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

[Timrov Iurii]

Dear Robert,


  *
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?

It is not implemented. To proceed, one has to implement it...

Greetings,
Iurii


----------------------------------------------------------
Dr. Iurii TIMROV
Tenure-track scientist
Laboratory for Materials Simulations (LMS)
Paul Scherrer Institut (PSI)
CH-5232 Villigen, Switzerland
+41 56 310 62 14
https://www.psi.ch/en/lms/people/iurii-timrov
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of ROBERT MIKHAIL GUZMAN ARELLANO via users <users at lists.quantum-espresso.org>
Sent: Wednesday, October 9, 2024 23:59
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: [QE-users] Questios about vc-relax in DFT U+V

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-1
V C-2P H-1S 2 4 5.d-1
V C-2P C-2S 1 1 5.d-1
V C-2P C-2S 1 2 5.d-1
V C-2P C-2S 2 1 5.d-1
V 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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