[QE-users] functional name unknown

[Vahid Askarpour]

Apparently D3 works with PBE and not LDA.

Cheers,
Vahid

> On Nov 7, 2025, at 8:10 PM, Vahid Askarpour <vh261281 at dal.ca> wrote:
> 
> 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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