[QE-users] Calculations with van der Waals correction stopped with an error
Paolo Giannozzi
p.giannozzi at gmail.com
Thu Apr 8 14:36:42 CEST 2021
It is straightforward to modify the DFT-D3 code so that it works with
another functional, in addition to those that are explicitly listed.
Problem is, the parameters of DFT-D3 are tailored for a given functional,
so one ends up with a set of corrections that are inconsistent with the
chosen DFT functional. If optimized parameters for the desired functional
have been found, one can easily add them to the DFT-D3 code for usage
together with the desired functional. Or, one can decide that parameters
that are good for functional X are good for functional Y as well ...
Paolo
On Thu, Apr 8, 2021 at 12:51 PM Fabrizio Ferrari <
ferrariruffino.fz at gmail.com> wrote:
> 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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>
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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