Internal ERROR RSPHER:running out of buffer

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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).