Hi Fabrizio,
Libxc is 4.3.4 as well. That is strange.
Actually, when I substitute "am05" by "pbe",it does use LibXC version of PBE:
============
Program PWSCF v.6.6 starts on 22Aug2020 at 10:20: 1
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 128 processor cores
Number of MPI processes: 128
Threads/MPI process: 1
MPI processes distributed on 4 nodes
K-points division: npool = 4
R & G space division: proc/nbgrp/npool/nimage = 32
Fft bands division: nmany = 1
Reading input from input.dat
Warning: card &CELL ignored
Warning: card / ignored
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
IMPORTANT: XC functional enforced from input :
Exchange-correlation= GGA_X_PBE+GGA_C_PBE
( 0 0 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
ELPA distributed-memory algorithm (size of sub-group: 5* 5 procs)
..........
23.08.2020, 00:33, "Fabrizio Ferrari" <[email protected]>:
Hello,I tried a couple of runs with your input dft and libxc4.3.4 and I did not face the error. Which libxc version are you using?The fact that it works by substituting am05 with pbe could just mean that the program just scans the 'pbe' word inside the string and uses the ordinary internal (in QE) pbe functional instead of the libxc one.Cheers,Fabrizio,On Sat, Aug 22, 2020 at 10:24 PM Sergey Lisenkov <[email protected]> wrote:Hello,I was under impression that if LibXC library is linked with QE, then you can use almost every available XC functional.I selected AM05 functional, but PW 6.6 version gives me this error:_______________________________________________%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%Error in routine set_dft_from_name (1):GGA_X_AM05 + GGA_C_AM05: unrecognized dft%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%Is it a wrong syntax (input_dft = 'GGA_X_AM05+GGA_X_AM05") or it is more to that? I don't think it is wrong, since changing AM05 by PBE in that string selects PBE functional from LibXC.Thanks,SergeyUSF
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