QE uses the last available version of DFT-D3 (v.3.2, 2016) and all functionals implemented there can be used as long as one translates the name used in QE into the name used in DFT-D3
On Thu, Apr 8, 2021 at 3:15 PM Michal Krompiec <michal.kromp...@gmail.com> wrote: > 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 <jibia...@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 >> >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users