Re: [QE-users] LIBXC versus internal QE functionals

On 5/26/24 23:20, Abdesalem Houari via users wrote: After checking well the exchange-correlation document (Modules/funct.f90), my first issue seems resolved. and the second as well: absolute energies depend upon the pseudopotentials Paolo I found that "pbe"   = "sla+pw+pbx+pbc" (= XC-001I

Re: [QE-users] LIBXC versus internal QE functionals

Dear All, I'm sorry, I have written my previous email in rush !After checking well the exchange-correlation document (Modules/funct.f90), my first issue seems resolved. I found that "pbe"   = "sla+pw+pbx+pbc" (= XC-001I-004I-003I-004I-000I-000I).So the true PBE needs, not only "pbx" exchange +

[QE-users] LIBXC versus internal QE functionals

Dear All, I wanted to do a calculation test using PBE-functional from LIBXC and compare it to the internal QE one. As a test, I opted for body centered cubic (bcc) iron. I'm a bit puzzled by the differences in the results. - First, for PBE from LIBXC, following the QE user-guide on how to use LIB

Re: [QE-users] libxc needed for this functional - QE bulid with libxc

en the help file: /usr/share/openmpi/help-mpi-api.txt: No such file or directory. Sorry! From: Paolo Giannozzi Sent: Tuesday, December 19, 2023 12:01 PM To: Quantum ESPRESSO users Forum Cc: Husak Michal Subject: Re: [QE-users] libxc needed for this func

Re: [QE-users] libxc needed for this functional - QE bulid with libxc

, December 19, 2023 12:01 PM To: Quantum ESPRESSO users Forum Cc: Husak Michal Subject: Re: [QE-users] libxc needed for this functional - QE bulid with libxc On 12/17/23 10:16, Husak Michal via users wrote: > We had de-facto stopped QE usage, because from the version 7.0 QE support for &g

Re: [QE-users] libxc needed for this functional - QE bulid with libxc

or what you see. Michal Husak From: chan yong keat Sent: Sunday, December 17, 2023 8:53:50 AM To: users@lists.quantum-espresso.org; Husak Michal Subject: Re: [QE-users] libxc needed for this functional - QE bulid with libxc Hi Mr Michal Husak, I have pro

Re: [QE-users] Libxc

, 2023 7:20:43 PM To: users@lists.quantum-espresso.org Subject: [QE-users] Libxc Hello, anyone has idea how to link libxc with quantum 7.2 espresso package I have this error " chekind for libxc...no(-I/path/to/libxc/include -L/path/to/libxc//lib -lxcf03 -lxc) T

[QE-users] Libxc

Hello, anyone has idea how to link libxc with quantum 7.2 espresso package I have this error " chekind for libxc...no(-I/path/to/libxc/include -L/path/to/libxc//lib -lxcf03 -lxc) Thanks --- Dr BOUCHERDOUD Ahmed. Maitre de confér

Re: [QE-users] libxc needed for this functional - QE bulid with libxc

Paolo , you are right ... It is required to add all 3 option in the ./configure to make the build correct --with-libxc(yes|no) Use libXC for some XC functionals (default: no) --with-libxc-prefix=DIR Directory where libxc was installed. --with-libxc-inc

Re: [QE-users] libxc needed for this functional - QE bulid with libxc

> > The final binary differs from the one build without libxc so the > libxc linking was hopefully successful ... it wasn't: Error in routine set_dft_from_name (2): > libxc needed for this functional Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ.

Re: [QE-users] libxc needed for this functional - QE bulid with libxc

Hello, I suggest you to have a look at section 2.6.1 of the user_guide (Doc folder) and try the options suggested. If you still have troubles let me know. Cheers, Fabrizio On Wed, Dec 8, 2021 at 3:57 PM Michal Husak wrote: > Hi > > I had successfully compiled libxc and than recompiled QE 6.8 w

[QE-users] libxc needed for this functional - QE bulid with libxc

Hi I had successfully compiled libxc and than recompiled QE 6.8 with the --with-libxc-include=\opt\etsf option of the ./configure The final binary differs from the one build without libxc so the libxc linking was hopefully successful ... After requesting SCAN functional I sill get fol

Re: [QE-users] libxc functionals not listed in Modules/funct.f90, HLE16

Dear Fabrizio, Thank you very much! Best, Michal On Sun, 26 Apr 2020 at 18:31, Fabrizio Ferrari wrote: > Hello, > in general yes, but how depends a bit on the version you are using. In 6.5 > it is sufficient to enforce it from input by putting > input_dft='GGA_XC_HLE16' in &system in the input

Re: [QE-users] libxc functionals not listed in Modules/funct.f90, HLE16

Hello, in general yes, but how depends a bit on the version you are using. In 6.5 it is sufficient to enforce it from input by putting input_dft='GGA_XC_HLE16' in &system in the input file. However I recommend you to use the develop version of QE, since there is a quite recent factor 2 correction

[QE-users] libxc functionals not listed in Modules/funct.f90, HLE16

Dear all, is it possible to use libxc functionals not listed in Modules/funct.f90? If so, how? Specifically, I’d like to try HLE16 (GGA_XC_HLE16 (id=545) in libxc). Thanks, Michal Krompiec Merck KGaA ___ Quantum ESPRESSO is supported by MaX (www.max-centr