I've been trying to run a TDHF calculation with an explicit k-point (0.333333 0.333333 0.000000 for a hexagonal cell). The initial static calculation and the one after with LOPTICS = True both worked, but in the last step with ALGO = TDHF I got the following error:
Code: Select all
internal ERROR in RE_READ_KPOINTS: the total number of non zero k-points in the
full Brillouine zone has changed 2 6
trying to continue but this does not look good at all
responsefunction array rank= 50700
LDA part: xc-table for Pade appr. of Perdew
-----------------------------------------------------------------------------
| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: screened_2e.F at line: 102 |
| |
| internal error in SETUP_IRZ_MAP: WDES%NKPTS needs to be identical |
| to KPOINTS_FULL_ORIG%NKPTS |
-----------------------------------------------------------------------------
| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: screened_2e.F at line: 102 |
| |
| internal error in SETUP_IRZ_MAP: WDES%NKPTS needs to be identical |
| to KPOINTS_FULL_ORIG%NKPTS |
-----------------------------------------------------------------------------
| _ ____ _ _ _____ _ |
| | | | _ \ | | | | / ____| | | |
| | | | |_) | | | | | | | __ | | |
| |_| | _ < | | | | | | |_ | |_| |
| _ | |_) | | |__| | | |__| | _ |
| (_) |____/ \____/ \_____| (_) |
| |
| internal error in: screened_2e.F at line: 102 |
| |
| internal error in SETUP_IRZ_MAP: WDES%NKPTS needs to be identical |
| to KPOINTS_FULL_ORIG%NKPTS |
| usually this requires to regenerate the k-point grid without |
| symmetry |
| WDES%NKPTS, KPOINTS_FULL_ORIG%NKPTS= 2 6 |
| |
| If you are not a developer, you should not encounter this problem. |
| Please submit a bug report. |
| |
-----------------------------------------------------------------------------
Attached are my files.
Thanks!