[QE-users] Questios about vc-relax in DFT U+V

[ROBERT MIKHAIL GUZMAN ARELLANO]

Dear members of Quantum espresso.

I am calculating the U and V parameters of hydrogenated graphene using hp.x.
As far as I know, each iteration with hp.x requires a prior vc-relax
calculation, followed by an scf calculation -which have the best lattice
parameters- with previously defined or postulated U and V values.

My input is:

 &control
    calculation='vc-relax',
    restart_mode='from_scratch',
    prefix='graphane',
    pseudo_dir = '../PP',
    outdir='./tmp',
    forc_conv_thr = 1.d-4
    etot_conv_thr = 1.d-6
    verbosity='high'
    max_seconds=8200000,
 /
  &system
  ibrav = 4,
  celldm(1) = 4.80066960,
  celldm(3) = 5.20009166,
  nat = 4,
  ntyp = 2,
  ecutwfc = 80.d0,
  ecutrho = 480.d0,
  occupations = 'fixed'
  nbnd = 8,
  nspin=1,
 /
 &electrons
  mixing_beta = 0.25d0
  conv_thr = 1.d-8
!  startingpot = 'file'
!  startingwfc = 'file'
 /
&ions
 upscale = 100.d0,
 trust_radius_max = 5.d-1,
 trust_radius_min = 1.d-4,
/
&cell
  cell_dofree='ibrav+2Dxy'
  cell_dynamics='bfgs'
  press=0.d0
  press_conv_thr=0.1d0
/
 ATOMIC_SPECIES
 C  12.0107  C.pbe-n-kjpaw_psl.1.0.0.UPF
 H   1.008   H.pbe-kjpaw_psl.1.0.0.UPF
 ATOMIC_POSITIONS {angstrom}
C                0.0000000000        0.0489411798        4.0736189551
C                0.0000000000        1.5156118708        3.6147177498
H                0.0000000000        0.0493473355        5.1835009290
H                0.0000000000        1.5152618823        2.5048489230
 K_POINTS {automatic}
  12 12 1 0 0 0
HUBBARD ortho-atomic
V C-2P C-2P 1 1 2.8268
V C-2P C-2P 2 2 2.8268
V C-2P C-2P 1 2 5.d-1
V C-2P C-2P 2 1 5.d-1





*V C-2P H-1S 1 3 5.d-1V C-2P H-1S 2 4 5.d-1V C-2P C-2S 1 1 5.d-1V C-2P C-2S
1 2 5.d-1V C-2P C-2S 2 1 5.d-1V C-2P C-2S 2 2 5.d-1*
V H-1S H-1S 3 3 4.4236
V H-1S H-1S 4 4 4.4236
V C-2S C-2S 1 1 2.0179
V C-2S C-2S 1 2 5.d-1
V C-2S C-2S 2 1 5.d-1
V C-2S C-2S 2 2 2.0179

I do this in order to respect the category of standard and *background
orbitals (third column)*. The input starts correctly with pw.x, but pw.x
stops when it begins calculating the forces. This is the output message:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine dprojdtau_k (1):
      Forces with background and  ortho-atomic are not supported
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...


I am wondering whether my input is incorrect or if this is a limitation of
pw.x. If the first case is true, how should I write the Hubbard card? On
the other hand, if the second case is true, how should I proceed to perform
the calculation correctly?
Thank you very much. Best regards.
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