simulation of the structure containing carbon and lithium atoms

[hlee]

Dear Mishchenka Valery:

Could you provide your new nscf.out?

Sincerely,

H. Lee

[mishchenka]

Dear H. Lee,

I am sending you the text of the compressed file C2H1.nscf.out, which was obtained during the simulation, as an attachment.
May I ask you one more question concerning this error observed during the simulation. I have tried to perform an analysis of the causes of the error. It is clear that this error occurs when checking the data of a three-dimensional array with values xx_c, yy_c, zz_cc for exceeding the value -eps5 in the module epw_setup.f90. These array values go through several conversion steps through a number of modules, and in particular in the epw_readin.f90 module managed by the main epw.f90 module. In looking through the software modules, I could not find the text of the environment_start (code) module, which is called in epw.f90. As a result, I have not yet found where in the EPW software package, in which module, the reading of this data from the QE program is done. Can you give me the name of the module where these operations are performed and indicate where the text of this module can be viewed. I can note, that not all texts of modules and subroutines I found in folder src, which is delivered as a part of EPW software package on my computer.

Thanks for the answer!

Best regards,
Mishchenka Valery.

[hlee]

Dear Mishchenka Valery:

The file you uploaded is the same as that you uploaded on Thu Jul 29, 2021 7:37 am and I think that it comes from the calculation with nosym=.true.

Could you provide your new nscf.out?

As I said, I want to look at your new nscf.out which comes from the calculation without nosym=.true.

Sincerely,

H. Lee

[mishchenka]

Dear H. Lee,

Sorry for the error, I am sending the text of the compressed C6Li1.nscf.out file from the simulation as attachment.

Thanks for the answer!

Best regards,
Mishchenka Valery

[hlee]

Dear Mishchenka Valery:

Code: Select all

     number of k points=   247  Marzari-Vanderbilt smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0200000

Even though you specified 100 k points in nscf.in without nosym=.true. , pw.x generates 247 k points.
In order to solve this issue, you need to use calculation='bands' instead of calculation='nscf' in nscf.in without nosym=.true.

Please see the first item of the section "Incompatible changes in EPW v5.3" at https://docs.epw-code.org/doc/Releases.html#epw-v5-3

Sincerely,

H. Lee

[mishchenka]

Dear H. Lee,

Thank you for your reply. Thanks to your help and the choice of a 12x12x1 grid, it was possible to run the simulation with the EPW software without errors until the end. I would like to get and print out a number of simulation results to investigate scattering rates and velocity matrix elements. To do this, as I understood from the description of the input EPW parameters, it is necessary to set scattering = .true.and vme= .true. But it is not clear to me how the values of these parameters can be printed. In the appendix I give the compressed text of the file C6Li1.epw.in, in which I try to arrange the printing of the above parameters using the wdata(i) operator. However, when I do this, the program stops with a warning:

Unrecognised keyword(s) in input file, see also output file....

Thanks for the answer!

Best regards,
Mishchenka Valery.

[hlee]

Dear Mishchenka Valery:

In the appendix I give the compressed text of the file C6Li1.epw.in, in which I try to arrange the printing of the above parameters using the wdata(i) operator.

It seems that you didn't upload epw.in, but epw.out.

In addition, I don't know about the transport part of EPW and you need to wait for other developers' answer.

Sincerely,

H. Lee

[mishchenka]

Dear H. Lee,

Thank you for your reply. In the appendix I send the compressed text of files C6Li1.epw.in and C6Li1.epw.out, with which I try to arrange printing of scattering rates values and electron velocities with operator wdata(i). On running these files the program stops with a warning:

Unrecognised keyword(s) in input file, see also output file....

What is the reason for this error? Thanks for the answer!

Best regards,
Mishchenka Valery.

[hlee]

Dear Mishchenka Valery:

Code: Select all

  wdata(1)    = 'scattering_rates_plot = .true.'
  wdata(2)    = 'vme_plot = .true.'

I think that there are no input keywords such as scattering_rates_plot and vme_plot.

As I said, regarding your questions on the transport module, you need to wait for other developers' answer.

Sincerely,

H. Lee