[Pw_forum] pseudotype

Dear all PseudoPotential I want to generate a Si (1s2 2s2 2p6 3s2 3p6) norm-conserving pseudopotential with valence state 2s2 2p6 3s2 3p6 .I Know some other code can't deal with the same l valence orbit ,such as 2s 3s. I use atomic code .There also many problems . can you give me some

[Pw_forum] Problem with lattice optimization

Dear All, I am trying to optimize the lattice parameter of Fe2TiSb by running the following code self consistently. But somehow it is giving a lattice parameter of 6.82 Angstrom, which is nowhere near to the lattice parameter I am getting experimentally ( 6.017 Angstrom). My input file is the

Re: [Pw_forum] Phosphorene Bandstructure using spin-orbit Coupling

Thank you sir. Now, it is working and I got expected pattern. Regards sushant > that means that in the post-processing input that generates src.bands.ps > there is some error, because it is not possible that you > double the number of bands but you don’t find them. > > In these cases, before

[Pw_forum] Phonon_IR_Raman_Scale_Factor

Dear all QE users and developers, I was wondering if there is a uniform scale factor for calculated frequencies (for both IR and Raman) in QE. Thank you. Best, Amir M. Mofrad University of Missouri ___ Pw_forum mailing list Pw_forum@pwscf.org

Re: [Pw_forum] wrong representation in qe-6.0

When does this happen? at the beginning of the phonon calculation or later? Paolo On Tue, Nov 8, 2016 at 1:22 PM, Antoine JAY wrote: > Hello community & developers, > > Performing phonons on gamma-boron at 30 GPa (using GGA), I have this > message: > from

Re: [Pw_forum] Question on scaling of Quantum Espresso

Thank you very much again. Best regards. 2016-11-08 18:27 GMT+01:00 Paolo Giannozzi : > The number of H\psi products, as well as the number of scf iterations, is > not directly related to the size of the systems, but larger systems are > often more difficult to converge

Re: [Pw_forum] estimate of the memory required by a calculation

Which version of the code are you referring to? in the 6.0 version, there is nothing to explain: you get an estimate of the dynamically allocated memory, which may or may not be accurate, but hopefully not dramatically off Paolo On Mon, Nov 7, 2016 at 5:36 PM, Aldo Ugolotti

Re: [Pw_forum] Question on scaling of Quantum Espresso

The number of H\psi products, as well as the number of scf iterations, is not directly related to the size of the systems, but larger systems are often more difficult to converge than smaller ones, and there may be significant differences between "nasty" and "easy" systems. Paolo On Tue, Nov 8,

Re: [Pw_forum] Question on scaling of Quantum Espresso

Thank you very much again, this help is very useful. In this point I wonder if the (*N*h := number of *H*[image: $ \psi$] products needed by iterative diagonalization) depends on the size of the system, or it is more or less constant for different kinds of systems. Best regards 2016-11-08 12:58

[Pw_forum] wrong representation in qe-6.0

Hello community & developers, Performing phonons on gamma-boron at 30 GPa (using GGA), I have this message: from set_irr_sym_new : error # 2111 wrong representation I send down the atomic positions as I know from previous mail (Lorenzo Paulatto 2012-07-23) that you need some tests

Re: [Pw_forum] Question on scaling of Quantum Espresso

There is no similar page for the phonon code, but there is this remark: "*For phonon calculations, each of the 3Nat modes requires a time of the same order of magnitude of self-consistent calculation in the same system (possibly times a small multiple)." *More accurate estimates depend a lot upon

Re: [Pw_forum] Hot can I calculate band structure using PBE0

Dear Abdullah Well, actually you can't, as stated by the error message... Please read your-path-to-QE/Examples/PW/EXX_example/README HTH Giuseppe On Tuesday, November 08, 2016 10:51:26 AM Abdullah N. Albarakati wrote: > Dear Expert, > > I want to calculate band structure using PBE0, I have

Re: [Pw_forum] Question on scaling of Quantum Espresso

Thank you very much, prof. Giannozzi, that is what I was looking for. Do you know if a similar page exists for the ph.x code? Best regards 2016-11-08 11:38 GMT+01:00 Paolo Giannozzi : > You can find something here: >

[Pw_forum] Hot can I calculate band structure using PBE0

Dear Expert, I want to calculate band structure using PBE0, I have run scf calculation with uniform k-point generation, then I have run pw.x with "calculation=bands" , but I got the following response *** Atomic positions and unit cell

Re: [Pw_forum] Question on scaling of Quantum Espresso

Dear Federico Thank you very much for your message. Unfortunately these tests seem to measure the computing time as a function of the number of cores, and not as a function of the number of electrons//plane waves//etc. 2016-11-08 11:09 GMT+01:00 Federico Iori : > Hi

Re: [Pw_forum] Question on scaling of Quantum Espresso

Hi Pablo. Did you have a look at computational centers benchmark test? I can suggest you http://www.quantum-espresso.org/benchmarks/ www.hpc.cineca.it/content/quantumespresso-benchmark I am not sure they can provide all the info you are looking for regarding scaling vs all the parameters

[Pw_forum] Question on scaling of Quantum Espresso

Dear members of the Espresso community I would like to know how the total execution time of Quantum Espresso (pw.x and ph.x) scales with the different parameters of the system, like number of electrons, size of the box, ecutwfc, etc. It would be very useful for me to know in which parameters the