Hi, I'm not very aware about dft-d3 implementation, so please take this answer as only possibly correct!
If you go into the QE root directory, and type grep -R "functional name unknown" * you get this output: dft-d3/core.f90: call stoprun( 'functional name unknown' ) dft-d3/core.f90: call stoprun( 'functional name unknown' ) dft-d3/core.f90: call stoprun( 'functional name unknown' ) dft-d3/core.f90: call stoprun( 'functional name unknown' ) dft-d3/core.f90: call stoprun( 'functional name unknown (TZ case)' ) dft-d3/core.f90: call stoprun( 'functional name unknown' ) So the error comes from dft-d3/core.f90. After browsing through this file, you can find a lot of "case" statements that assign the dft-d3 functional parameters, according to the DFT functional. Now, if you look at the allowed DFT functional, you find many choices, GGA (pbe), b3-lyp, hse06, etc. but, unless I missed something, no entry is found for Functional type: PERDEW-ZUNGER (LDA) exch-corr, that is the one of the pseudopotentials you choose. To conclude, it seems that DFT-D3 is not implemented for and/or incompatible with LDA functional. I'm pretty aware that I tried DFT-D3 + SOC, and it should work properly, so no incompatibility should show up due to SOC included. Giovanni -- Prof. Giovanni Cantele Dipartimento di Fisica "Ettore Pancini" Universita' degli Studi di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: [email protected] Phone: +39 081 676910 Web page: https://sites.google.com/view/giovanni-cantele/home Il giorno sab 8 nov 2025 alle ore 01:10 Vahid Askarpour <[email protected]> ha scritto: > Dear QE Community, > > The following relaxation with QE-7.3.1 crashes with "program stopped due > to: functional name unknown” error: > > &control > calculation='vc-relax', > restart_mode='from_scratch', > prefix='Bi2Te3', > pseudo_dir='./' > verbosity='high', > tprnfor=.true., > tstress=.true., > etot_conv_thr=1.0d-6 > forc_conv_thr=1.0d-5 > / > &system > ibrav=0, > nat=5, ntyp= 2, > ecutwfc = 130, > ecutrho=1300 > occupations='fixed' > lspinorb= .true. > noncolin=.true. > vdw_corr='dft-d3' > dftd3_version=4, > dftd3_threebody=.false. > / > &electrons > diagonalization='cg' > conv_thr = 1.0e-10 > mixing_beta = 0.5 > electron_maxstep = 500 > mixing_mode = 'plain' > / > &ions > ion_dynamics='bfgs', > / > &cell > cell_dynamics='bfgs', > press_conv_thr=0.01d > / > > ATOMIC_SPECIES > Bi 208.9804 Bi.rel-pz-dn-rrkjus_psl.1.0.0.UPF > Te 127.6 Te.rel-pz-dn-rrkjus_psl.0.2.2.UPF > > CELL_PARAMETERS (angstrom) > 2.5108998896489210 -0.0000000000000018 9.9390488249908575 > -1.2554499448244620 2.1745030907955125 9.9390488249908575 > -1.2554499448244620 -2.1745030907955085 9.9390488249908575 > ATOMIC_POSITIONS (crystal) > Bi 0.4003444081302142 0.4003443211302177 0.4003443561302170 > Bi 0.5996558398697848 0.5996556348697856 0.5996556308697852 > Te 0.2085720756571827 0.2085720276571788 0.2085720466571839 > Te 0.7914278593428156 0.7914278733428167 0.7914279403428187 > Te -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 > > K_POINTS (automatic) > 12 12 12 0 0 0 > > An empty file named dscf_problem was also created by the code. Is there a > conflict between D3 and SOC? > > Thanks, > Vahid > > Vahid Askarpour > Department of Physics and Atmospheric Science > Dalhousie University > Halifax, Canada > > _______________________________________________________________________________ > The Quantum ESPRESSO Foundation stands in solidarity with all civilians > worldwide who are victims of terrorism, military aggression, and > indiscriminate warfare. > > -------------------------------------------------------------------------------- > 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 Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
