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 <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
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