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Problems reading explicit k-points

Posted: Fri Dec 23, 2022 12:17 am
by armando_derezende
Dear VASP community,

I am trying to run calculations with explicit k-points, but I am getting an error reading the file, the warning says "Error reading KPOINTS file. The error occurred at line: 41." and my KPOINTS file has 40 lines. There is no other explanation given.
I was succeeded in similar calculation with same INCAR and do not understand it.

Theseare the tags in my INCAR (which did work in other case):
SYSTEM = "PBE"; PREC = accurate
ISTART = 0; ICHARG = 11
NELM = 60; LREAL = T
NSW = 0; IBRION = -1
POTIM = 0.5000; IALGO = 48
LDIAG = T

Below is my KPOINTS file:
Thank you very much for your attention.

Best regards,
Armando

KPOINTS file:
Explicit k-points list
38
Reciprocal lattice
0.12500000000000 0.12500000000000 0.12500000000000 2
0.37500000000000 0.12500000000000 0.12500000000000 2
-0.37500000000000 0.12500000000000 0.12500000000000 2
-0.12500000000000 0.12500000000000 0.12500000000000 2
0.12500000000000 0.37500000000000 0.12500000000000 2
0.37500000000000 0.37500000000000 0.12500000000000 2
-0.37500000000000 0.37500000000000 0.12500000000000 2
-0.12500000000000 0.37500000000000 0.12500000000000 2
0.12500000000000 -0.37500000000000 0.12500000000000 2
0.37500000000000 -0.37500000000000 0.12500000000000 2
-0.37500000000000 -0.37500000000000 0.12500000000000 2
-0.12500000000000 -0.37500000000000 0.12500000000000 2
0.12500000000000 -0.12500000000000 0.12500000000000 2
0.37500000000000 -0.12500000000000 0.12500000000000 2
-0.37500000000000 -0.12500000000000 0.12500000000000 2
-0.12500000000000 -0.12500000000000 0.12500000000000 2
0.12500000000000 0.12500000000000 0.37500000000000 2
0.37500000000000 0.12500000000000 0.37500000000000 2
-0.37500000000000 0.12500000000000 0.37500000000000 2
-0.12500000000000 0.12500000000000 0.37500000000000 2
0.12500000000000 0.37500000000000 0.37500000000000 2
0.37500000000000 0.37500000000000 0.37500000000000 2
-0.37500000000000 0.37500000000000 0.37500000000000 2
-0.12500000000000 0.37500000000000 0.37500000000000 2
0.12500000000000 -0.37500000000000 0.37500000000000 2
0.37500000000000 -0.37500000000000 0.37500000000000 2
-0.37500000000000 -0.37500000000000 0.37500000000000 2
-0.12500000000000 -0.37500000000000 0.37500000000000 2
0.12500000000000 -0.12500000000000 0.37500000000000 2
0.37500000000000 -0.12500000000000 0.37500000000000 2
-0.37500000000000 -0.12500000000000 0.37500000000000 2
-0.12500000000000 -0.12500000000000 0.37500000000000 2
0.00000000 0.00000000 0.00000000 0
0.12500000 0.00000000 0.12500000 0
0.25000000 0.00000000 0.25000000 0
0.37500000 0.00000000 0.37500000 0
0.50000000 0.00000000 0.50000000 0

Re: Problems reading explicit k-points

Posted: Fri Dec 23, 2022 2:37 pm
by alexey.tal
Dear Armando,

According to your KPOINTS file, 38 points should be read, but only 37 points are actually provided. The error while reading line 41 is because there should be a line with the 38th k-point. Make sure that you actually provide all the k-points that you specify in line 2.

Re: Problems reading explicit k-points

Posted: Thu Jan 05, 2023 9:26 pm
by armando_derezende
Dear Alexey,

Thank you for your answer. I repeated the calculation as you said, using Explicit k-points list 37. But I got the same error: "Error reading KPOINTS file. The error occurred at line: 41."
Is there any other issue I can look for or a workaround I can try?

Best regards,
Armando

Re: Problems reading explicit k-points

Posted: Tue Jan 10, 2023 1:01 pm
by alexey.tal
Could you perhaps try a single k-point to see if it works? Also, it would be helpful if you could provide all the input and output files (see forum guidelines).

Re: Problems reading explicit k-points

Posted: Fri Jan 13, 2023 4:35 pm
by armando_derezende
Dear Alexey,

I tried using one single K-point, coming to the same error. The inputs and the OUTCAR are attached.
I hope it helps finding out what is wrong. I am sure it is a small mistake.

Best regards,
Armando

Re: Problems reading explicit k-points

Posted: Fri Jan 13, 2023 5:08 pm
by alexey.tal
In the provided INCAR, the tetrahedron method is selected (ISMEAR = -5). If you want to use the tetrahedron method with explicit k-points mesh, you have to extend the list of k points by a list of all tetrahedra (see wiki KPOINTS).