[QE-users] Binding energy and interatomic force constant

Baroni, Trieste --http://stefano.baroni.me On 25 Mar 2024, at 07:15, KRISHNENDU MUKHERJEE wrote: Dear all, Can I compute the binding energy of a nano-crystal from the interatomic force constant ? Thanking you, Best regards, Krishnendu

[QE-users] Binding energy and interatomic force constant

Dear all, Can I compute the binding energy of a nano-crystal from the interatomic force constant ? Thanking you, Best regards, Krishnendu ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the

[QE-users] Example 8 of CPV

Hello, When I did the example 8 of CPV I got some additional outputs as compared to the reference output. * Physical Quantities at step: 10 Total Electronic Pressure (GPa) -25.47840 10 Total Electronic Pressure (GPa) -36.11474 10 … Total Electronic Pressure

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

Dear Prof. Kazume Nishidate, Is not that if we know the system is metallic glass then gamma-point calculation is the only possibility. I mean one can always go ahead with the minimum triclinic symmetry. But as the system in metallic glass then the enthalpy values for calculation considering

[QE-users] Quantum Entanglement

Dear members, Does the correlation function take care of quantum entanglement of electron wave-functions ? Thank you, Regards, Krishnendu ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the

[QE-users] ATOMIC_POSITIONS input

Dear users, Can I input the ATOMIC_POSITIONS from a separate text file? Regards, Krishnendu ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military

[QE-users] pwscf, dielectric function and q-points

Dear qe-users, When we do pwscf calculation for metals the dielectric function is also evaluated. The dielectric function is evaluated at general wavevector q. In that case why we are not inputing the q-points as we do for the ph.x code? Regards, Krishnendu, Principal Scientist,

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

, Regards, Krishnendu Mukherjee, Ph.D., Principal Scientist, CSIR-NML, India. ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has

Re: [QE-users] meaning of Sym.Ops. (with q -> -q+G )

Thank you Paolo for the explanation. Regards, Krishnendu - Original Message - From: "paolo giannozzi" To: users@lists.quantum-espresso.org Cc: "KRISHNENDU MUKHERJEE" Sent: Sunday, February 26, 2023 1:34:53 PM Subject: Re: [QE-users] meaning of Sym.Ops. (with q

[QE-users] meaning of Sym.Ops. (with q -> -q+G )

nk you, Regards, Krishnendu Mukherjee, Ph.D., Principal Scientist, CSIR-NML, India. ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensi

Re: [QE-users] q in the star : dynamical matrix and Bravais Lattice

Dear Community, I found some answer to my last question from Stefano Baroni’s lecture on DFPT and also practicing thermo_pw/examples/example04. >From the lecture I came to know only one atom is perturbed. From the >practicing the example I came to know that symmetry comes into play to

[QE-users] dynamical matrix and Bravais Lattice

Dear Community, For calculating the dynamical matrix when displacements are applied to the I and Jth atoms, do those displacements depend on the Bravais Lattice of the input atomic structure? Regards, Krishnendu ___ The Quantum

Re: [QE-users] Symmetry identification difference between QE versions

Thank you Paolo for your kind reply and discussion. I would also thank Shimin Zhang for putting up the question so nicely. I also had those questions for some time. - Original Message - From: "paolo giannozzi" To: users@lists.quantum-espresso.org Cc: "KRISHNENDU M

[QE-users] Symmetry identification difference between QE versions

Dear Paolo, If I could continue further with the discussion. > > What is the consequence if some symmetry operators are missed? > more k-points used If some of the symmetry operators are missed, may be the shape and the size of the Brillouin Zone can change. Can that have an effect on

[QE-users] Unit for d2k0 from ev.x

Dear Community, When I run the ev.x I got the value for d2k0. Is it the second pressure derivative of bulk modulus? Can you please let me know the unit of it? Regards, Krishnendu ___ The Quantum ESPRESSO community stands by the Ukrainian people

[QE-users] local-TF mixing_mode and supercell of random binary solid solution

Dear Community, Is it appropriate to use mixing_mode = ‘local-TF’ , in case of a supercell containing two different type of atoms. (The supercell would be Special Quasi-random structure (SQS) for random binary solid solution). I have started to use the mixing_mode = ‘local-TF’ and it is

[QE-users] Quantume Espresso 6.1, 6.4.1, 6.5

Dear Community, For some reason I have to use QE 6.1 now. But I have done some calculations before, for my materials system using QE 6.4.1 and QE 6.5. Will the simulations done using QE 6.1 comparable with my previous simulations done using QE 6.4.1 and QE 6.5 ? Regards, Krishnendu

