<div dir="ltr">Hi Jibiao,<div>You can also add DFT-D3 or DFT-D4 corrections using ASE, see <a href="https://wiki.fysik.dtu.dk/ase/ase/calculators/dftd3.html">https://wiki.fysik.dtu.dk/ase/ase/calculators/dftd3.html</a> and <a href="https://github.com/dftd4/dftd4/tree/main/python">https://github.com/dftd4/dftd4/tree/main/python</a></div><div>Thus you won't be limited by the parameters from QE but can use any functional parametrized in the official DFTD3 and DFTD4 codes.</div><div><br></div><div>Best regards,</div><div>Michal Krompiec, Merck Electronics</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 8 Apr 2021 at 09:37, Jibiao Li <<a href="mailto:jibiaoli@foxmail.com">jibiaoli@foxmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Hi, All</div><div><br></div><div>My NEB calculations with the the parameters below go smoothly<br></div><div><div> vdw_corr = 'grimme-d2' ,</div></div><div>but when I tried to perform NEB calculations with the following parameters<br></div><div> vdw_corr = 'grimme-d3' ,</div><div>but the program stopped and gave the error below. The input file is listed. How should I resolve this problem?<br></div><div><br></div><div><br></div><div> Program NEB v.6.7MaX starts on 8Apr2021 at 16:15:41 </div><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br> URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a><br><br> Parallel version (MPI), running on 24 processors<br><br> MPI processes distributed on 1 nodes<br> R & G space division: proc/nbgrp/npool/nimage = 24<br><br> parsing_file_name: hdw.neb.inp<br> Reading input from <a href="http://pw_1.in" target="_blank">pw_1.in</a><br> file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized<br> file H.pbe-kjpaw_psl.0.1.UPF: wavefunction(s) 1S renormalized<br> file Pd.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S 4D renormalized<br><br> IMPORTANT: XC functional enforced from input :<br> Exchange-correlation= SLA+PW+OBK8+P86<br> ( 1 4 23 1 0 0 0)<br> Any further DFT definition will be discarded<br> Please, verify this is what you really want<br><br><br> --------------------------------------------<br> Parameters for DFT-D3 Dispersion Correction:<br> --------------------------------------------<br> Reference C6 values for interpolation: <br><br> atom Coordination number C6<br> H 0.912 6.05<br> H 0.000 15.18<br> O 0.000 31.01<br> O 0.993 25.63<br> O 1.989 20.74<br> Pd 0.000 1217.01<br> Pd 1.863 573.90<br> Pd 5.710 531.75<br><br> Values used:<br><br> atom Coordination number R0_AB[au] C6 C8<br> program stopped due to: functional name unknown<br> program stopped due to: functional name unknown<br> program stopped due to: functional name unknown<br> program stopped due to: functional name unknown<br> program stopped due to: functional name unknown<br> program stopped due to: functional name unknown<br> program stopped due to: functional name unknown<br> program stopped due to: functional name unknown<br> program stopped due to: functional name unknown<br> program stopped due to: functional name unknown<br> program stopped due to: functional name unknown<br> program stopped due to: functional name unknown<br> program stopped due to: functional name unknown<br> program stopped due to: functional name unknown<br> program stopped due to: functional name unknown<br> program stopped due to: functional name unknown<br> program stopped due to: functional name unknown<br> program stopped due to: functional name unknown<br> program stopped due to: functional name unknown<br><div><br></div><div><br></div><div>BEGIN<br>BEGIN_PATH_INPUT<br>&PATH<br> restart_mode = 'from_scratch',<br> string_method = 'neb',<br> nstep_path = 198,<br> ds = 1.D0,<br> opt_scheme = 'broyden',<br> first_last_opt = .TRUE.,<br> num_of_images = 11,<br> k_max = 0.6D0,<br> k_min = 0.6D0,<br> CI_scheme = 'auto',<br>/<br>END_PATH_INPUT<br>BEGIN_ENGINE_INPUT<br>&CONTROL<br> prefix = 'hdw',<br> outdir = './',<br> pseudo_dir = '/GFPS8p/shn003/pseudo' ,<br>/<br>&SYSTEM<br> ibrav = 4,<br> celldm(1) = 15.929830662,<br> celldm(3) = 3.30768592,<br> nat = 39,<br> ntyp = 3,<br> ecutwfc = 49 ,<br> ecutrho = 411 ,<br> occupations = 'smearing' ,<br> degauss = 0.05D0 ,<br> smearing = 'methfessel-paxton' ,<br> input_dft = 'sla+pw+obk8+p86',<br> vdw_corr = 'grimme-d3' ,<br>/<br>&ELECTRONS<br> electron_maxstep = 299,<br> mixing_beta = 0.2D0 ,<br> diagonalization = 'david' ,<br>/<br>ATOMIC_SPECIES<br> O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF <br> H 1.0079 H.pbe-kjpaw_psl.0.1.UPF <br> Pd 106.40 Pd.pbe-n-kjpaw_psl.1.0.0.UPF<br>BEGIN_POSITIONS<br>FIRST_IMAGE<br>ATOMIC_POSITIONS angstrom <br>H 0.7732521867 5.6371760314 9.3289503919<br>H 0.7722698171 4.0982334506 9.3278512343<br>O 0.1715563890 4.8680942596 9.3464327196<br>Pd -0.0175303681 0.0015594779 6.8768483733<br>Pd -2.8551417192 4.8682296408 6.8675496435<br>Pd 5.6035594783 0.0006419052 6.8717368298<br>Pd 2.7834297962 4.8677192832 6.8728695609<br>Pd -1.4291971180 2.4166870853 6.8690467718<br>Pd 4.1976043804 2.4331824206 6.8747983066<br>Pd 1.3886481901 2.4344928528 6.8708652939<br>Pd 2.7837857999 0.0188620972 6.8682659097<br>Pd -0.0551097945 4.8683868875 6.8741603609<br>Pd 0.0000000000 0.0000000000 0.0000000000 0 0 0<br>Pd -2.8099009270 4.8668911700 0.0000000000 0 0 0<br>Pd 5.6198018540 0.0000000000 0.0000000000 0 0 0<br>Pd 2.8099009270 4.8668911700 0.0000000000 0 0 0<br>Pd 2.8099009270 1.6222970570 2.2942745000 0 0 0<br>Pd 0.0000000000 6.4891882270 2.2942745000 0 0 0<br>Pd 0.0000000000 3.2445941130 4.5885489990 0 0 0<br>Pd 5.6198018540 3.2445941130 4.5885489990 0 0 0<br>Pd -1.4049504640 2.4334455850 0.0000000000 0 0 0<br>Pd 4.2148513910 2.4334455850 0.0000000000 0 0 0<br>Pd 1.4049504640 4.0557426420 2.2942745000 0 0 0<br>Pd 1.4049504640 0.8111485280 4.5885489990 0 0 0<br>Pd -1.4049504640 5.6780396980 4.5885489990 0 0 0<br>Pd 7.0247523180 0.8111485280 4.5885489990 0 0 0<br>Pd 4.2148513910 5.6780396980 4.5885489990 0 0 0<br>Pd 1.4049504640 2.4334455850 0.0000000000 0 0 0<br>Pd -1.4049504640 4.0557426420 2.2942745000 0 0 0<br>Pd 4.2148513910 4.0557426420 2.2942745000 0 0 0<br>Pd 4.2148513910 0.8111485280 4.5885489990 0 0 0<br>Pd 1.4049504640 5.6780396980 4.5885489990 0 0 0<br>Pd 2.8099009270 0.0000000000 0.0000000000 0 0 0<br>Pd -0.0000000000 4.8668911700 0.0000000000 0 0 0<br>Pd -0.0000000000 1.6222970570 2.2942745000 0 0 0<br>Pd -2.8099009270 6.4891882270 2.2942745000 0 0 0<br>Pd 5.6198018540 1.6222970570 2.2942745000 0 0 0<br>Pd 2.8099009270 6.4891882270 2.2942745000 0 0 0<br>Pd 2.8099009270 3.2445941130 4.5885489990 0 0 0<br>LAST_IMAGE<br>ATOMIC_POSITIONS angstrom <br>H 3.4499239762 5.6377348817 9.3260575484<br>H 3.4408583460 4.0977051737 9.3250953653<br>O 2.8668984993 4.8680459378 9.3454755033<br>Pd 0.0256278270 0.0192486174 6.8685945671<br>Pd -2.7640583908 4.8681895736 6.8679430776<br>Pd 5.6360027054 0.0000461678 6.8719390616<br>Pd 2.8668984993 4.8685434926 6.8743573252<br>Pd -1.3880054506 2.4331683556 6.8752198973<br>Pd 4.2389485839 2.4161707141 6.8693749593<br>Pd 1.4208524299 2.4351327258 6.8711300023<br>Pd 2.8272497162 0.0014869205 6.8772505637<br>Pd 0.0271545824 4.8675853735 6.8731795722<br>Pd 0.0000000000 0.0000000000 0.0000000000 0 0 0<br>Pd -2.8099009270 4.8668911700 0.0000000000 0 0 0<br>Pd 5.6198018540 0.0000000000 0.0000000000 0 0 0<br>Pd 2.8099009270 4.8668911700 0.0000000000 0 0 0<br>Pd 2.8099009270 1.6222970570 2.2942745000 0 0 0<br>Pd -0.0000000000 6.4891882270 2.2942745000 0 0 0<br>Pd 0.0000000000 3.2445941130 4.5885489990 0 0 0<br>Pd 5.6198018540 3.2445941130 4.5885489990 0 0 0<br>Pd -1.4049504640 2.4334455850 0.0000000000 0 0 0<br>Pd 4.2148513910 2.4334455850 0.0000000000 0 0 0<br>Pd 1.4049504640 4.0557426420 2.2942745000 0 0 0<br>Pd 1.4049504640 0.8111485280 4.5885489990 0 0 0<br>Pd -1.4049504640 5.6780396980 4.5885489990 0 0 0<br>Pd 7.0247523180 0.8111485280 4.5885489990 0 0 0<br>Pd 4.2148513910 5.6780396980 4.5885489990 0 0 0<br>Pd 1.4049504640 2.4334455850 0.0000000000 0 0 0<br>Pd -1.4049504640 4.0557426420 2.2942745000 0 0 0<br>Pd 4.2148513910 4.0557426420 2.2942745000 0 0 0<br>Pd 4.2148513910 0.8111485280 4.5885489990 0 0 0<br>Pd 1.4049504640 5.6780396980 4.5885489990 0 0 0<br>Pd 2.8099009270 0.0000000000 0.0000000000 0 0 0<br>Pd 0.0000000000 4.8668911700 0.0000000000 0 0 0<br>Pd 0.0000000000 1.6222970570 2.2942745000 0 0 0<br>Pd -2.8099009270 6.4891882270 2.2942745000 0 0 0<br>Pd 5.6198018540 1.6222970570 2.2942745000 0 0 0<br>Pd 2.8099009270 6.4891882270 2.2942745000 0 0 0<br>Pd 2.8099009270 3.2445941130 4.5885489990 0 0 0<br>END_POSITIONS<br>K_POINTS automatic <br> 4 4 1 0 0 0 <br>END_ENGINE_INPUT<br>END<br><div><br><br></div></div>_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>