[Pw_forum] problem with tddfpt: This type of the supercell is not supported
davide.tiana at epfl.ch
Wed Dec 14 14:58:01 CET 2016
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:
prefix = "pwscf",
outdir = './',
restart_step = 250,
restart = .false.
itermax = 500,
ipol = 4
lrpa = .true.
ecutfock = 400
charge_response = 1
d0psi_rs = .true.
lshift_d0psi = .true.
omeg=0.178851536 !The response of the charge density is calculated for this transition energy (in Rydberg units)
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:
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?
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