[Pw_forum] Error in TDFPT calculations

[Giuseppe Mattioli]

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)
    Tel + 39 06 90672836 - Fax +39 06 90672316
    E-mail: <giuseppe.mattioli at ism.cnr.it>