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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