[Pw_forum] Error in TDFPT calculations

[Iurii Timrov]

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
> <meysam.pazoki at gmail.com> wrote:
> 
>> Thanks a lot Luri!
>> 
>> My Best Regards
>> /Meysam
>> 
>> On Tue, Sep 15, 2015 at 3:11 PM, Iurii Timrov <itimrov at sissa.it>
>> 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
>> <meysam.pazoki at gmail.com> 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
>> <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)
>> Tel + 39 06 90672836 [1] - Fax +39 06 90672316 [2]
>> E-mail: <giuseppe.mattioli at ism.cnr.it>
>> 
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-- 
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/