Dear Dominik and everyone, I just want to add the information that this problem of zinc chalcogenides was also recently reported by Flores, Moreira and Piotrowski in J. Phys. Chem. A 124 (2020) 3778–3785, doi.org/10.1021/acs.jpca.9b11415.
Martin Matas Ph.D. student University of West Bohemia Pondělí, 15 Červen, 2020 21:16 CEST, dv009...@fh-muenster.de napsal: > Hello everyone, > > I'm trying to calculate the hubbard u parameter for Zn in Zinc sulfide > (sphalerite structure) with the help of the hp.x code. The calculations > terminate normally without any errors. The problem is that I get > (presumably) way too high values for U that also won't converge (if I take > the value I got from a one-shot calculation and plug it in the SCF input > and then redo the HP calculation). > > For example in the first step I calculate a U = 75.7035 in the second > iteration I get U = 804.2405 and in the third U = 30999.2684. > > This seems unreasonable considering that the calculations for the provided > examples in the 'HP' folder work fine and converge fast without such a > massive change to a certain value for U using the above described scheme. > > Has someone an idea what is causing this trouble in my system? I already > tried different PPs, functionals, U_projection_type, thresholds and k and > q point grids all without success. > > Below is my input for the scf and hp calculation > > SCF-input: >  &control > calculation='scf' > restart_mode='from_scratch', > pseudo_dir = '/home/dominik/codes/QE6.5/pseudo/' > outdir='/home/dominik/codes/QE6.5/tempdir/' > prefix='zns' > / > &SYSTEM > ibrav = 2 > celldm(1)=10.291937439 > nat = 2 > ntyp = 2 > ecutwfc = 60.0 > ecutrho= 720.0 > lda_plus_u = .true. > lda_plus_u_kind = 0 > U_projection_type = 'atomic' > Hubbard_U(1) = 1d-8 > / > &electrons > mixing_beta=0.7 > conv_thr=1d-15 > / > ATOMIC_SPECIES > Zn 65.39 Zn.pbe-dn-rrkjus_psl.0.2.2.UPF > S 32.07 S.pbe-n-rrkjus_psl.0.1.UPF > ATOMIC_POSITIONS {alat} > Zn 0.000000 0.000000 0.000000 > S 0.250000 0.250000 0.250000 > K_POINTS automatic > 12 12 12 0 0 0 > > > HP-input: > &inputhp > prefix='zns' > outdir='/home/dominik/codes/QE6.5/tempdir/' > nq1 = 2 > nq2 = 2 > nq3 = 2 > conv_thr_chi = 1.0d-10 > iverbosity =2 > / > > > Best regards > > > Dominik Voigt > > Dominik Voigt > PhD Student University of Applied Sciences Münster > Department of Physical Chemistry > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users