[QE-users] Calculations with van der Waals correction stopped with an error
Fabrizio Ferrari
ferrariruffino.fz at gmail.com
Thu Apr 8 12:51:15 CEST 2021
Hello,
by having a look at the dft-d3 code (subroutine 'setfuncpar' in 'core.f90')
I see that the functional you enforced, which corresponds to the 'optbk88'
dft shortname is not available. I don't know if it can be added
straightforwardly or not. I will have a look, but I hope that someone that
knows the dft-d3 code better than me will do it too.
Cheers,
Fabrizio
On Thu, Apr 8, 2021 at 10:37 AM 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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