Hi, Fabrizio
I have successfully compiled libxc v4.3.4 with QE 6.4.1 by specifying the flags
in DFLAGS
DFLAGS = -D__LIBXC
-D__INTEL -D__FFTW3 -D__MPI -D__PARA
LD_LIBS =
-L/home/yons/codes/libxc-5.0.0/lib -lxcf90 -lxc
It seems that libxc v5.0.0 does not work with QE 6.5
Thanks
Jibiao Li
------------------ Original ------------------
From: "Fabrizio Ferrari"<ferrariruffino...@gmail.com>;
Date: Mon, Jun 22, 2020 04:48 PM
To: "Quantum ESPRESSO users Forum"<users@lists.quantum-espresso.org>;
Subject: Re: [QE-users] Error from calculations with NCPP+SCAN
Hello,
the compatibility check of QE with the latest version v5.0.0 of libxc is still
in progress. It will be set in the near future. For now I suggest you to keep
using v4.3.4.
I usually link libxc in QE by adding the flags in DFLAGS, IFLAGS and LD_LIBS in
the make.inc file (you can follow the comments inside) generated in the main
folder after the configuration.
If the problem persists, let us know.
Best regards,
Fabrizio
On Sun, Jun 21, 2020 at 12:19 PM Kamel Demmouche <kdemmou...@gmail.com>
wrote:
Dear user,
I compiled libxc 4.3.4 with q.e. 6.5 (develloper version) for metagga (scan)
purpose. It works nice with ONCPP pseudopotentiel. Please see if you don't have
compilation issues.
Best wishes !
K--
Am So., 21. Juni 2020 um 04:48 Uhr schrieb Jibiao Li <jibia...@foxmail.com>:
Dear All,
I am performing NEB calculations with NCPP+SCAN. I have installed libxc v.5.0
on my computer and specified the library path in the .bashrc file (export
LD_LIBRARY_PATH=/home/yons/codes/libxc-5.0.0/lib:$LD_LIBRARY_PATH
). However, the neb calculations still complain about libxc with the error
below:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 26
from SCAN meta-GGA : error
# 1
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 45
from SCAN meta-GGA : error
# 1
need LibXC v.3.0.1 or later
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Please help me resolve this error. Thank you so much!
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch',
string_method = 'neb',
nstep_path = 198,
ds
= 1.D0,
opt_scheme = 'broyden',
first_last_opt = .TRUE.,
num_of_images = 9,
k_max
= 0.6D0,
k_min
= 0.6D0,
CI_scheme = 'auto',
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'hdw',
outdir = './',
pseudo_dir = '/home/yons/pseudo/HGH',
/
&SYSTEM
ibrav = 8,
celldm(1) = 15.596671813,
celldm(2) = 1.154699881261,
celldm(3) = 2.876257,
nat = 51,
ntyp = 3,
ecutwfc = 49 ,
ecutrho = 411 ,
occupations = 'smearing' ,
degauss = 0.05D0 ,
smearing = 'methfessel-paxton' ,
vdw_corr = 'DFT-D',
input_dft = 'scan',
/
&ELECTRONS
electron_maxstep
= 199,
mixing_beta = 0.2D0 ,
diagonalization = 'david' ,
/
ATOMIC_SPECIES
O 15.999 O.pbe-hgh.UPF
H 1.0079 H.pbe-hgh.UPF
Pd 106.40 Pd.pbe-sp-hgh.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS angstrom
...
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS angstrom
...
LAST_IMAGE
ATOMIC_POSITIONS angstrom
...
END_POSITIONS
K_POINTS automatic
2 2 1 0 0 0
END_ENGINE_INPUT
END
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibia...@yznu.edu.cn, jibia...@foxmail.com, jibiao...@hotmail.com
Homepage: https://www.researchgate.net/profile/Jibiao_Li
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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users