[QE-users] functional name unknown

[Vahid Askarpour]

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