Re: [Pw_forum] Version differences (4.2.1 to 5.1.2)

On Wed, May 27, 2015 at 11:08 PM, Eric Glen Suter wrote: I've been trying to compare them with some of the work of my predecessor > who ran these same kinds of calculations (on QE version 4.2.1). However, > using the same input file and pseudo potentials I find differences in

[Pw_forum] Version differences (4.2.1 to 5.1.2)

Hello all, I'm a beginning user of Quantum Espresso (version 5.1.2) and I'm currently studying cubic KNbO3. To that end, I've been running self-consistent plane-wave calculations and I've been trying to compare them with some of the work of my predecessor who ran these same kinds of

Re: [Pw_forum] subroutine error.f90? or error_handler.f90? for pw2abinit

thanks a lot Paolo I have tried to compile pw2abinit with the -I option (gfortran) pointing to the Modules/error_handler.o, and I get all sorts of fortran errors, "undefined reference to .." many things Manuel Dr Manuel Pérez Jigato, Chargé de Recherche Luxembourg Institute of Science and

Re: [Pw_forum] subroutine error.f90? or error_handler.f90? for pw2abinit

Modules/error_handler.f90 should be the right place Paolo On Wed, May 27, 2015 at 1:58 PM, Manuel Pérez Jigato wrote: > hello > > I am trying to locate the right subroutine in order to compile pw2abinit > The code seems to need an object file $espresso/flib/error.o,

Re: [Pw_forum] Problem with determination of U using linear response

Dear Matteo, Thanks for the clarification. > > I do not know the answer to your question (it probably depends on the > details of the DOS of your system) but the situation does not look tragic > to me. > I agree with you that the situation does not look tragic. What should one look for in the

Re: [Pw_forum] Ghost_atoms

On 27/05/2015 10:16, kai.tre...@chemie.tu-dresden.de wrote: > Hi all, > > I have a general question: Is it possible to use ghost atoms in a QE > calculation? > I want to calculate the magnetic shielding using GIPAW, but not just for > the atoms in the structure, but for any position in space. > >

Re: [Pw_forum] Problem with determination of U using linear response

Dear Prasenjit, I do not know the answer to your question (it probably depends on the details of the DOS of your system) but the situation does not look tragic to me. I guess you can always expect a departure from linearity when the perturbation grows bigger. typically I use values within -0.1

[Pw_forum] subroutine error.f90? or error_handler.f90? for pw2abinit

hello I am trying to locate the right subroutine in order to compile pw2abinit The code seems to need an object file $espresso/flib/error.o, although version 5.1.2 of quantum-espresso does not seem to have it I did find an error_handler.f90 and error_handler.o (I have already compiled

[Pw_forum] Ghost_atoms

Hi all, I have a general question: Is it possible to use ghost atoms in a QE calculation? I want to calculate the magnetic shielding using GIPAW, but not just for the atoms in the structure, but for any position in space. Best Regards, Kai ___ Pw_forum

Re: [Pw_forum] [*] Re: [qe-gpu]

Dear Filippo Thank you very much for your fast reply. I rerun configure and make after clean as you suggested.But now i am getting the following error rdiaghg.f90:78.22: END SUBROUTINE rdiaghg 1 Error: Expected label 'rdiaghg_compute' for END SUBROUTINE statement at (1)

[Pw_forum] Problem with determination of U using linear response

Dear all, I am using linear response to determine U for Fe. In my system, there are two types of Fe atom, one in which the Fe is in an O octahedron and the second in which it is in an O terahedron. When I am plotting the occupation number of the Fe d as a function of perturbation alpha (-0.2 .le.

Re: [Pw_forum] [qe-gpu]

Dear Anubhav, make sure you clean properly before re-run configure and make make -f Makefile.gpu distclean ./configure ... make -f Makefile.gpu pw-gpu F On May 27, 2015, at 8:54 AM, kanub...@iitk.ac.in wrote: > Dear QE users > > I was configuring qe-gpu 14.10.0 with espresso-5.1.2 on ubuntu

[Pw_forum] [qe-gpu]

Dear QE users I was configuring qe-gpu 14.10.0 with espresso-5.1.2 on ubuntu 14.04 .Serial Configuration was successful, but when i run makefile, it gives me the following error /usr/bin/ld: /home/anubhav/Downloads/espresso-5.1.2/GPU/..//qe-magma/lib/libmagma.a(ztrevc3_mt.o): undefined

[Pw_forum] HSE Elevated Electronic Temperatures

Hey, Is it possible to actually examine the hybrid functionals within espresso at elevated electronic temperatures? I've applied fermi-dirac broadening, and the relevant temperature I want (25,000 K converted to Ry), however again I'm getting a very strange behaviour when trying cut off