[Pw_forum] problem with tddfpt: This type of the supercell is not supported

[Tiana Davide]

Dear all

When I try to calculate the charge response using turbo_lanczos.x. I obtain this error:


     Error in routine lr_read_wfc (1):     This type of the supercell is not supported


This is my input:


&lr_input
    prefix = "pwscf",
    outdir = './',
    restart_step = 250,
    restart = .false.
/
&lr_control
    charge_response=1
    itermax = 500,
    ipol = 4
    lrpa = .true.
    ecutfock = 400
    charge_response = 1
    d0psi_rs = .true.
    lshift_d0psi = .true.
/
&lr_post
   beta_gamma_z_prefix="pwscf"
   omeg=0.178851536 !The response of the charge density is calculated for this transition energy (in Rydberg units)
   epsil=0.001
   w_T_npol=3
   plot_type=3
/


The system I am studying is a MOF with 120 atoms and 5 atom types: Y,C,N,O,H.

The wavefunction is hybrid HSE and the cell parameters (optimised using pbesol) are:


CELL_PARAMETERS (angstrom)
  13.942330435  -0.002163729   0.276449127
  -0.000947780   6.429695941   0.000316833
  -2.188037024   0.001050297  14.196933852


Can you help me in finding what is wrong? and more important is this problem fixable?



Cheers

Davide

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