[QE-users] Query related the comparision of LAMMPS MD simulation and AIMD simulation with pw.x code

; and "conv_thr" to get a good amount of accuracy. Thank you regards JAYRAJ ANADANI Department of Physics SPU Research scholar ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastati

[QE-users] Query on AIMD simulation with pw.x code in QE and LAMMPS MD simulation.

; and "conv_thr" to get a good amount of accuracy. Thank you regards JAYRAJ ANADANI Department of Physics SPU Research scholar ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastati

[QE-users] can i use this trick to do faster MD calculation using pw.x ?

pt constant, *how closely does this significant fluctuation match the LAMMPS MD simulation?* Thank you regards JAYRAJ ANADANI Department of Physics SPU Research scholar ___ The Quantum ESPRESSO community stands by the Ukrainian people and ex

Re: [QE-users] can i use this trick to do faster MD calculation using pw.x ?

Thank you for your response. On Wed, Oct 18, 2023 at 6:59 PM Kazume NISHIDATE wrote: > Dear Jayraj; > > > the temperature fluctuations are too high compared to the other > > literature. > > Because you are using "thousands of atoms" in LAMMPS while you are using > only the 128 atoms in QE. > >

Re: [QE-users] can i use this trick to do faster MD calculation using pw.x ?

sure where to start - you need to learn and understand MD - a > good start is if you google "ercolessi md primer" > > nicola > > > > > On 18/10/2023 11:18, Jayraj Anadani wrote: > > Hello, QE community! > > On my metallic syst

Re: [QE-users] How H2O molecule reflect DFT scf calculation at 0 Kelvin calculation

/www.quantum-environ.org/) to minimize boundary > effects > > stefano > On 26/08/22 15:01, Jayraj Anadani wrote: > > I have one amorphorse metallic system of 1 atoms in which several > clusters are in it. I want to calculate atomic bonding and electronic > interaction through

Re: [QE-users] How H2O molecule reflect DFT scf calculation at 0 Kelvin calculation

simulation structural properties? Thank you regards jayraj anadani Ph.D. Research scholar Department of physics sardar patel university india On Fri, Aug 26, 2022 at 5:00 PM Stefano de Gironcoli wrote: > Dear JAYRAJ ANADANI, > > calculation="scf" corresponds to a minimization

Re: [QE-users] How H2O molecule reflect DFT scf calculation at 0 Kelvin calculation

r (tiny) > connection with the original cell. > I fail to understand what is your problem and what you would like to > compute/understand > > stefano > > On 26/08/22 13:52, Jayraj Anadani wrote: > > Thank you sir, for your reply > but I have one particular molecular system of

Re: [QE-users] How H2O molecule reflect DFT scf calculation at 0 Kelvin calculation

jayraj anadani On Fri, Aug 26, 2022 at 10:04 PM Jayraj Anadani wrote: > I appreciate your help > Thank you very much sir. > > On Fri, 26 Aug, 2022, 7:16 pm Stefano de Gironcoli, > wrote: > >> I would take out small clusters from your 1 cells (possibly saturate >> wi

[QE-users] scf calculation of an amorphorse structure from md simulation coordinates

of a structure reflect large MD simulation structural properties? Thank you Yours Sincerely, Jayraj Anadani Research Scholar Department of Physics, Sardar Patel University Gujarat, India-388120 ___ The Quantum ESPRESSO community stands by the Ukrainian

[QE-users] How H2O molecule reflect DFT scf calculation at 0 Kelvin calculation

. So how two hydrogen and one oxygen atoms knows during relaxation that i have to make structure at a room temperature? Thank you Regards JAYRAJ ANADANI Ph.D Research scholar Department of physics Sardar Patel University Anand,Gujarat, India

Re: [QE-users] Post processing for cp.x code in quantum espresso

thank you so much regard jayraj anadani On Wed, Sep 14, 2022 at 5:39 PM Giovanni La Penna wrote: > Dear Jayraj Anadani, > > One easy way is to read the animated x-crysden format with VMD, > then write coordinates into CHARMM DCD format, finally use > Gromacs analysis tools or

