Regarding execution of SOC and GW based calculations

[Poonam_Chauhan]

We installed vasp_6.4.1, but after running make test command we got the following error:
The following tests failed, please check the output file manually:
bulk_InP_SOC_G0W0_sym bulk_InP_SOC_G0W0_sym_RPR bulk_SiO2_LOPTICS bulk_SiO2_LOPTICS_RPR bulk_SiO2_LPEAD bulk_SiO2_LPEAD_RPR SiC8_GW0R Tl_x Tl_x_RPR Tl_y Tl_y_RPR Tl_z Tl_z_RPR
makefile:21: recipe for target 'test' failed
make[1]: *** [test] Error 1
make[1]: Leaving directory '/home/hp/vasp.6.4.1/testsuite'
makefile:36: recipe for target 'test' failed
make: *** [test] Error 2

[pedro_melo]

Dear Poonam_Chauhan,

Could you please provide me with the makefile.include as well as the OUTCAR files of the tests that failed?

Kind regards,
Pedro MeLo

[Poonam_Chauhan]

Sir i have attached the makefile.include.

1. makefile.include
# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxIFC\" \
-DMPI -DMPI_BLOCK=32000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=16000 \
-Davoidalloc \
-Dvasp6 \
-Duse_bse_te \
-Dtbdyn \
-Dfock_dblbuf

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

FC = mpiifort
FCL = mpiifort

FREE = -free -names lowercase

FFLAGS = -assume byterecl -w

OFLAG = -O2 -ipo -xCORE-AVX2
OFLAG_IN = $(OFLAG)
DEBUG = -O0

OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
OBJECTS_O1 += 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

# For the parser library
CXX_PARS = icpc
LLIBS = -lstdc++

##
## Customize as of this point! Of course you may change the preceding
## part of this file as well if you like, but it should rarely be
## necessary ...
##

# When compiling on the target machine itself, change this to the
# relevant target when cross-compiling for another architecture
VASP_TARGET_CPU ?= -xHOST
FFLAGS += $(VASP_TARGET_CPU)

# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
FCL += -qmkl=cluster
MKLROOT ?= /opt/intel/oneapi/mkl/2023.2.0/
LLIBS += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
INCS =-I$(MKLROOT)/include/fftw

# HDF5-support (optional but strongly recommended)
#CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT ?= /home/hp/hdf5-1.10.7/hdf5/
#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
#INCS += -I$(HDF5_ROOT)/include

# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS += -DVASP2WANNIER90
#WANNIER90_ROOT ?= /home/hp/wannier90-3.1.0/
#LLIBS += -L$(WANNIER90_ROOT)/libwannier.a

[Poonam_Chauhan]

The character limit in vasp forum is 20000 so how i share outcar files of failed tests.

[pedro_melo]

Dear Poonam_Chauhan,

You can create a tar file with your makefile.include and the OUTCAR files for each test that failed, and then upload said tar file to the forum.

Kind regards,
Pedro Melo

[Poonam_Chauhan]

Sir i have attached the tar file of OUTCAR files of each test failed with makefile.include.

[pedro_melo]

Dear Poonam_Chauhan,

I have been on vacations, and am only back today. Meanwhile, I was able to run all the tests that you mentioned on your initial post and all of them ran successfully. There might be something wrong with your makefile.include. I will have a look at it, but in the meanwhile, could you tell me if you have been able to run VASP 6.4.1 successfully on other systems?

Kind regards,
Pedro Melo

[Poonam_Chauhan]

Sir all the calculations run successfully and i am facing problem just for GW, gw-bse calculations. Can you help me to out this problem. Additionally can you check my make.include file.
# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxIFC\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Duse_bse_te \
-Dtbdyn \
-Dfock_dblbuf

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

FC = mpiifort
FCL = mpiifort

FREE = -free -names lowercase

FFLAGS = -assume byterecl -w

OFLAG = -O2 -ipo -xCORE-AVX2
OFLAG_IN = $(OFLAG)
DEBUG = -O0

OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
OBJECTS_O1 += 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

# For the parser library
CXX_PARS = icpc
LLIBS = -lstdc++

##
## Customize as of this point! Of course you may change the preceding
## part of this file as well if you like, but it should rarely be
## necessary ...
##

# When compiling on the target machine itself, change this to the
# relevant target when cross-compiling for another architecture
VASP_TARGET_CPU ?= -xHOST
FFLAGS += $(VASP_TARGET_CPU)

# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
FCL += -qmkl=sequential
MKLROOT ?= /opt/intel/oneapi/mkl/2023.2.0/
LLIBS += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
INCS =-I$(MKLROOT)/include/fftw

# HDF5-support (optional but strongly recommended)
#CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT ?= /home/ashok/hdf5-1.10.7/hdf5/
#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
#INCS += -I$(HDF5_ROOT)/include

# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS += -DVASP2WANNIER90
#WANNIER90_ROOT ?= /home/ashok/wannier90-3.1.0/
#LLIBS += -L$(WANNIER90_ROOT)/libwannier.a

[Poonam_Chauhan]

sir i further install vasp by removing # before wannier path, but still i got the same error i.e. vasp is not compiled using wannier interface.

