Problems reading explicit k-points

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armando_derezende
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Problems reading explicit k-points

#1 Post by armando_derezende » Fri Dec 23, 2022 12:17 am

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

alexey.tal
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Re: Problems reading explicit k-points

#2 Post by alexey.tal » Fri Dec 23, 2022 2:37 pm

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.

armando_derezende
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Re: Problems reading explicit k-points

#3 Post by armando_derezende » Thu Jan 05, 2023 9:26 pm

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

alexey.tal
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Re: Problems reading explicit k-points

#4 Post by alexey.tal » Tue Jan 10, 2023 1:01 pm

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).

armando_derezende
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Re: Problems reading explicit k-points

#5 Post by armando_derezende » Fri Jan 13, 2023 4:35 pm

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
You do not have the required permissions to view the files attached to this post.

alexey.tal
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Re: Problems reading explicit k-points

#6 Post by alexey.tal » Fri Jan 13, 2023 5:08 pm

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).

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