[QE-users] pw.x, Green function method, finite size

on behalf of KRISHNENDU MUKHERJEE Sent: Sunday, December 25, 2022 3:49:35 PM To: users Subject: [QE-users] Phonon Dispersion of graphene Dear Lorenzo Paulatto, Can the finite size as a perturbation with Green function methods be added to pw.x calculations too ? For example can the Self

[QE-users] Phonon Dispersion of graphene

Dear Lorenzo Paulatto, Can the finite size as a perturbation with Green function methods be added to pw.x calculations too ? For example can the Self-consistent field energy calculated for unit cell be modified with the Green function methods to that of a finite sized crystal ? Regards,

[QE-users] nosym=.TRUE., input k-points and CELL_PARAMETERS

Dear QE community, If I use the nosym = .TRUE. option, then should I give the input CELL_PARAMETERS also in correspondence with the input k-points. For example, if I give the input k-points that of Irreducible Brillouin Zone of FCC, should I also input the lattice CELL_PARAMETERS of that of

[QE-users] Parallelization and Input/Output of wfc in QE

Dear Dr. Pietro, Kindly ignore my last message. I am able to see the equations by clicking at the links given in the end of your post. Regards, Krishnendu ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its

[QE-users] Parallelization and Input/Output of wfc in QE

Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows From: KRISHNENDU MUKHERJEE<mailto:krishnendu at nmlindia.org> Sent: Wednesday, November 30, 2022 11:23 AM To: users<mailto:users at lists.quantum-espresso.org> Subject: [QE-users] Parallelization and I

[QE-users] Parallelization and Input/Output of wfc in QE

G-vectors of the various grids of your plane wave expansion. Predicting the number of sticks is slightly more complicated and, in my opinion, it's quite pointless. Best wishes, Pietro --- Pietro Bonfà Università di Parma On 11/29/22 12:56, KRISHNENDU MUKHERJEE wrote: > > Ho

[QE-users] Parallelization and Input/Output of wfc in QE

How many G-vectors are required to describe a plane-wave ? It will be very helpful if I could understand the following part of the output that I am getting almost in the beginning. G-vector sticks info sticks: dense smooth PW G-vecs: dense smooth PW Sum 6181 3093 885

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

Dear Jayraj Anadani, As far as I remember yours AIMD calculation was for 54 Zr_Cu atoms which was in the form of a cluster inside vacuum in a box. But I guess the LAMMPS simulation is for a Supercell, that is, there is no vacuum. So, in case of AIMD the atoms see a surface while for the

Re: [QE-users] Comparison of k_points for two different inputs of BCC structure

may want the k_points for a BCC Bravais Lattice. Thanking you, Best regards, Krishnendu From: "xin tlg jin" To: "KRISHNENDU MUKHERJEE" Cc: users@lists.quantum-espresso.org Sent: Monday, October 31, 2022 5:28:30 PM Subject: Re: Comparison of k_points for two different in

[QE-users] Comparison of k_points for two different inputs of BCC structure

. Also you may kindly include your input script once more so that later on somebody can follow the discussion. Thanking you, Best regards, Krishnendu From: "xin tlg jin" To: users@lists.quantum-espresso.org Cc: "KRISHNENDU MUKHERJEE" Sent: Monday, October 31, 2022 12:2

[QE-users] Parallel computing of QE7.1 vc-relax crashes when using large number of processors

Dear Xin Jin, Sorry that I have another matter to discuss. If you wish we may start a separate thread on the subject I am eager to discuss. I have some concern about your script. If you want to do calculation for BCC W you may need to use ibrav=3. Note that for ibrav=3 the (primitive)

[QE-users] reading output generated from Band.x

Dear MD NILOY KHAN, Thank you for your question about the topic. Sorry, that I do not have answer to your question but have some questions. I work with FCC metals. I also see in the output: point group O_h (m-3m) there are 10 classes the character table: E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4

[QE-users] what is the unit of kpoint.x output

Dear Youzhao Lan, I think it is in the unit of 2*pi/a. But I also have a question to the community that whether 'a' is as the unit lattice vector or as the primitive lattice vector depending on the Bravais Lattice. Thank you, Regards, Krishnendu

