Call to ZHEGV failed该怎么解决

Call to ZHEGV failed该怎么解决

1) the RMM-DIIS diagonalisation algorithm is not stable for your specific
setup of the calculation.
--> use ALGO = Normal (blocked Davidson) or
ALGO = Fast (5 steps blocked Davidson, RMM-DIIS)
2)
a) maybe your input geometry was not reasonable (error occurs at the very first ionic
step, please have a look for the geometry data of your run in OUTCAR ) or
b) the last ionic relaxation step lead to an unreasonable geometry (compare the input
and output geometries of the last ionic relaxation steps in XDATCAR).
In that case (2b) it can be he lpful to
--> switch to a different relaxation algorithm (IBRION-tag)
--> reduce the step size of the first step by setting POTIM smaller than the default
value
3) The installation of the LAPACK on your machine was not done properly:
use the LAPACK which is delivered with the code
(vasp.4.lib/lapack_double.o)

these observations apply to the serial version of vasp. the parallel section dealing with vasp on ametisti using the mpi interface will be included later. i used the makefile from janne blomqvist at helsinki university of technology (thanks janne). few things were noticed after a successful compilation. serial version problems: