[Wien] Assistance with Compiling mstar for Effective Mass Calculations with WIEN2k 23.1

[uchit chaudhary]

Dear WIEN2k Support Team,


I hope this email finds you well. I am trying to compute effective masses
using the mstar code in combination with WIEN2k, and I am currently
using *WIEN2k
version 23.1* on my Linux system. I am attempting to compile mstar with
*gfortran* and linking to *OpenBLAS*, as my system does not use Intel
MKL. While
following the installation instructions and modifying the Makefile to
enable gfortran, I encountered compilation errors related to MKL libraries
(-lmkl_gf_lp64, -lmkl_sequential, -lmkl_core) because these libraries are
not present on my system.


For reference, here are the relevant details of my WIEN2k installation and
options file attached.

#WIEN2k_OPTIONS

current:FOPT:-ffree-form -O2 -ftree-vectorize -march=native
-ffree-line-length-none -ffpe-summary=none
current:FPOPT:-ffree-form -O2 -ftree-vectorize -march=native
-ffree-line-length-none -ffpe-summary=none -fallow-argument-mismatch
current:OMP_SWITCH:-fopenmp
current:OMP_SWITCHP:-fopenmp
current:LDFLAGS:$(FOPT) -L../SRC_lib
current:DPARALLEL:'-DParallel'
current:R_LIBS:/usr/lib64/libopenblas_openmp.so.0 -lpthread
current:RP_LIBS:-lredist -ltools -lfblacs -lblacs -lmpi
current:FFTWROOT:/usr/lib/
current:FFTW_VERSION:FFTW3
current:FFTW_LIB:lib64
current:FFTW_LIBNAME:fftw3
current:LIBXCROOT:/usr/lib/
current:LIBXC_FORTRAN:xcf03
current:LIBXC_LIBNAME:xc
current:LIBXC_LIBDNAME:x86_64-linux-gnu
current:SCALAPACKROOT:
current:SCALAPACK_LIBNAME:
current:BLACSROOT:
current:BLACS_LIBNAME:
current:ELPAROOT:
current:ELPA_VERSION:
current:ELPA_LIB:
current:ELPA_LIBNAME:
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
current:CORES_PER_NODE:1
current:MKL_TARGET_ARCH:

Could you please advise the recommended way to compile mstar on a system
with WIEN2k 23.1, using gfortran and OpenBLAS, without Intel MKL?

Thank you very much for your guidance.


Best regards,

Uchit Chaudhary
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