[QE-users] DFT+U+V: The HP code can be used only when lda_plus_u=.true. in qe-7.1

[VNU Quang Tran]

Dear All,
I just want to check DFT+U+V for a simple case (before going beyond), Si
with qe-7.1.
PWSCF runs well. However, the self-consistent U V calculation with hp.x
stops with the following message
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine hp_readin (1):
     The HP code can be used only when lda_plus_u=.true.
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
Since qe-7.1, the flag lda_plus_u=.true. is not needed. Input files are
below.
Can you tell me how to overcome this, please?
Many thanks,
Quang
PhD, VNU University of Engineering and Technology, Hanoi, Vietnam

---PW input--------
 &control
   prefix       = 'Si',
   calculation  = 'scf',
   verbosity    = 'high',
   pseudo_dir = '~/pseudo/PBE'
   outdir       = './tmp',
 /
 &system
   ibrav = 2, celldm(1) = 10.261212854,
   nat = 2,
   ntyp = 1,
   ecutwfc = 60,
!   occupations = ’smearing’, smearing = ’mv’, degauss = 0.01,
   starting_magnetization(1) = 0.05, starting_magnetization(2) = -0.05,
 /
 &electrons
   conv_thr        =  1.0D-10,
   mixing_beta     =  0.7,
 /
 ATOMIC_SPECIES
   Si 28.086  Si.pbe-rrkj.UPF
 ATOMIC_POSITIONS crystal
   Si   0.000   0.000   0.000
   Si   0.250   0.250   0.250
 K_POINTS automatic
   6  6  6  0  0  0
HUBBARD {ortho-atomic}
V Si-3p Si-3p 1 1 0.01
V Si-3p Si-3s 1 1 0.01
V Si-3s Si-3s 1 1 0.01
V Si-3s Si-3p 1 1 0.01
V Si-3p Si-3p 1 2 0.01
V Si-3p Si-3s 1 2 0.01
V Si-3s Si-3s 1 2 0.01
V Si-3s Si-3p 1 2 0.01
--------
HP input
&inputhp
   prefix = 'Si'
   outdir = './tmp'
   lmin = 1
   nq1 = 2, nq2 = 2, nq3 = 2
   conv_thr_chi = 1.d-6
   iverbosity = 2
/
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