Yambo Community Forum

Posted: **Tue Oct 29, 2024 3:27 am**

Dear all,
I run a calculation for a system with the following lattice

 
 CELL_PARAMETERS {bohr}
   15.962193    0.000000    0.000000
    0.000000   13.947070    0.000000
    0.000000    0.000000    9.727789
 
 K_POINTS automatic
  3 3 5 0 0 0

In initialization, yambo shows the following Grid

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Grid dimensions      :   5   3   3

It seems to be inconsistent, what happens?
How to make them consistent？

r_setup and pwscf input files are attached.

Best regards,
Youzhao Lan

Posted: **Tue Oct 29, 2024 9:20 am**

Dear Youzhao,

Most probably all is correct (the QE output is not attached).
Please compare the k points listed by Yambo and the ones of QE output and check it, considering that now the K grid is
ordered as follows and the first K direction is along z.

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Base K vectors       :  K_min[ 1 ]  K_min[ 2 ]  K_min[ 3 ]
  K_min[ 1 ] :  0.000000  0.000000 -0.200000 [rlu]
  K_min[ 2 ] :  0.333333  0.000000  0.000000 [rlu]
  K_min[ 3 ] :  0.000000 -0.333333  0.000000 [rlu]

Best,
Daniele

Posted: **Tue Oct 29, 2024 11:06 am**

Dear Daniele,
Thanks for your quick reply.
PWSCF outfile is attached.
And could you tell what the meaning of K_min is?

Best regards.

Posted: **Thu Oct 31, 2024 7:45 am**

Dear Youzhao,

the k points of qe and yambo are indeed the same, you can compare the list reported in the r_setup in the section

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[02.04] K-grid lattice

with the list in the qe output in cryst. coord..

Yambo just ordered in different way the basis of the k vectors.
K_min is the smallest k vector present in the grid for each vector of the basis, ie essentially the spacing of the grid.
As you can see, the index 1 is along z, the second along x and the third along y, so the yambo grid (5,3,3) is exactly the same of qe (3,3,5).
Best,
Daniele

Yambo Community Forum

Inconsistent Grid dimensions between PWSCF and Yambo

Inconsistent Grid dimensions between PWSCF and Yambo

Re: Inconsistent Grid dimensions between PWSCF and Yambo

Re: Inconsistent Grid dimensions between PWSCF and Yambo

Re: Inconsistent Grid dimensions between PWSCF and Yambo