[QE-users] Post processing for cp.x code in quantum espresso

or any tool to analyse output of cp.x code. i also used code "cp2xsf.f90" but it is only convert cp pos,for and cell file into axsf trajectory how to find RDF and MSD from that ? Thank you Jayraj Anadani ___ The Quantum ESPRESSO commun

Re: [QE-users] Best way to choose dt and nstep in AIMD/CPMD simulation using cp.x code in quantum espresso

at high temperatures i took nstep = above 500. For equilibrium i have to run continue till 3 to 5 ps to get randomisation so it took large time to complete. Any suggestions ? Thank you Jayraj Anadani On Thu, 15 Sep, 2022, 1:28 pm Kazume NISHIDATE, wrote: > Dear, Jayraj Anadani > > &g

[QE-users] SCF calculation of MD file

their positions. So my question is ... 1) can i do direct SCF calculation of 100 fixed atomic coordinates to obtain the electronic properties like DOS/PDOS and band structure? 2) How reliable are these results for fermi energy calculation of metallic amorphous structure? thank you Regards JAYRAJ

Re: [QE-users] running error

Because you are setting ionic temperature but you are not giving any dynamics to ions. assign the ion_dynamics = 'verlet' or 'bfgs' (according to your choices) Jayraj Anadani Department of physics SPU Research scholar On Mon, 26 Sep, 2022, 12:46 pm Haider Abbas, wrote: > Dear

[QE-users] Best way to choose dt and nstep in AIMD/CPMD simulation using cp.x code in quantum espresso

d number of CP-MD steps "nstep" to achieve fast simulation ?, 2) In comparison with VASP most of the simulation like NVT, NPT, NVE took 3 to 5 ps to equilibrate at a certain temperature so is there any strategy to speed up the calculation ? thank you regards jayraj anadani ___

Re: [QE-users] Best way to choose dt and nstep in AIMD/CPMD simulation using cp.x code in quantum espresso

It is a cluster inside a 20 A box to remove periodicity. But that cluster is a part of large MD simulated position coordinates file of 1 atoms. Thank you Regards Jayraj Anadani On Sun, 2 Oct, 2022, 10:15 am KRISHNENDU MUKHERJEE, wrote: > > Dear Dr. Jayraj Anadani, > > Is your

Re: [QE-users] Analysis of ".evp" File generated by cp.x code in quantum espresso

thank you On Thu, Sep 29, 2022 at 7:19 PM Kazume NISHIDATE wrote: > Hi, Jayraj Anadani: > > I assume you want to perform a molecular dynamics (MD) simulation. > > First perform the MD without the temperature regulation (NVE ensemble) > and plot the total energy (io

[QE-users] Doing BOMD using cp.x by taking cg method OR cpmd using thermostate

maintain that by importing thermostats on electrons and ions simultaneously. but in my case it didn't work for metallic glass simulation so my question is Which method is best to study quenching and heating of a metallic system ? thanks regards JAYRAJ ANADANI

[QE-users] Electronic Dynamics using damp and ion dynamics using verlet together using cp.x code in DFT-MD

when we use electrons damp dynamics with verlet ion dynamics together? I choose damping very low (0.0005) so that during verlet ion dynamics electrons don't get much faster during each scf step. thanks regards Jayraj Anadani SPU PhD Scholars ___ The Quantum

[QE-users] scf calculation of an amorphorse structure from md simulation coordinates

of a structure reflect large MD simulation structural properties? Thank you Yours Sincerely, Jayraj Anadani Research Scholar Department of Physics, Sardar Patel University Gujarat, India-388120 ___ The Quantum ESPRESSO community stands by the Ukrainian people

[QE-users] scf calculation of an amorphorse structure from md simulation coordinates

is at zero kelvin dft > calculation and I want to study the system at 300K. So how can small parts > of a structure reflect large MD simulation structural properties? > > Thank you > > Yours Sincerely, > > > Jayraj Anadani &g

[QE-users] scf calculation of an amorphorse structure from md simulation coordinates

of a structure reflect large MD simulation structural properties? Thank you Yours Sincerely, Jayraj Anadani Research Scholar Department of Physics, Sardar Patel University Gujarat, India-388120 ___ The Quantum ESPRESSO community stands by the Ukrainian people

