Internal ERROR RSPHER:running out of buffer

From Error Wiki
Jump to navigation Jump to search

Thi this a very nice, and rather nasty error which tend to occur for large systems (few hundred atoms)

The VASP forum suggest following solutions:

  1. please check if the optimized output geometry of the structural optimization is reasonable (pressure, XDATCAR,...)
  2. if it is, please do the following:
    search for the following lines in nonlr.F
  3. IF (IRMAX > NONLR_S%IRMAX) THEN ! IRMAX is the maximum global number, could be improved !!!! NONLR_S%IRMAX =IRMAX *1.1 LREALLOCATE=.TRUE. ENDIF IF( IRALLOC > NONLR_S%IRALLOC) THEN ! more safety on parallel machines increase by 20 % NONLR_S%IRALLOC =IRALLOC*1.2 LREALLOCATE=.TRUE. ENDIF and change NONLR_S%IRALLOC =IRALLOC*1.1 to NONLR_S%IRALLOC =IRALLOC*1.2 and NONLR_S%IRALLOC =IRALLOC*1.2 to NONLR_S%IRALLOC =IRALLOC*1.3 (or, if necessary to higher values)

Option 2 is implemented in Danny's version of VASP, and as such may solve your problem (unless the boundary is still to small).