[QE-users] Calculations with van der Waals correction stopped with an error
Jibiao Li
jibiaoli at foxmail.com
Thu Apr 8 10:36:33 CEST 2021
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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