Bug: REAL_OPTLAY: internal error (1) 4067298 4072050

[filipejunqueira]

Got this beauty here. Anyone knows what it could be?
System is not too complex, less then 100 atoms.

Code: Select all

RMM: 119     0.211991629741E+06   -0.10567E+04    0.54105E+03  1016   0.322E+03    0.388E+02
RMM: 120     0.214390881078E+06    0.23993E+04    0.13157E+04  1016   0.176E+03
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|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The electronic self-consistency was not achieved in the given           |
|     number of steps (NELM). The forces and other quantities evaluated       |
|     might not be reliable so examine the results carefully. If you find     |
|     spurious results, we suggest increasing NELM, if you were close to      |
|     convergence or switching to a different ALGO or adjusting the           |
|     density mixing parameters otherwise.                                    |
|                                                                             |
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   3 F= 0.21438514E+06 E0= 0.21438514E+06  d E =0.625004E+05
 BRION: g(F)=  0.268E+07 g(S)=  0.000E+00 retain N=  1 mean eig= 0.01
 eig:   0.012
 bond charge predicted
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|                     _     ____    _    _    _____     _                     |
|                    | |   |  _ \  | |  | |  / ____|   | |                    |
|                    | |   | |_) | | |  | | | |  __    | |                    |
|                    |_|   |  _ <  | |  | | | | |_ |   |_|                    |
|                     _    | |_) | | |__| | | |__| |    _                     |
|                    (_)   |____/   \____/   \_____|   (_)                    |
|                                                                             |
|     internal error in: nonlr.F  at line: 582                                |
|                                                                             |
|     REAL_OPTLAY: internal error (1) 4067298 4072050                         |
|                                                                             |
|     If you are not a developer, you should not encounter this problem.      |
|     Please submit a bug report.                                             |
|                                                                             |
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|                     _     ____    _    _    _____     _                     |
|                    | |   |  _ \  | |  | |  / ____|   | |                    |
|                    | |   | |_) | | |  | | | |  __    | |                    |
|                    |_|   |  _ <  | |  | | | | |_ |   |_|                    |
|                     _    | |_) | | |__| | | |__| |    _                     |
|                    (_)   |____/   \____/   \_____|   (_)                    |
|                                                                             |
|     internal error in: nonlr.F  at line: 582                                |
|                                                                             |
|     REAL_OPTLAY: internal error (1) 4067298 4072050                         |
|                                                                             |
|     If you are not a developer, you should not encounter this problem.      |
|     Please submit a bug report.                                             |
|                                                                             |
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|                     _     ____    _    _    _____     _                     |
|                    | |   |  _ \  | |  | |  / ____|   | |                    |
|                    | |   | |_) | | |  | | | |  __    | |                    |
|                    |_|   |  _ <  | |  | | | | |_ |   |_|                    |
|                     _    | |_) | | |__| | | |__| |    _                     |
|                    (_)   |____/   \____/   \_____|   (_)                    |
|                                                                             |
|     internal error in: nonlr.F  at line: 582                                |
|                                                                             |
|     REAL_OPTLAY: internal error (1) 4067298 4072050                         |
|                                                                             |
|     If you are not a developer, you should not encounter this problem.      |
|     Please submit a bug report.                                             |
|                                                                             |
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|                     _     ____    _    _    _____     _                     |
|                    | |   |  _ \  | |  | |  / ____|   | |                    |
|                    | |   | |_) | | |  | | | |  __    | |                    |
|                    |_|   |  _ <  | |  | | | | |_ |   |_|                    |
|                     _    | |_) | | |__| | | |__| |    _                     |
|                    (_)   |____/   \____/   \_____|   (_)                    |
|                                                                             |
|     internal error in: nonlr.F  at line: 582                                |
|                                                                             |
|     REAL_OPTLAY: internal error (1) 4067298 4072050                         |
|                                                                             |
|     If you are not a developer, you should not encounter this problem.      |
|     Please submit a bug report.                                             |
|                                                                             |
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 -----------------------------------------------------------------------------
|                     _     ____    _    _    _____     _                     |
|                    | |   |  _ \  | |  | |  / ____|   | |                    |
|                    | |   | |_) | | |  | | | |  __    | |                    |
|                    |_|   |  _ <  | |  | | | | |_ |   |_|                    |
|                     _    | |_) | | |__| | | |__| |    _                     |
|                    (_)   |____/   \____/   \_____|   (_)                    |
|                                                                             |
|     internal error in: nonlr.F  at line: 582                                |
|                                                                             |
|     REAL_OPTLAY: internal error (1) 4067298 4072050                         |
|                                                                             |
|     If you are not a developer, you should not encounter this problem.      |
|     Please submit a bug report.                                             |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                     _     ____    _    _    _____     _                     |
|                    | |   |  _ \  | |  | |  / ____|   | |                    |
|                    | |   | |_) | | |  | | | |  __    | |                    |
|                    |_|   |  _ <  | |  | | | | |_ |   |_|                    |
|                     _    | |_) | | |__| | | |__| |    _                     |
|                    (_)   |____/   \____/   \_____|   (_)                    |
|                                                                             |
|     internal error in: nonlr.F  at line: 582                                |
|                                                                             |
|     REAL_OPTLAY: internal error (1) 4067298 4072050                         |
|                                                                             |
|     If you are not a developer, you should not encounter this problem.      |
|     Please submit a bug report.                                             |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                     _     ____    _    _    _____     _                     |
|                    | |   |  _ \  | |  | |  / ____|   | |                    |
|                    | |   | |_) | | |  | | | |  __    | |                    |
|                    |_|   |  _ <  | |  | | | | |_ |   |_|                    |
|                     _    | |_) | | |__| | | |__| |    _                     |
|                    (_)   |____/   \____/   \_____|   (_)                    |
|                                                                             |
|     internal error in: nonlr.F  at line: 582                                |
|                                                                             |
|     REAL_OPTLAY: internal error (1) 4067298 4072050                         |
|                                                                             |
|     If you are not a developer, you should not encounter this problem.      |
|     Please submit a bug report.                                             |
|                                                                             |
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 -----------------------------------------------------------------------------
|                     _     ____    _    _    _____     _                     |
|                    | |   |  _ \  | |  | |  / ____|   | |                    |
|                    | |   | |_) | | |  | | | |  __    | |                    |
|                    |_|   |  _ <  | |  | | | | |_ |   |_|                    |
|                     _    | |_) | | |__| | | |__| |    _                     |
|                    (_)   |____/   \____/   \_____|   (_)                    |
|                                                                             |
|     internal error in: nonlr.F  at line: 582                                |
|                                                                             |
|     REAL_OPTLAY: internal error (1) 4067298 4072050                         |
|                                                                             |
|     If you are not a developer, you should not encounter this problem.      |
|     Please submit a bug report.                                             |
|                                                                             |
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 -----------------------------------------------------------------------------
|                     _     ____    _    _    _____     _                     |
|                    | |   |  _ \  | |  | |  / ____|   | |                    |
|                    | |   | |_) | | |  | | | |  __    | |                    |
|                    |_|   |  _ <  | |  | | | | |_ |   |_|                    |
|                     _    | |_) | | |__| | | |__| |    _                     |
|                    (_)   |____/   \____/   \_____|   (_)                    |
|                                                                             |
|     internal error in: nonlr.F  at line: 582                                |
|                                                                             |
|     REAL_OPTLAY: internal error (1) 4067298 4072050                         |
|                                                                             |
|     If you are not a developer, you should not encounter this problem.      |
|     Please submit a bug report.                                             |
|                                                                             |
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[henrique_miranda]

