[Pw_forum] Cannot obtained all expected eigenvalues

Dear all, Now I am calculating the electronic structure of Formamidinium Lead Iodide. In scf calculation, I already have changed the value of 'verbosity' to 'high' in order to print out all eigenvalues. From the interactive plotband.x bin command, I apply the value of the shown Emin and Emax

Re: [Pw_forum] Spin-Polarized NEB

Dear Giuseppe, The ethylene rotation example you mentioned is very interesting. I wonder if there is a reference you recommend that carefully analyzed this case with DFT or other quantum chemical approaches. Best Regards, Mostafa MIT ___

Re: [Pw_forum] Charge analysis in QE

Dear Giuseppe, Thanks for your replay. I tried bader charge analysis, but have a concern about it. I used cartesian coordinates in my pw.x input file. I noticed that the coordinate systems in the output files of pp.x (fileout and.cube ) are different. "fileout" shows crystal coordinates

[Pw_forum] metal-semiconductor interface

Hello, This is not exactly a question on QE but a general question on computing electrostatic potential near a metal-semiconductor interface using DFT. I would really appreciate thoughts from the QE community. There exists a lot of DFT papers that plot the electrostatic potential near a

Re: [Pw_forum] Charge analysis in QE

Dear Chi-Ta Yang > For the charge analysis in QE, is it fine to use the charge values from the > .out files? No, it is a fast on-the-fly calculation. You can post-process your results a) with projwfc.x to obtain Lowdin charges or b) with pp.x to export the total charge density as a .cube

[Pw_forum] Charge analysis in QE

Dear All, For the charge analysis in QE, is it fine to use the charge values from the .out files? (below) If yes, do you recommend to use high K point for a better quality of these values or other recommendations? What kind of charge is this (ex: bader...) ? Magnetic moment per site:

Re: [Pw_forum] Spin-Polarized NEB

Dear Victor I see two levels at which your question can be answered. At a technical level, the pw.x code (the "engine" of neb.x) starts from scratch the scf cycle of every image. If all your images converge the first scf iteration to a non-magnetic state then a) they will propagate the

Re: [Pw_forum] Problem with QE-5.2.1 in building exx routines

On 8 Feb 2016 11:41 a.m., "Mahmoud Payami Shabestari" wrote: > > Ciao Paolo, > Thank you very much for your reply. > As it is mentioned in the UG-5.3.0, "Also, compilers that do not support intrinsic calls flush, get_environment_variable,get_command_argument,

Re: [Pw_forum] Enquiry about the Pseudopotential

Dear Kieran You can use and mix different kinds of pseudopotential. But you should know why they are different, and this I'm afraid that you cannot learn by asking to the mailing list... However, non collinear calculations are not the best kind of calculation to start with for a newbie. HTH

[Pw_forum] Spin-Polarized NEB

Hello, I'm doing a NEB calculation for a reaction where I suspect that the transition state might be paramagnetic. In the "engine_input" section I set 'nspin=2', and I set a non-zero starting magnetization for one of the atom types. In the first SCF cycle of the first NEB iteration the

[Pw_forum] dos problem

hi.dear all how can i determine the dx , dy , dz , from dos output like this ? # E (eV) ldosup(E) ldosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) -89.305 0.974E-09 0.000E+00 0.974E-09 0.000E+00 0.196E-13 0.000E+00

Re: [Pw_forum] Problem with QE-5.2.1 in building exx routines

Ciao Paolo, Thank you very much for your reply. As it is mentioned in the UG-5.3.0, "Also, compilers that do not support intrinsic callsflush,get_environment_variable,get_command_argument,command_argument_countare no longer supported since v.5.2.1.", the old compiler complains about "internal

Re: [Pw_forum] Problem with QE-5.2.1 in building exx routines

Hi Mahmoud, it depends upon the kind of problem. If it is an "internal compiler error", there is little that can be done. What does the old compiler complain about exactly? Paolo Dear QE users and developers, Kindly, I encountered with some problems in compiling the CP package using Intel

[Pw_forum] Enquiry about the Pseudopotential

Dear All, I am a new user of Quantum Espresso code. I have carbon, hydrogen and bismuth atoms in my system and want to do the non-collinear calculation. Can I use C.pbe-mt_fhi.UPF, H.pbe-kjpaw.UPF and Bi_MT_PBE.UPF as the pseudopotentials for these three atoms when calculating the band