[QE-users] Different SCF energy when # of MPI is changed

Dear Takahiro Chiba, Isn't that the degauss value should be in between 0.01 to 0.02 Rydberg. That is mentioned by Nicola Marzari in his lecture. Regards, Krishnendu ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses

Re: [QE-users] Ensemble_DFT simulation

Thank you Paolo. I will try with a 64 atom Cu supercell and discuss the result in this forum. Regards, Krishnendu - Original Message - From: "paolo giannozzi" To: "KRISHNENDU MUKHERJEE" Cc: users@lists.quantum-espresso.org Sent: Friday, October 7, 2022 6:57:39

Re: [QE-users] Ensemble_DFT simulation

at 300 K? Regards, Krishnendu - Original Message - From: "paolo giannozzi" To: users@lists.quantum-espresso.org, "KRISHNENDU MUKHERJEE" Sent: Friday, October 7, 2022 2:14:38 AM Subject: Re: [QE-users] Ensemble_DFT simulation Thank you for reporting this. Some examples

[QE-users] Ensemble_DFT simulation

Dear Community, Few days back I wrote to this forum regarding the zero values of the eigenvalues: -- When I practised the example 08 given in CPV/examples, I got the note: NOTE : eigenvalues are not computed without ortho And the reported

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

Sun, 2 Oct, 2022, 10:15 am KRISHNENDU MUKHERJEE, wrote: > > Dear Dr. Jayraj Anadani, > > Is your input atomic structure is a cluster inside vacuum in a box or it > is a supercell? > > Thank

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

Dear Dr. Jayraj Anadani, Is your input atomic structure is a cluster inside vacuum in a box or it is a supercell? Thank you, Regards, Krishnendu - You wrote: In my case, I have a system of

[QE-users] FCC unit cell not identified as ibrav = 2

Dear community, When I input the unit cell of FCC (8 corner atoms and 6 face-centered atoms), Quantum Espresso does not recognize it as FCC ( ibrav = 2). Kindly suggest. Regards, Krishnendu Mukherjee ___ The Quantum ESPRESSO community stands

[QE-users] Ensemble_DFT simulation

Dear expert, When I practised the example 08 given in CPV/examples, I got the note: NOTE : eigenvalues are not computed without ortho And the reported eigenvalues are all zeros. However, in the given reference output the note is not there. Also, the eigen values are non-zero.

[QE-users] Ensemble_DFT simulation

Dear expert, I determined the lattice constant of Cu from pw.x calculations. Further, considering the thermal expansion co-efficient of Cu I determined the lattice constant at 300K. However, when I did ensemble_DFT simulation of the structure at 300K the pressure is above 600 GPa. Can you

[QE-users] Ensemble_DFT simulation

Hello, Is it not possible to do ensemble_DFT simulation in variable cell (vc) mode? This is because when I set tempw = 900.D0, the cell volume should increase than what I did input as cell volume at ground state. This can cause the temperature fluctuation as I have reported before.

[QE-users] Ensemble_DFT simulation

Hello, Kindly let me know the meaning of the outputs tempp or Tion(K). I set tempw = 900.D0, but these outputs were fluctuating and went as high to 2.668054E+03. Should I run the calculations till the Tion(K) stabilizes at 900 K? Regards, Krishnendu

Re: [QE-users] CP example 08

Hello, In continuation to my earlier e-mail here is the final *.evp output: # nfitime(ps)ekincT_cell(K) Tion(K) etot enthal econs econt Volume Pressure(GPa)EXX EVDW 5

Re: [QE-users] CP example 08

Hello, I made a modified script to study the positions of 13 copper atoms cluster at 900 K. The initial 13 Cu atoms are cut from a regular FCC crystal. calculation = 'cp', restart_mode = 'from_scratch', nstep = 10, iprint = 5, isave = 5, dt= 125.0d0, prefix = 'Cu_cluster',

Re: [QE-users] CP example 08

s - Pietro Da: users per conto di KRISHNENDU MUKHERJEE Inviato: venerd? 12 agosto 2022 09:50 A: users@lists.quantum-espresso.org Oggetto: [QE-users] CP example 08 Dear Expert, In the CP package in example 08, why there are no k-points given? Regards,

[QE-users] CP example 08

Dear Expert, In the CP package in example 08, why there are no k-points given? Regards, Krishnendu ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian

Re: [QE-users] How to input SQS

scholar.google.co.in/citations?user=OchYqugJ=en=sra > > > > On Wed, Aug 26, 2020 at 4:57 PM Krishnendu Mukherjee < > krishnendu.mukherjee...@gmail.com> wrote: > > > Dear Expert, > > I want to perform a 'scf' calculation for a Quasi Random Structure (SQS). >

