[QE-users] functional name unknown

[Giovanni Cantele]

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: giovanni.cantele at unina.it
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 <vh261281 at dal.ca>
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
>
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