Dear Li Please refer to this link
https://github.com/vossjo/ase-espresso/wiki Its has instruction of how to install it. I personally was not able to install it using the instructions in the link. But you might give it a try. Try also to consult your university research computing team and let me know if it works for you. Cheers Malathe On Mon, 29 Jun 2020, 2:51 pm Jibiao Li, <[email protected]> wrote: > Hi, Fabrizio, > > In the list, it shows "GGA_XC_BEEFVDW (id=286): BEEF-vdW > exchange-correlation". So what string should I input? I had tried 'BEEF', > 'BEEFVDW', 'BEEF_VDW', and 'BEEF-VDW', but all these cases gave me the same > error: unrecognized dft. I don't know what should I do to resolve this > problem. Further help is need. > > Best > > > > ------------------ Original ------------------ > *From:* "Fabrizio Ferrari"<[email protected]>; > *Date:* Mon, Jun 29, 2020 06:03 PM > *To:* "Quantum ESPRESSO users Forum"<[email protected]>; > *Subject:* Re: [QE-users] Unrecognized dft when specifying BEEF-vdW > functional > > 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 > > _______________________________________________ > 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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