Structure optimization  [SOLVED]

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Structure optimization

Postby kiran » Sat Apr 15, 2017 10:24 am

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.
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Re: Structure optimization  [SOLVED]

Postby jzwanzig » Sun Apr 16, 2017 11:43 am

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?
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
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Re: Structure optimization

Postby kiran » Thu Dec 20, 2018 9:48 am

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
 
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Re: Regarding PDOS caluclation

Postby kiran » Thu Dec 20, 2018 10:01 am

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
Attachments
LNCP_PDOS_U.in
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