[merzuk.kaltak]

Dear poonam_chauhan,

Use following makefile.include to compile vasp with wannier90 support:

Code: Select all

# Default precompiler options
CPP_OPTIONS = -DHOST=\"LinuxIFC\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Duse_bse_te \
-Dtbdyn \
-Dfock_dblbuf

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

FC = mpiifort
FCL = mpiifort

FREE = -free -names lowercase

FFLAGS = -assume byterecl -w

OFLAG = -O2 -ipo -xCORE-AVX2
OFLAG_IN = $(OFLAG)
DEBUG = -O0

OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
OBJECTS_O1 += 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

# For the parser library
CXX_PARS = icpc
LLIBS = -lstdc++

##
## Customize as of this point! Of course you may change the preceding
## part of this file as well if you like, but it should rarely be
## necessary ...
##

# When compiling on the target machine itself, change this to the
# relevant target when cross-compiling for another architecture
VASP_TARGET_CPU ?= -xHOST
FFLAGS += $(VASP_TARGET_CPU)

# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
FCL += -qmkl=sequential
MKLROOT ?= /opt/intel/oneapi/mkl/2023.2.0/
LLIBS += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
INCS =-I$(MKLROOT)/include/fftw

# HDF5-support (optional but strongly recommended)
#CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT ?= /home/ashok/hdf5-1.10.7/hdf5/
#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
#INCS += -I$(HDF5_ROOT)/include

# For the VASP-2-Wannier90 interface (optional)
CPP_OPTIONS += -DVASP2WANNIER90
WANNIER90_ROOT ?= /home/ashok/wannier90-3.1.0/
LLIBS += -L$(WANNIER90_ROOT)/libwannier.a

To compile successfully, first copy the wannier90 library libwannier.a to

Code: Select all

/home/ashok/wannier90-3.1.0/

Then run following two commands:

Code: Select all

make veryclean
make DEPS=1 -j 4 std gam ncl 

If you fail to compile vasp, please post the stdout in the forum.

[Poonam_Chauhan]

Sir i used same make.include file as you gave me and also specify the path of libwannier.a but i got the error during installion of vasp
error :
po: warning #11021: unresolved wannier_run_
Referenced in /tmp/ipo_ifortSykMZg.o
ipo: warning #11021: unresolved wannier_setup_
Referenced in /tmp/ipo_ifortSykMZg.o
/tmp/ipo_ifortsQA4wi7.o: In function `mlwf_mp_mlwf_wannier90_setup_':
ipo_out7.f:(.text.hot0017b+0xc54c): undefined reference to `wannier_setup_'
/tmp/ipo_ifortsQA4wi7.o: In function `mlwf_mp_mlwf_wannier90_run_':
ipo_out7.f:(.text.hot00185+0x2cea): undefined reference to `wannier_run_'
ipo_out7.f:(.text.hot00185+0x55f5): undefined reference to `wannier_run_'
makefile:132: recipe for target 'vasp' failed
make[2]: *** [vasp] Error 1
make[2]: Leaving directory '/home/ashok/vasp.6.4.1/build/gam'
cp: cannot stat 'vasp': No such file or directory
makefile:129: recipe for target 'all' failed
make[1]: *** [all] Error 1
make[1]: Leaving directory '/home/ashok/vasp.6.4.1/build/gam'
makefile:13: recipe for target 'gam' failed
make: *** [gam] Error 2
make: *** Waiting for unfinished jobs....
/tmp/ipo_iforthQieWR7.o: In function `mlwf_mp_mlwf_wannier90_setup_':
ipo_out7.f:(.text.hot0017e+0xc56c): undefined reference to `wannier_setup_'
/tmp/ipo_iforthQieWR7.o: In function `mlwf_mp_mlwf_wannier90_run_':
ipo_out7.f:(.text.hot00189+0x2cea): undefined reference to `wannier_run_'
ipo_out7.f:(.text.hot00189+0x55f5): undefined reference to `wannier_run_'
makefile:132: recipe for target 'vasp' failed
make[2]: *** [vasp] Error 1
make[2]: Leaving directory '/home/ashok/vasp.6.4.1/build/std'
cp: cannot stat 'vasp': No such file or directory
makefile:129: recipe for target 'all' failed
make[1]: *** [all] Error 1
make[1]: Leaving directory '/home/ashok/vasp.6.4.1/build/std'
makefile:13: recipe for target 'std' failed
make: *** [std] Error 2
/tmp/ipo_ifortSykMZg7.o: In function `mlwf_mp_mlwf_wannier90_setup_':
ipo_out7.f:(.text.hot0017f+0xc56c): undefined reference to `wannier_setup_'
/tmp/ipo_ifortSykMZg7.o: In function `mlwf_mp_mlwf_wannier90_run_':
ipo_out7.f:(.text.hot0018a+0x2cea): undefined reference to `wannier_run_'
ipo_out7.f:(.text.hot0018a+0x55f5): undefined reference to `wannier_run_'
makefile:132: recipe for target 'vasp' failed
make[2]: *** [vasp] Error 1
make[2]: Leaving directory '/home/ashok/vasp.6.4.1/build/ncl'
cp: cannot stat 'vasp': No such file or directory
makefile:129: recipe for target 'all' failed
make[1]: *** [all] Error 1
make[1]: Leaving directory '/home/ashok/vasp.6.4.1/build/ncl'
makefile:13: recipe for target 'ncl' failed
make: *** [ncl] Error 2

[Poonam_Chauhan]

Sir in case of vasp 6.4.1 should we make different module for different type of calculation (i.e. soc and GW)?

[merzuk.kaltak]

There seems to be a problem with your wannier90 library.
It seems your linked libwannier.a library does not include the subroutines VASP calls. This points to an issue with your wannier90 installation. Please contact wannier90 support. Also, take a look at our supported toolchains to avoid using an incompatible version of wannier90.

[merzuk.kaltak]

Sir in case of vasp 6.4.1 should we make different module for different type of calculation (i.e. soc and GW)?

Usually, only one module file requires to set up the environment for running vasp.
GW, SOC and other features/algorithms are selected by the user using a INCAR file.

[Poonam_Chauhan]

Sir i recheck wannier installation i think it install correctly.