[QE-users] phonon pdos at GAMMA point

in advance, Farah Marsusi, Amirkabir University of Technology. -- This email was Anti Virus checked by Security Gateway. ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org

[QE-users] restart phonon calculations

​Dear Quantum Espresso users, Is there any way to restart phonon calculations (including Raman) after shutting off the computer unexpectedly. Many thanks, Marsusi, Amirkabir University of Technology, Tehran. -- This email was Anti Virus checked by Security Gateway.

Re: [QE-users] Odd number of electrons yields even total magnetization

​Dear Carlos, If everything in your input file is OK, when DFT suffers so much from self interaction error, e.g. for a highly correlated system, this may happen. Please see : " Carbon 144, 615 (2019). Best wishes, Farah. On Tue, 07/16/2019 09:34 AM, "Ayestaran Latorre, Carlos" wrote: >

[Pw_forum] pmw.x error

Dear experts, I am running pmw.x to generate Wannier functions to use in LDA+U. However, after building orbital bands and projectors the poormanwannier utility gives this error: Error in routine projection (147): too few bands Here are the proj.in and pmw.in files: prefix =

[Pw_forum] total energy in DFT+U

Dear all, I have done DFT+U calculations in a semi-empirical way by increasing U parameter until the magnetic moment (M) equal to experimental value was obtained along with a phase transition from metal to insulator, as seen in experiment. All physical findings are reasonable, except total

[Pw_forum] LDA+U PDOS

Dear Users, After successful calculations of scf and nscf procedures for graphene within DFT+U, QE complains when applying projwfc.x utility to calculate PDOS: "Error in routine set_hubbard_l (1): pseudopotential not yet inserted" Perhaps d-orbitals like symmetries for C hybridization be the

[Pw_forum] DFT+U+SOC

Dear Users, It seems the band structure calculation for DFT+U+SOC is not implemented yet in QE. So, I have done two separate scf runs both with DFT+SOC: first with automatic generation of k-points, second with the manually giving interested points for plotting band structure. All other

[Pw_forum] atomic magnetization

Dear pwscf users, Is there any flag to impose starting magnetization on each atom in a supercell. I only see on each species. Best regards, F. Marsusi, Department of Physics, Amirkabir University of Technology.​___ Pw_forum mailing list

[Pw_forum] GGA+U band structurs

Dear all, Both of "set_hubbard_l.f90" and also "tabd.f90" are working nicely for both scf and nscf runs after editing them for C and F atoms. Therefore, I could get the correction to the energy levels and magnetic comment using GGA+U. However, by executing bands.in to plot predicted GGA+U

Re: [Pw_forum] GGA+U

cules has been always > problematic due to the strong hybridization between C 2s and C 2p orbitals, > and to the application of the correction to 2p orbitals only. > HTH > Giuseppe > > On Friday, February 10, 2017 07:25:10 PM FARAH MARSUSI wrote: > > Dear all, > > > &g

[Pw_forum] GGA+U

Dear all, By GGA+U as implemented in QE, the correct magnetization (M) and band gap was obtained. The correct U value for each atom was obtained by intensive step by step runs to reach gradually the experimental M value, and therefore band gap. All results are OK till now (the U value itself

[Pw_forum] LDA+U for p orbitals

Dear all, Does LDA+U implemented in QE can work also for p orbitals? Best regards, F. Marsusi, Amirkabir University of Technology.​___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] hybrid functional

Dear all, Is it possible to use paw methods along with hybrid functionals as implemented in QE? Best regards, F. Marsusi, Amirkabir University of Technology.​___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] all-electrons calculations

Dear All, I could not find any documentation regarding paw method and descriptions of its input flags in QE. Would be very grateful, if introduce any. Best regards, F. Marsusi, Amirkabir University of Technology.​___ Pw_forum mailing list

Re: [Pw_forum] odd number of electrons and magnetization

Are you sure about the choice of the nqx variables? > What is the value of the magnetisation at PBE level? I would firstinvestigate > the latter, before moving to the PBE0 calculation. > Giovanni > > > On 16 Jan 2017, at 10:33, FARAH MARSUSI <mars...@aut.ac.ir>

[Pw_forum] odd number of electrons and magnetization

Dear QE users, The total magnetization of the system consist of one fluorine adatom on the graphene sheet in a 3 by 3 supercell obtained by both PBE and PBE0 is nearly zero. No fix magnetization imposed to system, in spite of the odd number of electrons, and let it to be determined during the