Dear Andrea
I recompiled yambo with these modules an configuration:
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module --force purge
module load releases/2019b
module load intel/2019b
module load libxc/4.3.4-iccifort-2019.5.281
module load HDF5/1.10.5-iimpi-2019b
module load netCDF/4.7.1-iimpi-2019b
module load netCDF-Fortran/4.5.2-iimpi-2019b
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./configure FC="ifort" PFC="mpiifort" F77="ifort" CC="mpiicc" CXX="mpiicpc" \
--enable-hdf5-par-io \
--enable-mpi \
--enable-open-mp \
--enable-dp \
--with-blas-libs="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm" \
--with-lapack-libs="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm" \
--with-fft-includedir="-I${MKLROOT}/include/fftw" \
--with-fft-libs="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm" \
--with-blacs-libs="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_core -liomp5 -lpthread -lm" \
--with-scalapack-libs="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_core -liomp5 -lpthread -lm" \
--with-netcdf-libs="-L$EBROOTNETCDF/lib64/" \
--with-netcdf-path="$EBROOTNETCDF/" \
--with-netcdf-libdir="$EBROOTNETCDF/lib64/" \
--with-netcdf-includedir="$EBROOTNETCDF/include/" \
--with-netcdff-libs="-L$EBROOTNETCDFMINFORTRAN/lib/" \
--with-netcdff-path="$EBROOTNETCDFMINFORTRAN/" \
--with-netcdff-libdir="$EBROOTNETCDFMINFORTRAN/lib/" \
--with-netcdff-includedir="$EBROOTNETCDFMINFORTRAN/include/" \
--with-hdf5-libs="-L$EBROOTHDF5/lib/" \
--with-hdf5-path="$EBROOTHDF5/" \
--with-hdf5-libdir="$EBROOTHDF5/lib/" \
--with-hdf5-includedir="$EBROOTHDF5/include/"
The output of the configuaration was as:
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# [VER] 5.0.0 r.19466
#
# - GENERAL CONFIGURATIONS -
#
# [SYS] linux@x86_64
# [SRC] /home/ucl/modl/afekete/src/yambo-5.0.0
# [BRN]
# [CMP] /home/ucl/modl/afekete/src/yambo-5.0.0
# [TGT] /home/ucl/modl/afekete/src/yambo-5.0.0
# [BIN] /home/ucl/modl/afekete/src/yambo-5.0.0/bin
# [LIB] /home/ucl/modl/afekete/src/yambo-5.0.0/lib/external
#
# [EDITOR] vim
# [ MAKE ] make
#
# [X] Double precision
# [X] Keep object files
# [X] Run-Time timing profile
# [-] Run-Time memory profile
#
# - SCRIPTS -
#
# [-] YDB: Yambo DataBase
# [-] YAMBOpy: Yambo Python scripts
#
# - PARALLEL SUPPORT -
#
# [X] MPI
# [X] OpenMP
#
# - LIBRARIES [E=external library; I?=internal library (c=to be compiled / f=found already compiled); X=system default; -=not used;] -
#
# > I/O: (NETCDF with large files support)
#
# [ - ] FUTILE :
#
# [ - ] YAML :
#
# [ If] IOTK : /home/ucl/modl/afekete/src/yambo-5.0.0/lib/external/intel/mpiifort/lib/libiotk.a (QE hdf5-support)
# -I/home/ucl/modl/afekete/src/yambo-5.0.0/lib/external/intel/mpiifort/include/
# [ - ] ETSF_IO :
#
# [ E ] NETCDF : -L/opt/sw/arch/easybuild/2019b/software/netCDF-Fortran/4.5.2-iimpi-2019b/lib/ -lnetcdff -L/opt/sw/arch/easybuild/2019b/software/netCDF/4.7.1-iimpi-2019b/lib64/ -lnetcdf
# -I/opt/sw/arch/easybuild/2019b/software/netCDF-Fortran/4.5.2-iimpi-2019b/include/ -I/opt/sw/arch/easybuild/2019b/software/netCDF/4.7.1-iimpi-2019b/include/
# [ E ] HDF5 : -L/opt/sw/arch/easybuild/2019b/software/HDF5/1.10.5-iimpi-2019b/lib/ -lhdf5hl_fortran -lhdf5_fortran -lhdf5_hl -lhdf5 -lz -lm -ldl -lcurl
# -I/opt/sw/arch/easybuild/2019b/software/HDF5/1.10.5-iimpi-2019b/include/
#
# > MATH: (FFTW MKL)
#
# [ E ] FFT : -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm
#
# [ E ] BLAS : -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm
# [ E ] LAPACK : -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm
# [ E ] SCALAPACK : -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_core -liomp5 -lpthread -lm
# [ E ] BLACS : -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_core -liomp5 -lpthread -lm
# [ - ] PETSC :
#
# [ - ] SLEPC :
#
#
# > OTHERs
#
# [ If] LibXC : /home/ucl/modl/afekete/src/yambo-5.0.0/lib/external/intel/mpiifort/lib/libxcf90.a /home/ucl/modl/afekete/src/yambo-5.0.0/lib/external/intel/mpiifort/lib/libxc.a
# -I/home/ucl/modl/afekete/src/yambo-5.0.0/lib/external/intel/mpiifort/include
# [ E ] MPI : -L/opt/sw/arch/easybuild/2019b/software/impi/2018.5.288-iccifort-2019.5.281/intel64/lib -Xlinker --enable-new-dtags -Xlinker -rpath -Xlinker /opt/sw/arch/easybuild/2019b/software/impi/2018.5.288-iccifort-2019.5.281/intel64/lib/release_mt -Xlinker -rpath -Xlinker /opt/sw/arch/easybuild/2019b/software/impi/2018.5.288-iccifort-2019.5.281/intel64/lib -Xlinker -rpath -Xlinker /opt/intel/mpi-rt/2017.0.0/intel64/lib/release_mt -Xlinker -rpath -Xlinker /opt/intel/mpi-rt/2017.0.0/intel64/lib -lmpifort -lmpi -lmpigi -ldl -lrt -lpthread
# -I/opt/sw/arch/easybuild/2019b/software/impi/2018.5.288-iccifort-2019.5.281/intel64/include
# [ Ic] Ydriver : 1.0.0
#
# - COMPILERS -
#
# FC kind = intel ifort version 19.0.5.281
# MPI kind= Intel(R) MPI Library 2018 Update 5 for Linux* OS
#
# [ CPP ] mpiicc -E -ansi -D_HDF5_LIB -D_HDF5_IO -D_PAR_IO -D_MPI -D_FFTW -D_FFTW_OMP -D_SCALAPACK -D_DOUBLE -D_OPENMP -D_TIMING -D_P2Y_QEXSD_HDF5
# [ FPP ] fpp -free -P -D_HDF5_LIB -D_HDF5_IO -D_PAR_IO -D_MPI -D_FFTW -D_FFTW_OMP -D_SCALAPACK -D_DOUBLE -D_OPENMP -D_TIMING
# [ CC ] mpiicc -O2 -D_C_US -D_FORTRAN_US
# [ FC ] mpiifort -assume bscc -O3 -g -ip -qopenmp
# [ FCUF] -assume bscc -O0 -g
# [ F77 ] mpiifort -assume bscc -O3 -g -ip
# [ F77U] -assume bscc -O0 -g
# [Cmain] -nofor_main
The previous error was solved but I do not have any values for E-Eo [eV] and Sc|Eo [eV] in o.qp
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# K-point Band Eo [eV] E-Eo [eV] Sc|Eo [eV]
#
1 1 -39.73587 NaN NaN
1 2 -19.57856 NaN NaN
1 3 -1.099598 NaN NaN
1 4 -0.251880 NaN NaN
1 5 -0.205098 NaN NaN
....
Could you please tell me where I made mistake?
Best,
Marzieh