Hi, All
My NEB calculations with the the parameters below go smoothly
vdw_corr
= 'grimme-d2' ,
but when I tried to perform NEB calculations with the following parameters
vdw_corr
= 'grimme-d3' ,
but the program stopped and gave the error below. The input file is listed. How
should I resolve this problem?
Program NEB v.6.7MaX starts on 8Apr2021 at 16:15:41
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), running on 24
processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage
= 24
parsing_file_name: hdw.neb.inp
Reading input from pw_1.in
file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P
renormalized
file H.pbe-kjpaw_psl.0.1.UPF: wavefunction(s) 1S
renormalized
file Pd.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S
4D renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= SLA+PW+OBK8+P86
( 1 4 23 1 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
--------------------------------------------
Parameters for DFT-D3 Dispersion Correction:
--------------------------------------------
Reference C6 values for interpolation:
atom Coordination number
C6
H
0.912 6.05
H
0.000 15.18
O
0.000 31.01
O
0.993 25.63
O
1.989 20.74
Pd
0.000 1217.01
Pd
1.863 573.90
Pd
5.710 531.75
Values used:
atom Coordination
number R0_AB[au] C6 C8
program stopped due to: functional name unknown
program stopped due to: functional name unknown
program stopped due to: functional name unknown
program stopped due to: functional name unknown
program stopped due to: functional name unknown
program stopped due to: functional name unknown
program stopped due to: functional name unknown
program stopped due to: functional name unknown
program stopped due to: functional name unknown
program stopped due to: functional name unknown
program stopped due to: functional name unknown
program stopped due to: functional name unknown
program stopped due to: functional name unknown
program stopped due to: functional name unknown
program stopped due to: functional name unknown
program stopped due to: functional name unknown
program stopped due to: functional name unknown
program stopped due to: functional name unknown
program stopped due to: functional name unknown
BEGIN
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 = 11,
k_max
= 0.6D0,
k_min
= 0.6D0,
CI_scheme = 'auto',
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = 'hdw',
outdir = './',
pseudo_dir = '/GFPS8p/shn003/pseudo' ,
/
&SYSTEM
ibrav = 4,
celldm(1) = 15.929830662,
celldm(3) = 3.30768592,
nat = 39,
ntyp = 3,
ecutwfc = 49 ,
ecutrho = 411 ,
occupations = 'smearing' ,
degauss = 0.05D0 ,
smearing = 'methfessel-paxton' ,
input_dft = 'sla+pw+obk8+p86',
vdw_corr = 'grimme-d3' ,
/
&ELECTRONS
electron_maxstep = 299,
mixing_beta = 0.2D0 ,
diagonalization = 'david' ,
/
ATOMIC_SPECIES
O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF
H 1.0079 H.pbe-kjpaw_psl.0.1.UPF
Pd 106.40 Pd.pbe-n-kjpaw_psl.1.0.0.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS angstrom
H
0.7732521867
5.6371760314 9.3289503919
H
0.7722698171
4.0982334506 9.3278512343
O
0.1715563890
4.8680942596 9.3464327196
Pd
-0.0175303681
0.0015594779 6.8768483733
Pd
-2.8551417192
4.8682296408 6.8675496435
Pd
5.6035594783
0.0006419052 6.8717368298
Pd
2.7834297962
4.8677192832 6.8728695609
Pd
-1.4291971180
2.4166870853 6.8690467718
Pd
4.1976043804
2.4331824206 6.8747983066
Pd
1.3886481901
