Internal ERROR RSPHER:running out of buffer
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:
- please check if the optimized output geometry of the structural optimization is reasonable (pressure, XDATCAR,...)
- if it is, please do the following:
search for the following lines in nonlr.F
IF (IRMAX > NONLR_S%IRMAX) THEN
! IRMAX is the maximum global number, could be improved !!!!
NONLR_S%IRMAX =IRMAX *1.1
IF( IRALLOC > NONLR_S%IRALLOC) THEN
! more safety on parallel machines increase by 20 %
(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).