Hello QE community,
i am trying to obtain dynamics of my metallic system using cp.x code at
high temperature above 2000 K. these are input parameter
electron_dynamics = 'damp' with electron_damping = 0.0005
and for ions
ion_dynamics = 'verlet' with nose-hoover temperature frequency is 10 THz.
for
Dear Matteo,
I just tested with 22.04 and intel one API and the gitlab version with a
simple ./configure --prefix=... worked without issues. On an older machine
I had some obscure error related to git, which was simply solved by
updating git.
check if your LD_LIBRARY_PATH is properly set; I had
Thank you Paolo. I have just a small follow up question. Is ensemble_DFT
suitable only for cluster inside vacuum in a box, or slab inside vacuum in a
box?
Or, with very careful choice of inputs we can apply ensemble_DFT for 3D cases
too? For example; if I want to simulate a Cu supercell at 300
Dear Paolo,
Thank you for your reply. This does help over the first occurence of this
issue, however when libupf is later used in the compilation of pw.x it
crashes again
/usr/local/qe-7.1-intel21/src//upflib/libupf.a(sph_bes.o):/usr/local/qe-7.1-intel21/src/upflib/sph_bes.f90:62:
more undefined
On 06/10/2022 07:07, Christoph Wolf wrote:
virtual_v2.o: In function `MAIN__':
*/usr/local/qe-7.1-intel21/q-e-qe-7.1/upflib/virtual_v2.f90:102:
undefined reference to `for_stop_core_quiet'*
"virtual_v2.x" is the first executable that is produced when QE is
compiled. "touch" it so that compil
The latest development version does not compile FoX by default: does it
help? what is the error?
Paolo
On 06/10/2022 22:24, Matteo Cococcioni wrote:
Dear QE users,
has anybody managed to compile QE (any version) on a desktop with Ubuntu
22.04 (and intel compilers, mkl libraries)? Unfortunat
Thank you for reporting this. Some examples have been run years ago and
things have changed meanwhile
Paolo
On 06/10/2022 08:30, KRISHNENDU MUKHERJEE wrote:
Dear Community,
Few days back I wrote to this forum regarding the zero values of the
eigenvalues:
--
On 06/10/2022 09:18, Takahiro Chiba wrote:
It does not always happen. For example, no discrepancy was found with
the "ausurf" benchmark. Therefore, I expect there is something wrong
with my input rather than compile/install issues.
it's not necessarily something wrong in your input. Apparently
Dear QE users,
has anybody managed to compile QE (any version) on a desktop with Ubuntu
22.04 (and intel compilers, mkl libraries)? Unfortunately I had the bad
idea to upgrade Ubuntu to the latest version and the compilation stopped
working.
Apparently the problem is sort of known. So I'm just won
Dear Chris,
I have fixed the code and now it should work:
https://gitlab.com/QEF/q-e/-/merge_requests/1973/diffs
HTH
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switze
Hi all,
It does not always happen. For example, no discrepancy was found with
the "ausurf" benchmark. Therefore, I expect there is something wrong
with my input rather than compile/install issues.
---Sender---
Takahiro Chiba
Grad. school of chem. sci. and eng., Hokkaido Univ.
Group: https://w
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