ABINIT Discussion Forums

Dear All,
I tried to make optimization for many pressure for a ternary perovskie, it runs for almost 5 hrs and gives me below error

--- !BUG
src_file: matr3inv.F90
src_line: 84
mpi_rank: 10
message: |
Attempting to invert real(8) 3x3 array
NaN NaN NaN NaN NaN NaN NaN NaN NaN
==> determinant= NaN is zero.

Could any of you please help me to solve this error

Regards

Dear Hameed,
Could you give us the input/output files to see how it reaches this state?
Best wishes,
Eric

Dear Eric,

I attached my input file and also it gives this error as well

-- !ERROR
src_file: setup_sigma.F90
src_line: 675
mpi_rank: 16
message: |
k-point: [ 5.0000E-01, 5.0000E-01, 5.0000E-01] not in the kbz set

Dear Eric,

I am sorry the previous input file and error was for GW calculation,

For optimization under some pressure, I attached my input file and my errors are
I have no strprecon in my input file at all,

Current rprimd gives negative (R1xR2).R3 .
Rprimd = -4.720971E+00 -4.720971E+00 7.649742E+00
7.649742E+00 -4.720971E+00 -4.720971E+00
-4.720971E+00 7.649742E+00 -4.720971E+00
Action: if the cell size and shape are fixed (optcell==0),
exchange two of the input rprim vectors;
if you are optimizing the cell size and shape (optcell/=0),
maybe the move was too large, and you might try to decrease strprecon.
Also,

-- !BUG
src_file: matr3inv.F90
src_line: 84
mpi_rank: 10
message: |
Attempting to invert real(8) 3x3 array
NaN NaN NaN NaN NaN NaN NaN NaN NaN
==> determinant= NaN is zero.

Dear Hameed,
Your dilatmx is quite large, do you really need such a large value (better to have <1.1)? If this is the case maybe your intial cell parameters are too far from the relaxed ones?
Best wishes,
Eric