You can try the libxc version too, but then you have to put the complete names of the functionals you want in the 'input_dft' string. You should check for the various beef functionals available in the libxc list here: https://www.tddft.org/programs/libxc/functionals/ and then type the ones you want in the input_dft string. They should be available in v4.3.4 too. Cheers
On Mon, Jun 29, 2020 at 11:48 AM Jibiao Li <[email protected]> wrote: > Hi, All > Isn't the BEEF functional included in LIBXC 4.3.4? Does the errors suggest > that it may not be included in LIBXC 4.3.4? > Best > Jibiao Li > > > ------------------ Original ------------------ > *From:* "Fabrizio Ferrari"<[email protected]>; > *Date:* Mon, Jun 29, 2020 05:37 PM > *To:* "Quantum ESPRESSO users Forum"<[email protected]>; > *Subject:* Re: [QE-users] Unrecognized dft when specifying BEEF-vdW > functional > > Hello, > I don't know much about BEEF functionals, but the corresponding library in > QE (LIBBEEF, which is independent from libxc) was added quite recently. > Perhaps you should try with the develop version of QE. > Hope it helps, cheers > > Fabrizio > > On Mon, Jun 29, 2020 at 10:33 AM Jibiao Li <[email protected]> wrote: > >> Dear QE experts, >> >> I am performing calculations using QE6.4.1 with LIBXC 4.3.4. However, no >> matter how I specify input_dft in the input file, the following error >> message appears: >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> task # 2 >> from set_dft_from_name : error # 1 >> BEEF: unrecognized dft >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> task # 12 >> from set_dft_from_name : error # 1 >> BEEFVDW: unrecognized dft >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> task # 41 >> from set_dft_from_name : error # 1 >> BEEF_VDW: unrecognized dft >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> task # 18 >> from set_dft_from_name : error # 1 >> BEEF-VDW: unrecognized dft >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> Does any one know how should I specify input_dft when using BEEF-vdW >> functional? >> >> Thank you so much! I need your help >> >> 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 = 9, >> k_max = 0.6D0, >> k_min = 0.6D0, >> CI_scheme = 'auto', >> / >> END_PATH_INPUT >> BEGIN_ENGINE_INPUT >> &CONTROL >> prefix = 'hdw', >> outdir = './', >> pseudo_dir = '/home/pc/pseudo/PAW', >> / >> &SYSTEM >> ibrav = 8, >> celldm(1) = 15.596671813, >> celldm(2) = 1.154699881261, >> celldm(3) = 2.876257, >> nat = 51, >> ntyp = 3, >> ecutwfc = 49 , >> ecutrho = 411 , >> occupations = 'smearing' , >> degauss = 0.05D0 , >> smearing = 'methfessel-paxton' , >> vdw_corr = 'DFT-D', >> input_dft = 'beef-vdw', >> / >> &ELECTRONS >> electron_maxstep = 199, >> mixing_beta = 0.2D0 , >> diagonalization = 'david' , >> / >> ATOMIC_SPECIES >> O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF >> H 1.0079 H.pbe-kjpaw_psl.1.0.0.UPF >> Pd 106.40 Pd.pbe-n-kjpaw_psl.1.0.0.UPF >> BEGIN_POSITIONS >> FIRST_IMAGE >> ATOMIC_POSITIONS angstrom >> ... >> INTERMEDIATE_IMAGE >> ATOMIC_POSITIONS angstrom >> ... >> LAST_IMAGE >> ATOMIC_POSITIONS angstrom >> ... >> END_POSITIONS >> K_POINTS automatic >> 2 2 1 0 0 0 >> END_ENGINE_INPUT >> END >> >> >> >> ------------------------------ >> *Dr. Jibiao Li, * >> *Department of Material Science and Engineering* >> *Yangtze Normal University* >> *Juxian Dadao 16#, Fuling, Chongqing, China* >> *Email: [email protected] <[email protected]>, [email protected] >> <[email protected]>, [email protected] <[email protected]>* >> *Homepage: https://www.researchgate.net/profile/Jibiao_Li >> <https://www.researchgate.net/profile/Jibiao_Li>* >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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