Bug report for GW calculations in VASP

[vineet_kumar_sharma]

BS_GW.zip

Dear VASP users,
I am performing GW calculations using the VASP-6.4.2 version and got an error as pasted here

Code: Select all

 _     ____    _    _    _____     _                     |
|                    | |   |  _ \  | |  | |  / ____|   | |                    |
|                    | |   | |_) | | |  | | | |  __    | |                    |
|                    |_|   |  _ <  | |  | | | | |_ |   |_|                    |
|                     _    | |_) | | |__| | | |__| |    _                     |
|                    (_)   |____/   \____/   \_____|   (_)                    |
|                                                                             |
|     internal error in: mkpoints_full.F  at line: 1282                       |
|                                                                             |
|     internal error in KPOINT_IN_FULL_GRID: can not find 5.551e-17           |
|     -3.333e-1 8.333e-1                                                      |
|                                                                             |
|     If you are not a developer, you should not encounter this problem.      |
|     Please submit a bug report.  

Could you please help me to fix this issue?

Regards,
Vineet Kumar Sharma

[ferenc_karsai]

Unfortunately we don't have a proper solution for that problem at the moment, but you can circumvent it by switching off symmetry (ISYM=0 or ISYM=-1). This will lead to possibly more irreducible k-points and a larger computational effort.