Could you share your INCAR, KPOINTS, POSCAR, POTCAR and OUTCAR so I can have a look at this issue?

[filipejunqueira]

Firstly apologies for the super late reply (I've been very ill in the last few months and my work has suffered as consequence of that).
Please note that I've got this error in several calculations, including the one I'm attaching of course.
The entire folder is being uploaded here: https://drive.google.com/drive/folders/ ... sp=sharing
The bug shows in the output of the last scheduler run slurm-17611881.out
The INCAR, POSCAR, KPOINTS, POTCAR and OUTCAR are all in the same folder.
I'd be very grateful if you could have a look at the files.
Thank you!

[henrique_miranda]

It looks like your calculation has other problems besides the REAL_OPTLAY error that you report in the end.
To begin with, it looks like you want to do an ionic relaxation but your electronic minimization is not converging.
This will not work. You need to make sure that your electronic minimization converges.
By looking at your INCAR file I would suggest you change a few things:
1. Try changing ALGO=Fast to ALGO=Normal since its more stable.
2. Remove AMIN (normally the default value is good enough)
3. Remove ADDGRID (this might improve the forces but that is not always the case and it slows down the calculation)
4. The value of NCORE might be too high, I would suggest NCORE=4 for your setup (20 MPI ranks and 42 ions).

Normally the SCF should converge in less than 60 steps (normally less than 30 steps).
If it does not then you should review your settings.

Let me know if this solves the electronic convergence problem.

If the electronic structure does not converge then your ionic relaxation will change the structure drastically and the routines that compute the optimized real space layout might fail as you reported.