2.4344928528 6.8708652939
Pd
2.7837857999
0.0188620972 6.8682659097
Pd
-0.0551097945
4.8683868875 6.8741603609
Pd
0.0000000000
0.0000000000 0.0000000000 0
0 0
Pd
-2.8099009270
4.8668911700 0.0000000000 0
0 0
Pd
5.6198018540
0.0000000000 0.0000000000 0
0 0
Pd
2.8099009270
4.8668911700 0.0000000000 0
0 0
Pd
2.8099009270
1.6222970570 2.2942745000 0
0 0
Pd
0.0000000000
6.4891882270 2.2942745000 0
0 0
Pd
0.0000000000
3.2445941130 4.5885489990 0
0 0
Pd
5.6198018540
3.2445941130 4.5885489990 0
0 0
Pd
-1.4049504640
2.4334455850 0.0000000000 0
0 0
Pd
4.2148513910
2.4334455850 0.0000000000 0
0 0
Pd
1.4049504640
4.0557426420 2.2942745000 0
0 0
Pd
1.4049504640
0.8111485280 4.5885489990 0
0 0
Pd
-1.4049504640
5.6780396980 4.5885489990 0
0 0
Pd
7.0247523180
0.8111485280 4.5885489990 0
0 0
Pd
4.2148513910
5.6780396980 4.5885489990 0
0 0
Pd
1.4049504640
2.4334455850 0.0000000000 0
0 0
Pd
-1.4049504640
4.0557426420 2.2942745000 0
0 0
Pd
4.2148513910
4.0557426420 2.2942745000 0
0 0
Pd
4.2148513910
0.8111485280 4.5885489990 0
0 0
Pd
1.4049504640
5.6780396980 4.5885489990 0
0 0
Pd
2.8099009270
0.0000000000 0.0000000000 0
0 0
Pd
-0.0000000000
4.8668911700 0.0000000000 0
0 0
Pd
-0.0000000000
1.6222970570 2.2942745000 0
0 0
Pd
-2.8099009270
6.4891882270 2.2942745000 0
0 0
Pd
5.6198018540
1.6222970570 2.2942745000 0
0 0
Pd
2.8099009270
6.4891882270 2.2942745000 0
0 0
Pd
2.8099009270
3.2445941130 4.5885489990 0
0 0
LAST_IMAGE
ATOMIC_POSITIONS angstrom
H
3.4499239762
5.6377348817 9.3260575484
H
3.4408583460
4.0977051737 9.3250953653
O
2.8668984993
4.8680459378 9.3454755033
Pd
0.0256278270
0.0192486174 6.8685945671
Pd
-2.7640583908
4.8681895736 6.8679430776
Pd
5.6360027054
0.0000461678 6.8719390616
Pd
2.8668984993
4.8685434926 6.8743573252
Pd
-1.3880054506
2.4331683556 6.8752198973
Pd
4.2389485839
2.4161707141 6.8693749593
Pd
1.4208524299
2.4351327258 6.8711300023
Pd
2.8272497162
0.0014869205 6.8772505637
Pd
0.0271545824
4.8675853735 6.8731795722
Pd
0.0000000000
0.0000000000 0.0000000000 0
0 0
Pd
-2.8099009270
4.8668911700 0.0000000000 0
0 0
Pd
5.6198018540
0.0000000000 0.0000000000 0
0 0
Pd
2.8099009270
4.8668911700 0.0000000000 0
0 0
Pd
2.8099009270
1.6222970570 2.2942745000 0
0 0
Pd
-0.0000000000
6.4891882270 2.2942745000 0
0 0
Pd
0.0000000000
3.2445941130 4.5885489990 0
0 0
Pd
5.6198018540
3.2445941130 4.5885489990 0
0 0
Pd
-1.4049504640
2.4334455850 0.0000000000 0
0 0
Pd
4.2148513910
2.4334455850 0.0000000000 0
0 0
Pd
1.4049504640
4.0557426420 2.2942745000 0
0 0
Pd
1.4049504640
0.8111485280 4.5885489990 0
0 0
Pd
-1.4049504640
5.6780396980 4.5885489990 0
0 0
Pd
7.0247523180
0.8111485280 4.5885489990 0
0 0
Pd
4.2148513910
5.6780396980 4.5885489990 0
0 0
Pd
1.4049504640
2.4334455850 0.0000000000 0
0 0
Pd
-1.4049504640
4.0557426420 2.2942745000 0
0 0
Pd
4.2148513910
4.0557426420 2.2942745000 0
0 0
Pd
4.2148513910
0.8111485280 4.5885489990 0
0 0
Pd
1.4049504640
5.6780396980 4.5885489990 0
0 0
Pd
2.8099009270
0.0000000000 0.0000000000 0
0 0
Pd
0.0000000000
4.8668911700 0.0000000000 0
0 0
Pd
0.0000000000
1.6222970570 2.2942745000 0
0 0
Pd
-2.8099009270
6.4891882270 2.2942745000 0
0 0
Pd
5.6198018540
1.6222970570 2.2942745000 0
0 0
Pd
2.8099009270
6.4891882270 2.2942745000 0
0 0
Pd
2.8099009270
3.2445941130 4.5885489990 0
0 0
END_POSITIONS
K_POINTS automatic
4 4 1 0 0 0
END_ENGINE_INPUT
END
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