Dear users,
I am currently trying to run a calculation taking spin-orbit coupling (SOC) into account, using a hybrid functional (PBE0) for a more accurate determination of the band gap of my material (FAPbI3). I am running QE 6.4 Trying with SOC alone, no issue. However, when I try to combine it with PBE0, I realize that the combination of both doesn't work for a USPP potential as the scf run crashes before even starting with the following error message: Error in routine setup (1): Noncolinear hybrid XC for USPP not implemented I would use another kind of pseudopotential, but the only PPs proposed on the QE website for atoms such as I or Pb ar either *rrkjus* (which is of USPP type) or *kjpaw* (and I read in EXX_example that PAW PPs are not supported for hybrid calculations). Anyway, if tried to run with both kinds, and I actually get the same error message as above regardless (because they are actually both USPPs?) Knowing this, what (fully relativisitic) PP should I choose to run a calculation with SOC+PBE0? Does it mean that QE effectively does not support SOC+hybrid functional for atoms such as Pb or I, for which I can only find USPP/PAW pseudopotetials? If it is of any help, the input file is attached Thanks in advance Julien
&CONTROL pseudo_dir="/THFS/home/shu_kwy/util/pseudo" prefix='cubic_6.36623' calculation = 'scf' outdir='./out_SOC' max_seconds=7200 / &SYSTEM input_dft='pbe0', nqx1=2, nqx2=2, nqx3=2, exx_fraction=0.166, x_gamma_extrapolation=.true., exxdiv_treatment='gygi-baldereschi', lspinorb=.true., noncolin=.true., starting_magnetization=0.0, nat= 12 ntyp= 5 ibrav= 1, a=6.36623, ecutwfc=50, ecutrho=400, nbnd=64 / &ELECTRONS mixing_beta = 0.3 conv_thr = 1.0d-9 electron_maxstep=20 / &IONS / &CELL press_conv_thr=0.05 / ATOMIC_SPECIES C 12.011 C.pbesol-n-rrkjus_psl.1.0.0.UPF N 14.007 N.pbesol-n-rrkjus_psl.0.1.UPF H 1.008 H.pbesol-rrkjus_psl.0.1.UPF Pb 207.2 Pb.rel-pbesol-dn-rrkjus_psl.1.0.0.UPF I 126.90 I.rel-pbesol-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS (angstrom) H 3.9132685770 2.1949237260 4.5818352540 H 4.7891514320 4.3213346350 3.6717990180 H 2.4219539810 3.2264032400 2.1956159760 H 3.9398199850 4.9819812450 2.2685828100 H 2.5221427740 1.4946600340 3.7426779320 Pb 0.1962305740 0.0744428740 6.3436044810 C 3.1976425550 3.2384436710 2.9725789760 I 6.2697830120 3.2198407720 6.0523760340 I 3.3873580660 6.2895201700 0.1342846240 I 0.4355962900 0.0976052520 3.1606482660 N 4.0255299560 4.2511327860 2.9895373240 N 3.2296288180 2.2393576460 3.8168542150 K_POINTS automatic 4 4 4 0 0 0
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