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input file for tutorial 3

Posted: Tue Jul 23, 2019 8:39 pm
by hameed1987
Dear All,
Hope you all have a good time
I did tutorial 3, the case of Starting the convergence study with respect to k-points, but it gave an error. I attached the input file for the tutorial. The error is shown as below. Please help me to solve the problem. I followed the steps as shown in website tutorial 3



--- !BUG
src_file: getkgrid.F90
src_line: 454
mpi_rank: 1
message: |
The argument nkpt= 2, does not match
the number of k points generated by kptopt, kptrlatt, shiftk,
and the eventual symmetries, that is, nkpt= 10.
However, note that it might be due to the user,
if nkpt is explicitely defined in the input file.
In this case, please check your input file.

Regards
Hameed

Re: input file for tutorial 3

Posted: Thu Jul 25, 2019 11:16 am
by ebousquet
Dear Hameed,
Are you sure to read the tutorial page https://docs.abinit.org/tutorial/base3/? This error message is part of the tuto, please read it all along while running your calculations.
Cheers,
Eric

Re: input file for tutorial 3

Posted: Thu Jul 25, 2019 8:34 pm
by hameed1987
ebousquet wrote:Dear Hameed,
Are you sure to read the tutorial page https://docs.abinit.org/tutorial/base3/? This error message is part of the tuto, please read it all along while running your calculations.
Cheers,
Eric


Dear Eric,
Thanks for the response. I have read the tutorial, and I saw the massage error, but I thought of that how to slove the problem.
Also, I suffer from making an input file for a ternary compound. Could you please advise how to arrange it. The first step what should I do?
Your help is highly appreciated in advance.

Thanks
Hameed