[QE-users] functional name unknown

[Paolo Giannozzi]

On 11/8/2025 1:57 AM, Vahid Askarpour wrote:
> Apparently D3 works with PBE and not LDA.

There is a good reason for this, I think:  DFT-D3 provides the van der 
Waals interactions that are absent in GGA functionals. LDA instead 
overestimate binding, producing an (unphysical) interaction similar to 
vdW. Adding DFT-D3 would result in a strong overestimate of the vdW 
interactions.

Paolo

> 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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> 
> _______________________________________________________________________________
> 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 users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216