[Pw_forum] Error in TDFPT calculations
Iurii Timrov
itimrov at sissa.it
Tue Sep 15 15:11:51 CEST 2015
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
>>>> /
>>>
>>> --
>>> ********************************************************
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>>> ne peuvent être fondèes que sur l'utilitè commune
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>>> 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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>>> Pw_forum at pwscf.org
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>
>
>
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