[Pw_forum] Error in TDFPT calculations

[meysam pazoki]

Dear Giuseppe,

Thanks a lot for your comment.
  I got the point, will try without smearing .

My Best Regards
Meysam

On Mon, Sep 14, 2015 at 5:28 PM, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> Dear Meysam
> The scf calculation must be performed with *fixed* occupations (no
> smearing). The turbo_lanczos.x code stops and complains otherwise,
> irrespective of the presence of a band gap.
> HTH
> Giuseppe
>
> Giuseppe Mattioli
> ISM-CNR
> Italy
>
> Quoting meysam pazoki <meysam.pazoki at gmail.com>:
>
> > 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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>     Giuseppe Mattioli
>     CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>     v. Salaria Km 29,300 - C.P. 10
>     I 00015 - Monterotondo Stazione (RM)
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>     E-mail: <giuseppe.mattioli at ism.cnr.it>
>
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