[Pw_forum] Error in TDFPT calculations

meysam pazoki meysam.pazoki at gmail.com
Wed Sep 16 16:44:14 CEST 2015 

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)?  the two values correspond to the investigated dipole strength
and the one calculated from sum rule?

The second question arises:  why the frequency column in chi_i_j (second
column) is equal to the S(E) always?
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



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.
>> 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
>>
>> 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
>>>>>> /
>>>>>>
>>>>>
>>>>> --
>>>>> ********************************************************
>>>>> - 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: <giuseppe.mattioli at ism.cnr.it>
>>>>>
>>>>> _______________________________________________
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>>>>> http://pwscf.org/mailman/listinfo/pw_forum [3]
>>>>>
>>>>
>>>
>>>
>>> Links:
>>> ------
>>> [1] tel:%2B%2039%2006%2090672836
>>> [2] tel:%2B39%2006%2090672316
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>>>
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>>
>>
>>
>
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