[Pw_forum] Error in TDFPT calculations

meysam pazoki meysam.pazoki at gmail.com
Mon Sep 14 17:17:38 CEST 2015


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
/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150914/fe609148/attachment.html>


More information about the users mailing list