[QE-users] Calculations with van der Waals correction stopped with an error
Michal Krompiec
michal.krompiec at gmail.com
Thu Apr 8 15:14:38 CEST 2021
Hi Jibiao,
You can also add DFT-D3 or DFT-D4 corrections using ASE, see
https://wiki.fysik.dtu.dk/ase/ase/calculators/dftd3.html and
https://github.com/dftd4/dftd4/tree/main/python
Thus you won't be limited by the parameters from QE but can use any
functional parametrized in the official DFTD3 and DFTD4 codes.
Best regards,
Michal Krompiec, Merck Electronics
On Thu, 8 Apr 2021 at 09:37, Jibiao Li <jibiaoli at foxmail.com> wrote:
> 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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