When you use "input_dft", this automatically overwrite the xc-functional of the PP (this is well explained in the PWscf manuel). As far as I understood (we discussed this few weeks ago in the forum), whatever the PP you are using, the "input_dft" will run hybrid calculation according to it's functional definition and discard the PP (For example PBE0: 1/4 EXX and (3/4 E_X + E_C) at the PBE level). If that's true, this means that you can use any PP. I hope this is helpful
========================================= Dr. Abdesalem HOUARI------------------------------------------------------------------------------------------- Department of physics, Theoretical Physics Laboratory University of Bejaia-06000. Algeria. E-mail: [email protected] & [email protected] https://sites.google.com/site/houariabdeslam/homepage ========================================= On Saturday, 7 January 2023 at 01:33:40 am GMT+1, Rameswar Bhattacharjee <[email protected]> wrote: Hi Giuseppe,Thank you very much for sharing the input sample and your valuable suggestion. I will try to run a calculation with B3LYP/PBE0 and will see how it goes. Rameswar On Fri, Jan 6, 2023 at 1:58 PM Giuseppe Mattioli <[email protected]> wrote: Dear Simon The lack of pseudopotentials generated using a hybrid functional does not represent a significant source of error when using such functionals in calculations. I've run tons of B3LYP calculations using BLYP pseudopotentals and of PBE0 or HSE calculations using PBE pseudopotentials. PBE PPs are easier to find, while BLYP ones may be more difficult and sometimes you must (re)generate them yourself. The input should be something like this (but check all the options in the pw input guide as they may be suitable/not suitable for your calculations): &control calculation = 'relax' restart_mode='from_scratch', prefix='$FILE', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/', nstep=200, / &system ibrav=1, celldm(1)=40.0000, nat=87 ntyp=4, ecutwfc=90.0, ecutfock=130.0, occupations='smearing', degauss=0.01, nspin=1, input_dft='b3lyp' vdw_corr='grimme-d3', / &electrons diagonalization='david', mixing_mode='plain', mixing_beta=0.1, conv_thr=1.0d-6, electron_maxstep=100 adaptive_thr=.true. / &ions ion_dynamics='bfgs' / ATOMIC_SPECIES O 15.999 O.blyp-mt.UPF N 14.007 N.blyp-mt.UPF C 12.011 C.blyp-mt.UPF H 1.008 H.blyp-vbc.UPF ATOMIC_POSITIONS {angstrom} ... K_POINTS {gamma} NB: I always recommend the use of norm-conserving pseudopotentials (in this case they are rather old but very well tested pseudopotentials that used to be in the QE repo, but you can generate BLYP PPs using the "atomic" ld1.x code and the PSlibrary, or even the ONCV generation code) when performing EXX calculations. HTH Giuseppe Quoting Rameswar Bhattacharjee <[email protected]>: > Hi Simon, > Thank you for the information. I have gone through the input_dft and it > looks like I can use PBE0 or B3LYP. But I am not sure for that case which > pseudopotential I should use. Could you (or anyone) have a sample input to > run a QUE calculation using the B3LYP functional? That would be very > helpful. Thank you > > Rameswar > > On Fri, Jan 6, 2023 at 11:34 AM Simon Imanuel Rombauer < > [email protected]> wrote: > >> Hello Rameswar, >> >> see 'input_dft' option in the documentation, see Modules/funct.f90 for >> possible functionals. >> Best, >> Simon >> >> Am Freitag, Januar 06, 2023 17:00 CET, schrieb Rameswar Bhattacharjee < >> [email protected]>: >> >> > Hi Everyone, >> > I wonder if I can use hybrid functionals such as PBE0 or B3LYP in QE for >> > ground state calculation. All the pseudopotentials I found on the website >> > are for PBE. But I need an exchange-correlation functional (not pure) to >> > calculate the band gap more accurately. >> > >> > Any suggestions would be appreciated. Thank you. >> > >> > Rameswar Bhattacharjee >> > PostDoc >> > Georgetown University >> >> _______________________________________________ >> The Quantum ESPRESSO community stands by the Ukrainian >> people and expresses its concerns about the devastating >> effects that the Russian military offensive has on their >> country and on the free and peaceful scientific, cultural, >> and economic cooperation amongst peoples >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users >> GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: <[email protected]> _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
