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I am facing problem during optimization of PbSe structure and found error is

--- !ERROR
src_file: symkpt.F90
src_line: 245
mpi_rank: 0
message: |
Chksymbreak=1 . It has been observed that the k point grid is not symmetric :
for the symmetry number 3
with symrc1= 0 0 1 -1 -1 -1 1 0 0
the symmetric of the k point number 64 with components -1.250000E-01 -1.250000E-01 -1.250000E-01
does not belong to the k point grid.
Read the description of the input variable chksymbreak,
You might switch it to zero, or change your k point grid to one that is symmetric.
...

--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 14.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.

I think your question is posted in the wrong part of the forum, this section is for response functions (phonons, electric field, etc). Your question is more of a ground state question.

In any case, what are you using for kptrlatt, and shiftk?

jzwanzig wrote:I think your question is posted in the wrong part of the forum, this section is for response functions (phonons, electric field, etc). Your question is more of a ground state question.

In any case, what are you using for kptrlatt, and shiftk?

Thanks for your time and reply

I am using shiftk

kiran wrote:

jzwanzig wrote:I think your question is posted in the wrong part of the forum, this section is for response functions (phonons, electric field, etc). Your question is more of a ground state question.

In any case, what are you using for kptrlatt, and shiftk?

Thanks for your time and reply

I am using shiftk

Dear sir,
During PDOS caluclations after LNCP_PDOS_Uko_DS2_DEN program gets terminated, I found this error msg which is given below

fftdatar_write: About to write data to: LNCP_PDOS_Uko_DS2_DEN with iomode IO_MODE_FORTRAN
IO operation completed. cpu_time: 0.0 [s], walltime: 0.0 [s]
partial_dos_fractions: cpu_time: 43512.38[s], walltime: 43479.77 [s]
APPLICATION TERMINATED WITH THE EXIT STRING: Floating point exception (signal 8)

Please let me know how to rectify this issue and input file is attached.

Thanks in advance