[QE-users] Run error of M06 exchange with libxc 4.3.4
Jibiao Li
jibiaoli at foxmail.com
Thu Dec 8 12:43:56 CET 2022
Dear All,
I try to use M06 exchange in libxc 4.3.4 by specifying input_dft='MGGA_C_M06', but the run complains that " It looks like one or more Libxc names have been put as input, but since v7.0 the index notation only is allowed. Check the QE user guide or the comments in this routine."
The problem is that I can find any index notation for this exchange. Any idea to resolve this error?
Program NEB v.7.1 starts on 8Dec2022 at 19:34:40
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);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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), running on 52 processors
MPI processes distributed on 1 nodes
182918 MiB available memory on the printing compute node when the environment starts
Parsing file: hop.neb.inp
Reading input from pw_1.in
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine matching_shortIDs (1):
It looks like one or more Libxc names have been put as input, but since v7.0 the index notation only is allowed. Check the QE user guide or the comments in this routine.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'from_scratch',
string_method = 'neb',
nstep_path = 798,
ds = 1.D0,
opt_scheme = 'broyden',
first_last_opt = .TRUE.,
minimum_image = .TRUE.,
num_of_images = 11,
k_max = 0.7D0,
k_min = 0.5D0,
CI_scheme = 'auto',
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'hop',
outdir = './',
pseudo_dir = '/home/jibiaoli/pseudo/ONCV' ,
/
&SYSTEM
ibrav = 4,
celldm(1) = 15.929074771,
celldm(3) = 3.14,
nat = 39,
ntyp = 3,
ecutwfc = 79 ,
ecutrho = 311 ,
input_dft = 'MGGA_C_M06',
occupations = 'smearing' ,
degauss = 0.05D0 ,
smearing = 'marzari-vanderbilt' ,
/
&ELECTRONS
electron_maxstep = 299,
mixing_beta = 0.2D0 ,
diagonalization = 'david' ,
/
ATOMIC_SPECIES
O 15.999 H.pbe-hgh.UPF
H 1.0079 O.pbe-hgh.UPF
Pd 106.40 Pd.pbe-sp-hgh.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS angstrom
H 0.7787112809 5.6416135430 9.4721629960
H 0.7774029326 4.0914558726 9.4722924978
O 0.1994593648 4.8670085228 9.3351134888
Pd -0.0017816645 0.0013044354 6.9053999358
Pd -2.8191098005 4.8683200447 6.8943151399
Pd 5.6234048226 0.0074194591 6.8926553912
Pd 2.8174768399 4.8676750917 6.8896966295
Pd -1.4080334387 2.4262644336 6.8941973013
Pd 4.2134256701 2.4335831018 6.9019738963
Pd 1.4079822956 2.4267321115 6.8923068605
Pd 2.8043957155 0.0081358348 6.8941605995
Pd -0.0071053408 4.8683483972 6.9274888902
Pd 0.0000000000 3.2444308140 4.5883180590 0 0 0
Pd 5.6195190110 3.2444308140 4.5883180590 0 0 0
Pd 1.4048797530 0.8111077030 4.5883180590 0 0 0
Pd -1.4048797530 5.6777539240 4.5883180590 0 0 0
Pd 7.0243987640 0.8111077030 4.5883180590 0 0 0
Pd 4.2146392590 5.6777539240 4.5883180590 0 0 0
Pd 4.2146392590 0.8111077030 4.5883180590 0 0 0
Pd 1.4048797530 5.6777539240 4.5883180590 0 0 0
Pd 2.8097595060 3.2444308140 4.5883180590 0 0 0
