Hello,
exporting to LD_LIBRARY_PATH the path to that file should work:
export LD_LIBRARY_PATH=path_to_libmkl_scalapack.
Cheers,
Fabrizio
CNR IOM
From: users on behalf of Riccardo
Piombo uniroma1 via users
Sent: Wednesday, November 16, 2022 2:59 PM
To: user
Hi Riccardo
LD_LIBRARY_PATH is an environmental variable which contains the paths where to
look for during execution when dynamical libraries are needed.
So after compilation (which you did smoothly I guess), just locate the file
libmkl_scalapack_lp64.so. Type from shell:
locate libmkl_scalapa
Hello,
I guess the error is coming from the fact that you have two different xc
functionals coming from the two pseudos (PBE and PBESOL), so the program
doesn't know which one to choose.
Cheers,
Fabrizio
From: users on behalf of Levin
Rojas, Natalia
Sent: Tues
Hello,
I run sometimes QE on my laptop with the gtx 1050 (mainly for debugging). You
just need to download the hpc_sdk toolkit. Of course you are limited to small
calculations and I often find troubles when I try to run 2+ MPI on the same
GPU. But you can certainly give it a try.
Cheers,
Fabriz
orno 6 dic 2022, alle ore 09:58, Fabrizio Ferrari Ruffino
ha scritto:
Hello,
I run sometimes QE on my laptop with the gtx 1050 (mainly for debugging). You
just need to download the hpc_sdk toolkit. Of course you are limited to small
calculations and I often find troubles when I try to run 2+ MPI o
Dear Jibiao,
I stress the following lines from the user guide:
The complete list of libxc functionals (and their IDs) is available at:
https://www.tddft.org/programs/libxc/functionals/
So you can find there the IDs to put in the index notation.
Cheers,
Fabrizio
So you start from the scratch of the index notation:
XC-000i-000i-000i-000i-000i-000i
The first slot is for LDA-exchange, the second LDA correlation, the third GGA
exchange, then GGA correlation, MGGA exchange and MGGA correlation.
Now, you want to use the MGGA_C_M06 (with no exchange?) which has
Hi Ricardo,
I don't know well the rVV10 functional, however, as it is implemented now in
QE, the b_parameter is set to 15.7 whenever a MGGA term is present. However, if
you want to change the b_parameter, just go to line 933 of Modules/funct.f90
and set the value you want. Then of course recompi
Hello,
are you sure Libxc was correctly linked when compiling QE?
In case, details on how to link it are present in the user_guide (Doc folder).
Cheers,
Fabrizio
From: users on behalf of Jibiao Li
Sent: Wednesday, December 21, 2022 6:40 AM
To: users
Subject: [Q
Hello,
I am not sure what you mean with self-consistent calculated parameters.
The ones you see in xc-infos.x are the default values of the libxc-functional
external parameters, as you said. Maybe you mean that some of these parameters
can be 'iteration dependent'? Can you point the equations in
Hi Michele,
which version of Libxc did you use?
I suspect you are using the develop one, for which compatibility with QE cannot
be ensured, for obvious reasons.
I recommend you tu use the latest release, e.g. 6.1.0
Best,
Fabrizio
CNR-IOM
From: users on behalf of
Hello,
are you using dftd3? If so, which dftd3_version (input file)?
Only some selected functionals are allowed with dftd3, scan is usable with
version 4 only.
Cheers,
Fabrizio
From: users on behalf of Monteiro
Campos de Melo, P.M. (Pedro) via users
Sent: Monda
Hello,
there is a bug in QE version 7.2 for exchange_only functionals in libxc, that
has been fixed in the develop version.
If you do not want to download the develop branch, tou just have to add the two
following lines:
* xcoef=1.d0
* if (ishybrid .and. exx_started .and. exx_fraction>0.
Hello,
the file CMakeLists.txt is related to the CMake builder, which you are not
using (you are using autotools), so it does not help. Try to change the
configure option like this:
--with-libxc-prefix=/usr/local/libxc
so no /lib/
Also, if you need to use a libxc gga_x functional be aware of thi
Hello,
this is a combination of dfts rarely used with QE and whose choice has been
enabled fairly recently. However it should be possible to use it in PP runs too.
For some reasons in PP runs such as dos.x, a functional with a VV10 term, when
detected, is converted in its standard form (the one y
2023 11:52 PM
To: Fabrizio Ferrari Ruffino ;
users@lists.quantum-espresso.org
Subject: Re: [QE-users] SCAN Functional not recognized in DOS.x
Hello Dr Ruffino,
Thank you so much for the advice! After applying changes to the funct.f90, do I
need to compile everything with 'make all' aga
in terms of results, because the pw runs
are correct anyway, and the dos run does not compute xc functionals.
Best,
Fabrizio
From: Jing Lian Ng
Sent: Tuesday, September 19, 2023 9:16 PM
To: Fabrizio Ferrari Ruffino ;
users@lists.quantum-espresso.org
Subject:
Hello,
'VDW1' is a Van-der-Waals contribution only, in order to get a consistent dft
you should also add the LDA/GGA terms, for example 'sla+pw+revx+vdw1'.
Regarding the energy graph, I would try a smaller convergence threshold
(conv_thr) first.
Cheers,
Fabrizio
CNR-IOM
_
Hi,
there are a few minor FFTXlib calls somewhere in QE which are still on CPU,
therefore it is better to have a CPU fft backend enabled too. Whether to use
the internal one or FFTW3 should not make much difference, since all the main
stuff runs on gpu (therefore calling cuFFT).
In a CPU run t
rs,
Fabrizio
From: Mauro Francesco Sgroi
Sent: Friday, August 2, 2024 2:35 PM
To: Fabrizio Ferrari Ruffino
Cc: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Help for compilation with Nvidia HPC SDK
Dear Fabrizio,
thanks a lot for the explanation.
I was unsure about how t
Dear Banhi,
this is the file you were looking for. However, I strongly suggest you to get a
newer (ideally the latest) QE release, since there have been a lot of changes
in the dft part since v6.7, including the management of the libxc external
parameters which now should be simpler (you can hav
Dear Roman,
I suggest you to switch to a more recent version of QE (7.1 is the latest)
since there have been major changes in the XC part of QE starting from v6.8.
Now all the XC related routines (except vdW) are in a separate library, XClib.
The hybrid functionals, as all the others, are compute
where it is multiplied by exx_fraction?
All the best,
Dr. Roman Voronkov
P.N. Lebedev Physical Institute of RAS
P.S. Forgot to specify letter subject, sorry.
26.07.2022, 14:36, "Fabrizio Ferrari Ruffino" :
Dear Roman,
I suggest you to switch to a more recent version of QE (7.1 is
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