<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><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 http://www.quantum-espresso.org", <br>     in publications or presentations arising from this work. More details at<br>     http://www.quantum-espresso.org/quote<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 pw_1.in<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>