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 the
> total energy
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 calculatio
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 Te
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, although
> version 5.1.2 of
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 D
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.
>
> B
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 and
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 quantum-e
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
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)
rdi
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.
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
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