Re: [QE-users] CPMD simualtion of metallic alloys upto 4 ps but RDF g(r) is not getting smooth

in cg or damp mode of electron dynamics using cp.x code. Thanks and regards Jayraj Anadani On Mon, 7 Nov, 2022, 6:19 pm Kazume NISHIDATE, wrote: > Dear Jayraj Anadani > > > in both cases my g(r) RDF does not look smooth compared to the g(r) > > of LAMMPS MD simulation. > &

Re: [QE-users] CPMD simualtion of metallic alloys upto 4 ps but RDF g(r) is not getting smooth

Thank you sir On Mon, 7 Nov, 2022, 7:04 pm Kazume NISHIDATE, wrote: > Dear Jayraj Anadani > > > AIMD procedure, i am only taking 54 atomic supercell according to > > CPMD procedure. And also , for taking 'one MD step' of 1 atoms > > Than, take the time averaged RDF

[QE-users] CPMD simualtion of metallic alloys upto 4 ps but RDF g(r) is not getting smooth

= cg or damp in both cases my g(r) RDF does not look smooth compared to the g(r) of LAMMPS MD simulation. -Is there any difference between RDF g(r) of cp.x CPMD and LAMMPS MD ? You can see the g(r) differences from attached files. Regards Jayraj Anadani SPU Phd Scholar [image: gr_cg.png][image

Re: [QE-users] ATOMIC_POSITIONS input

Yes. But make sure those text file atomic position coordinates must be obey trust radius limitation by visualising xcrysden. Also you can convert that .text file into xyz format and first see atomic structure on xcrysden before putting on scf input file. On Wed, 14 Jun, 2023, 4:03 pm KRISHNENDU

Re: [QE-users] Convergence issue in relaxation calculation - reg

Jayraj Anadani On Tue, 19 Dec, 2023, 11:06 am Nithish Sriram MKU-SCHOLAR, < fos10...@mkuniversity.org> wrote: > Hello Jayraj Anadani > > I checked for convergence the total energy up to the third decimal with > respect to ecutwfc. Isn't it required? > > Thanks > > Nit

Re: [QE-users] Convergence issue in relaxation calculation - reg

Hello First, select appropriate value of ecutwfc, it looks like so much high in your input file. And remove first number of bands value. On Fri, 15 Dec, 2023, 10:06 pm Nithish Sriram MKU-SCHOLAR, < fos10...@mkuniversity.org> wrote: > Dear all > > I am trying to perform a relaxation calculation

Re: [QE-users] Fwd: Reagrding md problem in input file

Hello Gulshan, In your input file, you mentioned calculation is md so probably you are using pw.x code, where nose thermostat not present. And if you want to use nose thermostat dynamics on ions you should use cp.x code with calculation='cp' not md. Best wishes Regards Jayraj Anadani PhD research

[QE-users] How to identify a phase transition temperature Tg under NVT ensemble, MD calculation using pw.x

Hello QE community, I am performing molecular dynamics calculation under NVT ensemble using pw.x code. Under NVT, the pressure is varying linearly with Total energy E and temperature fluctuations is very High (tolp=200). hence total energy also fluctuate more and exact phrase transition curve

[QE-users] [QE-USER]-restart calculation from md to vc-md/relax and vice versa to maintain zero pressure in NVT MD calculation at fixed temperature using pw.x.

question is: Can I restart the calculation from MD to vc-md/relax and again from vc-md/relax to md ? And if I run vc-relax or vc-md calculations, my supercell volume fluctuates slightly, requiring me to switch from an old supercell celldm to a new o

[QE-users] Error regarding the installation of KGEC package in QE

: *** [all] Error 1 Thank you Regards Jayraj Anadani SPU Research Scholar ___ 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 country

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

e.f90". Thanks Regards Jayraj Anadani SPU Research scholar ___ 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 country and on t

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)

hope i make it clear. Thanks Regard On Sat, 16 Mar, 2024, 6:26 pm Lorenzo Paulatto, wrote: > > 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 du

Re: [QE-users] Problem in running QE7.3

Hello, Wang I think, May be you didn't mention Emin and Emax in projwfc input file. Regards Jayraj Anadani On Sun, 12 May, 2024, 7:15 pm wangzongyi via users, < users@lists.quantum-espresso.org> wrote: > Dear all > > I am running a calculation example of Al which is given o