Re: [Pw_forum] Determining the value of emaxpos and eopreg

Hi, Thank for the description on how to select the values of emaxpos and eporeg, Is it possible to apply an electric field in the direction other than z, where there is no vacuum, and if so what would be the process of selecting the value of emaxpos and eporeg? As an example: a graphene

Re: [Pw_forum] error in compilation of WEST

Hi Eduardo West uses a lot of code from QE, but it is not distributed together with QE, so any change in the latter may break the former I don't know which version is compatible with which: please inquire with the authors of West, or try previous versions of QE until you find one that works

[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 =

Re: [Pw_forum] Error in UPF.F90 in Modules

I think this was fixed on Dec 20 On Wed, Dec 27, 2017 at 8:59 PM, Lorenzo Paulatto wrote: > I've found the same problem with ifort 14, it is a bug in the compiler > triggered by some recent changes in the subroutine that reads the > pseudopotentials. I found no other solution

[Pw_forum] Effective mass calculation- Reg.

Dear QE Experts, How to calculate effective mass of holes and electrons from the band structure? Is there any software or tool to find out this parameter from the band structure? Please assists me step by step. With warm regards Sudha Priyanka G Assistant Professor, Lady Doak College,

[Pw_forum] QUERY RELATED TO THE FERMI ENERGY?

Dear forum, THANKS FOR YOUR VALUABLE TIME FOR MY QUERY... I have face one query related to the Fermi energy...when i run the program for band structure then SCF file generated and in this output file Fermi energy is 10.9937 eV... then after i run the Fermi surfaces program again the SCF

Re: [Pw_forum] Effective mass calculation- Reg.

Hello, You may try the emc program and look at this page: https://github.com/afonari/emc HTH Pascal > Le 28 déc. 2017 à 11:12, Sudha Priyanka a écrit : > > Dear QE Experts, > How to calculate effective mass of holes and

[Pw_forum] Hybrid Calculation

Hello, I am attempting to run a hybrid scf calculation on a Pb doped V-oxide structure, and I have two questions. 1) In general, does my input file for such a calculation look correct? (input = below) 2) When running this calculation, I notice that my code crashes with the error "dexx is

Re: [Pw_forum] Effective mass calculation- Reg.

Dear Pascal, Is it suitable for Quantum Espresso?? With warm regards Sudha Priyanka G Assistant Professor, Lady Doak College, Madurai, Tamilnadu, India. On Thu, Dec 28, 2017 at 5:32 AM, pboulet wrote: > Hello, > > You may try the emc program and look at this

[Pw_forum] BUG in ph.x

When I try t do phonon caculations ph.x 6.2.1 (also 6.2) it dies after running most or all of the ireps with missing files: tack trace terminated abnormally. forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory

Re: [Pw_forum] Effective mass calculation- Reg.

I do not know… It is written:TODO: Quantum Espresso but perhaps it is done. Pascal Boulet — Professor in computational chemistry - DEPARTEMENT OF CHEMISTRY Aix-Marseille University - ST JEROME - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE Tél: +33(0)4 13 55 18 10 - Fax :