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
Input file for optimization
Moderator: bguster
-
hameed1987
- Posts: 41
- Joined: Sat Jun 22, 2019 12:45 pm
- Location: The UK
Input file for optimization
Dear All,
WR
Hameed
WR
Hameed
Re: Input file for optimization
Dear Hameed,
Could you give us the input/output files to see how it reaches this state?
Best wishes,
Eric
Could you give us the input/output files to see how it reaches this state?
Best wishes,
Eric
-
hameed1987
- Posts: 41
- Joined: Sat Jun 22, 2019 12:45 pm
- Location: The UK
Re: Input file for optimization
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
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
- Attachments
-
tgw1_1.in- (4.58 KiB) Downloaded 253 times
Dear All,
WR
Hameed
WR
Hameed
-
hameed1987
- Posts: 41
- Joined: Sat Jun 22, 2019 12:45 pm
- Location: The UK
Re: Input file for optimization
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.
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.
- Attachments
-
- tbase3_1.in
- (2.84 KiB) Downloaded 220 times
-
- tbase3_1.in
- (2.84 KiB) Downloaded 222 times
Dear All,
WR
Hameed
WR
Hameed
Re: Input file for optimization
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
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