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 <[email protected]>: > 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 > / -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ègaux en droits. Les distinctions sociales ne peuvent être fondèes que sur l'utilitè commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libertè, la propriètè, la sùretè et la rèsistance à l'oppression. ******************************************************** 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: <[email protected]> _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
