Bug with B3LYP with VWN3 optimiztion

[shweta_choudhary]

Hi Developers,

While optimizing a crystal structure with B3LYP, the following bug is printed in the output:

Code: Select all

 -----------------------------------------------------------------------------
|                     _     ____    _    _    _____     _                     |
|                    | |   |  _ \  | |  | |  / ____|   | |                    |
|                    | |   | |_) | | |  | | | |  __    | |                    |
|                    |_|   |  _ <  | |  | | | | |_ |   |_|                    |
|                     _    | |_) | | |__| | | |__| |    _                     |
|                    (_)   |____/   \____/   \_____|   (_)                    |
|                                                                             |
|     internal error in: nonlr.F  at line: 969                                |
|                                                                             |
|     RSPHER: internal ERROR: 4176 -105 65535 0                               |
|                                                                             |
|     If you are not a developer, you should not encounter this problem.      |
|     Please submit a bug report.                                             |
|                                                                             |
 -----------------------------------------------------------------------------

[hm076:44143:0:44143] Caught signal 11 (Segmentation fault: address not mapped to object at address 0xffffffff956e7b90)

Any reason?

Thanks!

[martin.schlipf]

Which system are you interested in? Please attach the input and output of your calculation.

One common issue is that the relaxation does not converge properly because either an electronic SCF failed or a too large step is taken which pushes the ions to close to each other. Please inspect the structure of your calculation and check if it is sane for the whole relaxation trajectory.