vasp报错解决1

Error EDDDAV: Call to ZHEGV failed. Returncode =   9 2  16

此条错误的来源为vasp编译有问题，尽管编译通过，但是计算磁性的时候还是无法正常运行

解决办法：

编译安装新版vasp5.4.1

makefile文件如下

# Precompiler options
CPP_OPTIONS= -DMPI -DHOST=\"LinuxIFC\" -DIFC \
             -DCACHE_SIZE=16000 -DPGF90 -Davoidalloc \
             -DMPI_BLOCK=8000 -DscaLAPACK -Duse_collective \
             -DnoAugXCmeta -Duse_bse_te \
             -Duse_shmem -Dtbdyn \
             -DVASP2WANNIER90


CPP        = fpp -f_com=no -free -w0  $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)


FC         = mpif90
FCL        = mpif90 -mkl


FREE       = -free -names lowercase


FFLAGS     = -assume byterecl -FR -heap-arrays
OFLAG      = -O1 -ip
OFLAG_IN   = $(OFLAG)
DEBUG      = -O0 -FR


MKL_PATH   = /public/software/compiler/intel/composer_xe_2013_sp1.0.080/mkl/lib/intel64
BLAS       = -L$(MKL_PATH) -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_intel_thread
LAPACK     = -L$(MKL_PATH) -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_intel_thread
BLACS      = -L$(MKL_PATH) -lmkl_blacs_openmpi_lp64
SCALAPACK  = $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)


OBJECTS    = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o \
             $(MKLROOT)/interfaces/fftw3xf/libfftw3xf_intel.a
INCS       =-I$(MKLROOT)/include/fftw


LLIBS      = $(SCALAPACK) $(LAPACK) $(BLAS) ../../libwannier-v1.2.a


OBJECTS_O1 += fft3dfurth.o fftw3d.o fftmpi.o fftmpiw.o
OBJECTS_O2 += fft3dlib.o


# For what used to be vasp.5.lib
CPP_LIB    = $(CPP)
FC_LIB     = $(FC)
CC_LIB     = icc

CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB   = $(FREE)


OBJECTS_LIB= linpack_double.o getshmem.o


# Normally no need to change this
SRCDIR     = ../../src
BINDIR     = ../../bin