[QE-users] Fwd: Problem with electric polarization calculation in quantum espresso

(large attachment removed, the pseudopotential file is Bi.pbe-dn-rrkjus_psl.0.2.2.UPF) Forwarded Message Subject:Problem with electric polarization calculation in quantum espresso Date: Thu, 14 Mar 2024 01:05:32 + From: Akshay Mahajan To:

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

Hello QE community, I am performing an AIMD simulation of metallic alloys and encountering huge pressure(~50 to -50 Kbar) fluctuations, i wanted to set pressure around zero during NVT simulations with temperature reduction(reduce -T)or rescaling. Currently, I'm manually adjusting the box size

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

Dear Anadani, > I am performing an AIMD simulation of metallic alloys and > encountering huge pressure(~50 to -50 Kbar) fluctuations, It may be normal depending on how many atoms you are using in your system. In MD simulation, temperature and pressure are measured in ensemble average. If you

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

[QE-users] ibrave=-12

​Dear all, Does crystal_b wok for ibrave=-12? Best Regards Fariba Nazari IASBS ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their

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

hello Paulatto, but in cell_dynamics all options for pressure control are for vc-md and vc-relax. and i want to control pressure during ion_temperature=reduce-T option. ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its

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

Hello Paulatto, I am doing MD calculation using pw.x. first i melt my system at high temperature and then using "reduce-T" option, i am quenching the system. But during quenching my pressure fluctuates largely (as i mentioned). This is can be done under NVT ensemble. If i will use NPT (

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

Dear Jayraj, adding to what Lorenzo already replied, P and V as well as E and T are conjugated quantities: if you fix one the other fluctuates (of an amount \propto 1/sqrt N that vanishes in the thermodynamic limit). so you can have NVE simulations where the average kinetic energy is

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

On 16/03/2024 12:17, Jayraj Anadani wrote: hello Paulatto, but in cell_dynamics all options for pressure control are for vc-md and vc-relax. and i want to control pressure during ion_temperature=reduce-T option. Dear Jayraj, it is not very clear what you want to do. You can have constant

[QE-users] Fwd: thermo_pw DOS CRASH

Begin forwarded message: > > From: Microsoft.com team > Date: 16 Mar 2024 at 20:46 > To: General discussion list for Quantum ESPRESSO developers > > Subject: Fwd: thermo_pw DOS CRASH > > > > > > > > > > > > > > Begin forwarded

[QE-users] error

  kindly,help me solve : Error in routine  card_atomic_species (5010): cannot read atomic specie from: ATOMIC_POSITIONS crystal Also i want to know,my compound is antiferromagnetic,what can be the total magnetization? ___ The Quantum ESPRESSO

Re: [QE-users] ibrave=-12

On 16/03/2024 11:49, Fariba Nazari via users wrote: ​Dear all, Does crystal_b work for ibrave=-12? for "ibrave"=-12, no. For "ibrav"=-12, it should work Paolo Best Regards Fariba Nazari IASBS ___ The Quantum ESPRESSO community stands by the

Re: [QE-users] error

There is likely an error in your input file, no way to figure out which without more details. Please kindly provide (see post guidelines here: https://www.quantum-espresso.org/users-forum/ ): 1) name 2) affiliation 3) input file. Giovanni -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di

Re: [QE-users] Convergence not achieved

Dear Dr. Cantele, Thank you for your response. I tried the steps that you mentioned. However, it still didn't converge. I am following this paper as the benchmark : https://doi.org/10.1016/j.cej.2024.148940 I have used the norm conserving pseudopotentials from Pseudodojo website as USPP/PAW