Hi,
Sometimes puting Diag.DivideAndConquer .flase. and/or starting from
a fresh density matrix, is able to overcome that problem.
Good luck,
Roberto
On Fri, 7 Dec 2012, bedamani singh wrote:
Hi everybody,
I am using siesta for a quite time and everything was going smoothly.
Suddenly, an error "Clustered eigenvectors not converged - more memory
required Failure to converge standard eigenproblem" shows up. I try to
rerun with already relaxed systems, but the error persists. And by seeing
previous mailing list, I have increased Diag.Memory values. Also I have
included in the Src/arch.make -DMPI and $(DEFS) as given below. Please
somebody tell me the solution for this
Bedamani
****************************************************************************************************************************************************************************
.SUFFIXES:
.SUFFIXES: .f .F .o .a .f90 .F90
SIESTA_ARCH=i686-pc-linux-gnu--unknown
FPP=
FPP_OUTPUT=
FC=f95
RANLIB=ranlib
SYS=nag
SP_KIND=4
DP_KIND=8
KINDS=$(SP_KIND) $(DP_KIND)
FFLAGS=-g -O2
FPPFLAGS= -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
LDFLAGS=
ARFLAGS_EXTRA=
FCFLAGS_fixed_f=
FCFLAGS_free_f90=
FPPFLAGS_fixed_F=
FPPFLAGS_free_F90=
BLAS_LIBS=-lblas
LAPACK_LIBS=-llapack
BLACS_LIBS=
SCALAPACK_LIBS=
COMP_LIBS=dc_lapack.a
NETCDF_LIBS=
NETCDF_INTERFACE=
LIBS=$(SCALAPACK_LIBS) $(BLACS_LIBS) $(LAPACK_LIBS) $(BLAS_LIBS)
$(NETCDF_LIBS)
#SIESTA needs an F90 interface to MPI
#This will give you SIESTA's own implementation
#If your compiler vendor offers an alternative, you may change
#to it here.
MPI_INTERFACE=libmpi_f90
MPI_INCLUDE=$(MPI_ROOT)/include
DEFS_MPI=-DMPI
DEFS=$(DEFS_CDF) $(DEFS_MPI)
#Dependency rules are created by autoconf according to whether
#discrete preprocessing is necessary or not.
.F.o:
$(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F)
$(DEFS) $<
.F90.o:
$(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_free_F90)
$(DEFS) $<
.f.o:
$(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_fixed_f) $(DEFS) $<
.f90.o:
$(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_free_f90) $(DEFS) $<