[QE-users] How to input SQS

M., Yeh JW., Liaw P., Zhang Y. (eds) High-Entropy Alloys. Springer, Cham. https://doi.org/10.1007/978-3-319-27013-5_10 ] Can you kindly guide me how to input this structure into Quantum Espresso for 'scf' calculation? Thanking you, Best regards, Krishnendu -- Dr. Krishnendu Mukherjee,

[Pw_forum] Symmetry operation identification for supercell

n each calculation -- Thanks, Best regards, Krishnendu -- Dr. Krishnendu Mukherjee, Principal Scientist, CSIR-NML, Jamshedpur. ___ Pw_forum mailing list Pw_forum@pwscf.or

[Pw_forum] Zr supercell

. Krishnendu Mukherjee, Principal Scientist, CSIR-NML, Jamshedpur. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Problem regarding identification of space group of Zr15Nb1 cell

> thermo_pw, I find, pwscf recognizes wrong space group (No. 187). Please > find below my input: -- Dr. Krishnendu Mukherjee, Principal Scientist, CSIR-NML, Jamshedpur. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Problem regarding identification of space group of Zr15Nb1 cell

2 scf calculations * It will be great if you can help me in solving this problem, Thanks, Best regards, Krishnendu -- Dr. Krishnendu Mukherjee, Principal Scientist, CSIR-NML, Jamshedpur. ___ Pw_forum mailing list Pw_fo

[Pw_forum] Zr supercell

can kindly guide us regarding these matters. Thanking you, Yours sincerely, krish -- Dr. Krishnendu Mukherjee, Principal Scientist, CSIR-NML, Jamshedpur. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Zr supercell with ibrav=4

, when I ran the program with an unit cell of two atoms the space group number was rightly identified as 194. Thanks, Best regards, Krish -- Dr. Krishnendu Mukherjee, Principal Scientist, CSIR-NML, Jamshedpur. ___ Pw_forum mailing list Pw_forum@pwscf.org

[Pw_forum] Zr supercell with ibrav=0

ting the following error: from card_atomic_positions : error # 2 two occurrences I will be grateful if you can help me in solving the problem. Thanks, Regards, krish -- Dr. Krishnendu Mukherjee, Principal Scientist, CSIR-NML, Jamshedpur. __

[Pw_forum] Units for celldm(1)

Dear experts, I have developed a 3*3*3 supercell for Zr using Vesta. I find the units of the XYZ positions of Zr is in Angstrom. In that case, for the pw.x input what should be the unit of celldm(1)? Thanks, Best regards, Krishnendu -- Dr. Krishnendu Mukherjee, Principal Scientist, CSIR

[Pw_forum] nspin values

OS ME D2 1020 Station 9 CH-1015, Lausanne +41 21 69 31956 <tel:+41216931956> ____ From: pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> on behalf of Krishnendu Mukherjee <krishnendu.mukherjee...@gmail.com> Sent: Tuesday, January 2, 2018 10:31 AM To:

[Pw_forum] Phonon calculation for Zr

=250. These calculations always produce 12 dynamical matrices. These calculations takes a few days on my machines. When I will get the results I will report if it makes any difference. Uri Argaman Ben-Gurion University Israel -- Dr. Krishnendu Mukherjee,

[Pw_forum] Fourier interpolation for DFPT

ation extension grid for integration of thermodynamic quantities. Thanking you, Yours sincerely, Krishnendu -- Dr. Krishnendu Mukherjee, Principal Scientist, CSIR-NML, Jamshedpur. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Problem during phonon calculation of bcc iron

4e87649d5...@gmail.com> Content-Type: text/plain; charset=utf-8; format=flowed On 26/12/17 10:20, Krishnendu Mukherjee wrote: > Fortran runtime error: End of file The file fe.dyn2 is probably empty, likely because the phonon calculation did not finish correctly. I think you should start from

[Pw_forum] Problem during phonon calculation of bcc iron ferrite

Dr. Krishnendu Mukherjee, Principal Scientist, CSIR-NML, Jamshedpur. run_Fe20171222-02 Description: Binary data error Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Example matdyn.in file for bcc iron ferrite

