[Pw_forum] Error in TDFPT calculations

[meysam pazoki]

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 - Fax +39 06 90672316
>>     E-mail: <giuseppe.mattioli at ism.cnr.it>
>>
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>
>
>
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