Dear PWSCF users,
I have encountered the following error in my time dependent density
functional perturbation theory calculations , i am using the turbo_lanczos
program from TDDFPT package for a perovskite material.
At first i have the scf calculations from pw.x at gamma point and then
turbo lanczos program. But i have this error >
Error in routine lr_readin (1):
turboTDDFT is not exteneted to metals
I appreciate if somebody can help me to solve the problem. I should say
that the material is semiconductor (from calculated DOS ) but in the scf
output file i have one FErmi level reported in the material band gap !
instead of having highest&lowest occupied(onoccupied) energy levels!
Here are the input parameters for turbo_lanczos.x
Thanks in advance
Meysam
&lr_input
prefix="falip",
outdir='./tmp',
restart_step=250,
restart=.true.
!lr_verbosity=9
/
&lr_control
itermax=2500,
ipol=4,
charge_response=1
/
&lr_post
omeg= 0.23,
epsil=0.2,
w_T_npol=3,
beta_gamma_z_prefix='falip',
plot_type=2
/
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