. Krishnendu Mukherjee, Principal Scientist, CSIR-NML, Jamshedpur. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Guidance regarding calculation of fephdos of bcc iron ferrite

for the inconvenience caused, Best regards, Krishnendu On Wed, Dec 6, 2017 at 12:31 PM, Krishnendu Mukherjee < krishnendu.mukherjee...@gmail.com> wrote: > > Respected Experts, > > I wish to calculate the Vibrational free energy of bcc iron ferrite using > the fqha.x com

[Pw_forum] Guidance regarding calculation of fephdos of bcc iron ferrite

ified set up so that you can possibly guide me with identifying the error. Another issue I noted is that fe.dyn1 to fe.dyn13 is created in xml format. And q2r.out gave the error: Error in routine q2r (1): file fe.dyn1 missing! Thanks, Best regards, Krishnendu -- Dr. Krishnendu Mukherjee, Princip

[Pw_forum] Guidance regarding calculation of fephdos of bcc iron ferrite

2: done Can you please guide me with correction of the problem. Or else if there is some example with phdos calculation of bcc iron ferrite please help me with that. I am including the modified set up so that you can possibly guide me with identifying the error, Thanks, Best regards, Krishnen

[Pw_forum] Problems with phonones in Fe

shev Ivan, student. *>>* South Ural State University. *>>* ___ *>>* Pw_forum mailing list *>>* Pw_forum at pwscf.org <http://pwscf.org/mailman/listinfo/pw_forum> *>>* http://pwscf.org/mailman/listinfo/pw_forum <http://pwscf.org/mailman/listinfo/pw_forum> *>> > > >* -- *> >* -- *>* Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL * -- Dr. Krishnendu Mukherjee, Principal Scientist, CSIR-NML, Jamshedpur. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Calculation of Helmholtz free energy at a finite temperature

of course it depends on lattice parameter Kibd regards -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On 23 Nov 2017 2:17 am, "Krishnendu Mukherjee" < krishnendu.mukherjee...@gmail.com> wrote: Respected Experts, In the article PRB 71, 205214 (20

[Pw_forum] Calculation of ground state energy

-examples to calculate the Fvib. Thanking you, Yours sincerely, Krishnendu -- Dr. Krishnendu Mukherjee, Principal Scientist, CSIR-NML, Jamshedpur. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Thank you for replying to my request for information regarding Computer Specification for running QE

-6.2 examples) and noticed in System Monitor that all the cores were working. Increasing the RAM as advised by you and finally obtaining a LINUX workstation as per specified by you has been noted. Thanks a lot, Yours sincerely, Krishnendu -- Dr. Krishnendu Mukherjee, Principal Scientist, CSIR

[Pw_forum] Calculation of vibrational free energy through Quantum Espresso

ng the dos. If you can guide me in making the dos file too , I can try to calculate the vibrational free energy with the dos file. Is the dos file being asked by the fqha.x command is density of state of phonons in specific q's? Thanking you, Yours sincerely, Krishnendu -- Dr. Krishnendu

[Pw_forum] Input file for bcc-iron (ferrite) using PWgui-6.2

Respected Experts, Is there any available pw.x input file for bcc-iron (ferrite) in PWgui-6.2. If not which will be most appropriate example to modify to create a bcc-iron (ferrite) pw.x input file , e.g. (si.scf.in, or any other example)? Thanking you, Yours sincerely, Krishnendu Mukherjee

[Pw_forum] Computer Specification for running QE

(LINUX or Windows), serial or parallel computation. If any other important capability is required. The number of atoms required for my calculation is 50-100. And I want to calculate both electronic and vibrational free energy. Thanking you, Yours sincerely, Krishnendu Mukherjee -- Dr

[Pw_forum] estimated scf accuracy

Respected members, What does "estimated scf accuracy" mean? Is there any documentation where we can get the definition/explanation of different terms that is used in pw.x and output files? Thanking you, Best regards, Krishnendu -- Dr. Krishnendu Mukherjee, Principal Scientist

[Pw_forum] S matrix not positive definite

Respected members, My first QE simulation failed with the following output file (please see attached). Please guide me , Thanking you, Sincerely, Krishnendu -- Dr. Krishnendu Mukherjee, Principal Scientist, CSIR-NML, Jamshedpur. test.out Description: Binary data

[Pw_forum] Introduction of screw dislocation into bcc ferrite

Respected members, Can you please guide me to include screw dislocation into bcc ferrite. Thanking you, Sincerely, Krishnendu -- Dr. Krishnendu Mukherjee, Principal Scientist, CSIR-NML, Jamshedpur. ___ Pw_forum mailing list Pw_forum@pwscf.org http