Dear Meysam, On 2015-09-16 16:44, meysam pazoki wrote: > Dear all! > > During my TDFPT calcs(TDDFPT package) , i succeed to have the response > charge, polarizability tensor and dipole strength. Have a question > about post processing of data and it seems that some information > reported within the manual PDF file is missing in output ,i.E > ABSORPTION COEFFICIENT( i have installed the corrections suggested > september 2015 posted by Lurii yesterday) > > > In the output file of spectrum.x, there are lines in the format (here > ipol = 4) > > > chi_1_1= 0.349999999999973E+01 -.603110227199993E+02 > 0.213842234462026E+01 > .... > S(E) =0.349999999999973E+01 0.324558683158170E+01 > > according to manual PDF file, the second, third and forth columns > correspond to frequency, real and imaginary parts of dipole > polarizability. There is no alpha_line in the file for absorption > coefficient! and What about S(E)?
S(E) is the oscillator strength. It is proportional to the absorption coefficient. > the two values correspond to the > investigated dipole strength and the one calculated from sum rule? > No. The first value is the frequency, and the second value is the oscillator strength. > The second question arises: why the frequency column in chi_i_j > (second column) is equal to the S(E) always? See my answer below. > I expect that the program calculate the different transitions from VB > to CB with my fixed input frequency (in this case equivalent to 395 > nm) and then report different S(E) corresponding to different > transitions with FIXED frequency mentioned in input file! > > Thanks alot > Best Regards > Meysam > HTH! Best regards, Iurii -- Dr. Iurii TIMROV Postdoctoral Researcher SISSA - International School for Advanced Studies Condensed Matter Sector Via Bonomea n. 265, Trieste 34151, Italy > On Tue, Sep 15, 2015 at 3:20 PM, meysam pazoki > <[email protected]> wrote: > >> Thanks a lot Luri! >> >> My Best Regards >> /Meysam >> >> On Tue, Sep 15, 2015 at 3:11 PM, Iurii Timrov <[email protected]> >> wrote: >> Dear Meysam, >> >> Try the latest SVN version of Quantum ESPRESSO from qe-forge.org >> [1]. Recently, there was a fix of the bug which is probably showing >> up in your calculations: >> >> > http://qe-forge.org/gf/project/q-e/scmsvn/?action=ScmCommitDetail&scm_commit_id=20502 >> [2] >> >> Best regards, >> Iurii Timrov >> >> -- >> Postdoctoral Researcher >> SISSA - International School for Advanced Studies >> Condensed Matter Sector >> Via Bonomea n. 265, >> Trieste 34151, Italy >> >> On 2015-09-15 14:59, meysam pazoki wrote: >> >> Hi again! >> >> For time dependent density functional perturbation theory calcs >> (TDFPT >> package), I succeed in running the first turbo_lanczos.x run (after >> Gamma point scf run) with following parameters: >> >> &lr_input >> prefix="falip", >> outdir='./tmp', >> restart_step=250, >> restart=.true. >> !lr_verbosity=9 >> / >> &lr_control >> itermax=2500, >> ipol=4, >> charge_response=0 >> / >> >> and aslo used the turbo_spectrum.x successfully , but to have the >> charge response, i tried to use the second turbo_lanczos.x run with >> the following parameter that i failed and got the error: >> >> >> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> Error in routine read_beta_gamma_z (3): >> File is corrupted, data number follows: >> >> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> Second turbo_lanczos.x input file parameters: >> >> &lr_input >> prefix="falip", >> outdir='./tmp', >> restart_step=250, >> restart=.true. >> !lr_verbosity=9 >> / >> &lr_control >> itermax=2000, >> ipol=4, >> charge_response=1 >> / >> >> &lr_post >> omeg= 0.23, >> epsil=0.002, >> w_T_npol=3, >> beta_gamma_z_prefix="falip", >> plot_type=2, >> / >> >> I appreciate any idea to solve the problem. It seems that the >> beta_gamma_z coefficients are not enough in the file or some error >> in >> reading the relevant files? >> >> Thanks a lot in Advance >> Meysam >> >> On Mon, Sep 14, 2015 at 5:33 PM, meysam pazoki >> <[email protected]> wrote: >> >> 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 >> <[email protected]> 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 <[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 [1] - Fax +39 06 90672316 [2] >> E-mail: <[email protected]> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum [3] [3] > > Links: > ------ > [1] tel:%2B%2039%2006%2090672836 > [2] tel:%2B39%2006%2090672316 > [3] http://pwscf.org/mailman/listinfo/pw_forum [3] > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum [3] > > > > Links: > ------ > [1] http://qe-forge.org > [2] > http://qe-forge.org/gf/project/q-e/scmsvn/?action=ScmCommitDetail&scm_commit_id=20502 > [3] http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Iurii TIMROV Postdoctoral Researcher SISSA - International School for Advanced Studies Condensed Matter Sector Via Bonomea n. 265, Trieste 34151, Italy (+39) 04 03 78 74 77 http://people.sissa.it/~itimrov/ _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
