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 <[email protected]> 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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--------------------------------------------------------------------------------
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_______________________________________________________________________________
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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]
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________________________________________
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