Pd 2.8097595060 1.6222154070 2.2941590300 0 0 0
Pd 0.0000000000 6.4888616280 2.2941590300 0 0 0
Pd 1.4048797530 4.0555385170 2.2941590300 0 0 0
Pd -1.4048797530 4.0555385170 2.2941590300 0 0 0
Pd 4.2146392590 4.0555385170 2.2941590300 0 0 0
Pd 0.0000000000 1.6222154070 2.2941590300 0 0 0
Pd -2.8097595060 6.4888616280 2.2941590300 0 0 0
Pd 5.6195190110 1.6222154070 2.2941590300 0 0 0
Pd 2.8097595060 6.4888616280 2.2941590300 0 0 0
Pd 0.0000000000 0.0000000000 0.0000000000 0 0 0
Pd -2.8097595060 4.8666462210 0.0000000000 0 0 0
Pd 5.6195190110 0.0000000000 0.0000000000 0 0 0
Pd 2.8097595060 4.8666462210 0.0000000000 0 0 0
Pd -1.4048797530 2.4333231100 0.0000000000 0 0 0
Pd 4.2146392590 2.4333231100 0.0000000000 0 0 0
Pd 1.4048797530 2.4333231100 0.0000000000 0 0 0
Pd 2.8097595060 0.0000000000 0.0000000000 0 0 0
Pd 0.0000000000 4.8666462210 0.0000000000 0 0 0
LAST_IMAGE
ATOMIC_POSITIONS angstrom
H 3.5944112809 5.6416135430 9.4721629960
H 3.5944029326 4.0914558726 9.4722924978
O 3.0164593648 4.8670085228 9.3351134888
Pd -0.0017816645 0.0013044354 6.9053999358
Pd -2.8191098005 4.8683200447 6.8943151399
Pd 5.6234048226 0.0074194591 6.8926553912
Pd 2.8174768399 4.8676750917 6.8896966295
Pd -1.4080334387 2.4262644336 6.8941973013
Pd 4.2134256701 2.4335831018 6.9019738963
Pd 1.4079822956 2.4267321115 6.8923068605
Pd 2.8043957155 0.0081358348 6.8941605995
Pd -0.0071053408 4.8683483972 6.9274888902
Pd 0.0000000000 3.2444308140 4.5883180590 0 0 0
Pd 5.6195190110 3.2444308140 4.5883180590 0 0 0
Pd 1.4048797530 0.8111077030 4.5883180590 0 0 0
Pd -1.4048797530 5.6777539240 4.5883180590 0 0 0
Pd 7.0243987640 0.8111077030 4.5883180590 0 0 0
Pd 4.2146392590 5.6777539240 4.5883180590 0 0 0
Pd 4.2146392590 0.8111077030 4.5883180590 0 0 0
Pd 1.4048797530 5.6777539240 4.5883180590 0 0 0
Pd 2.8097595060 3.2444308140 4.5883180590 0 0 0
Pd 2.8097595060 1.6222154070 2.2941590300 0 0 0
Pd 0.0000000000 6.4888616280 2.2941590300 0 0 0
Pd 1.4048797530 4.0555385170 2.2941590300 0 0 0
Pd -1.4048797530 4.0555385170 2.2941590300 0 0 0
Pd 4.2146392590 4.0555385170 2.2941590300 0 0 0
Pd 0.0000000000 1.6222154070 2.2941590300 0 0 0
Pd -2.8097595060 6.4888616280 2.2941590300 0 0 0
Pd 5.6195190110 1.6222154070 2.2941590300 0 0 0
Pd 2.8097595060 6.4888616280 2.2941590300 0 0 0
Pd 0.0000000000 0.0000000000 0.0000000000 0 0 0
Pd -2.8097595060 4.8666462210 0.0000000000 0 0 0
Pd 5.6195190110 0.0000000000 0.0000000000 0 0 0
Pd 2.8097595060 4.8666462210 0.0000000000 0 0 0
Pd -1.4048797530 2.4333231100 0.0000000000 0 0 0
Pd 4.2146392590 2.4333231100 0.0000000000 0 0 0
Pd 1.4048797530 2.4333231100 0.0000000000 0 0 0
Pd 2.8097595060 0.0000000000 0.0000000000 0 0 0
Pd 0.0000000000 4.8666462210 0.0000000000 0 0 0
END_POSITIONS
K_POINTS automatic
4 4 1 0 0 0
END_ENGINE_INPUT
END
Regards
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Scopus Research ID: 54944118000
Web of Science Research ID: F-1905-2016
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