re-typing the input data > > NOTICE TO EVERYBODY: please use images only if you need to show an > image. If not, please send text. > > Paolo > > On 20/01/2023 08:08, Md. Jahid Hasan Sagor wrote: > > Hi, > > > > I am facing a problem to get *ph.out (phonon)* (jo

[QE-users] Problem to get epsilon.out

_psl.1.0.0.UPF Would anyone please help me to find out the problem I made? Best Regards Md Jahid Hasan Sagor Ph.D. Student University of Maine ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastat

[QE-users] Dielectric function at temperature greater than 0 K

Hi, I know how to calculate frequency dependent dielectric function of materials (e.g, Au, Ag) by quantum espresso. But it provides results at 0 K. If I want to find out the dielectric function at 300 K or other temperatures, how do I do that? Can anybody give me directions that I can follow? If

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

Hi Purinut, Did you able to find dielectric function of the materials? If yes, is it at temperature of 0K or room temperature? Best Md Jahid Hasan University of Maine, USA On Tue, Apr 11, 2023, 1:20 PM PURINUT SAE-FU < purinut@student.mahidol.ac.th> wrote: > Dear Lorenzo > > Thank you very

[QE-users] Error Message while performing SCF.in

Hi, Can anyone please help to identify why I am getting an error message while running the scf.in (GaAs)? sdc.txt attached here is the error message. And scf.in is also attached here. I couldn't find my mistakes to prepare the scf.in. Your help is much appreciated. Best Md Jahid Hasan Mechanical

Re: [QE-users] Error Message while performing SCF.in

ter? Did you load all the necessary modules before (the same ones you > use to compile Quantum Espresso)? > > > > Best > > Chiara Cignarella > > THEOS, EPFL Lausanne > > Switzerland > ------ > *Da:* users per conto di Md. > Jahid Hasa

Re: [QE-users] Error Message while performing SCF.in

aolo > On 6/21/23 10:31, Paolo Giannozzi wrote: > > On 6/21/23 00:44, Md. Jahid Hasan Sagor wrote: > > > >> Can anyone please help to identify why I am getting an error message > >> while running the scf.in [] attached here. I couldn't find my mistakes > >