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

[Rubel, Oleg]

Hi Uchit ,

Here are explicit compiler and linking settings that are needed for mstar to work with GNU Fortran and OpenBLAS:

FC = gfortran
OPENBLAS_ROOT = /you/path/to/openblas
FCFLAGS = -I$(OPENBLAS_ROOT)/include -fopenmp -g -fbacktrace -ffpe-summary=none
FLFLAGS = -L$(OPENBLAS_ROOT)/lib -lopenblas -lpthread -fopenmp -ldl -g -fbacktrace -ffpe-summary=none

I tested with OpenBLAS 0.3.24 and GNU Fortran 12.3.1

I am hesitant to change $WIENROOT/SRC_mstar/Makefile, but the updated makefile is posted on GitHub https://github.com/rubel75/mstar (you still need to comment out default the Intel Fortran + MKL section and uncomment the GNU Fortran + OpenBLAS section).

I hope it will help,
Oleg

> -----Original Message-----
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of Peter
> Blaha
> Sent: Sunday, January 18, 2026 2:13 PM
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] Assistance with Compiling mstar for Effective Mass
> Calculations with WIEN2k 23.1
> 
>   Caution: External email.
> 
> Change into   $WIENROOT/SRC_mstar  and edit the Makefile.
> You should not see the mkl-libraries, but the same libraries as in all other
> source directories.
> Eventually, change the corresponding lines and recompile using
> 
> make; cp mstar ..
> 
> 
> 
> Am 18.01.2026 um 11:34 schrieb uchit chaudhary:
> > Dear WIEN2k Support Team,
> >
> >
> > I hope this email finds you well. I am tryingto computeeffective
> > masses using the mstar code in combinationwith WIEN2k, andI am
> > currently using*WIEN2k version 23.1*on my Linux system.I am attempting
> > to compile mstar with *gfortran*and linking to *OpenBLAS*, as my
> > system does not use Intel MKL. While following the installation
> > instructions and modifying the Makefile to enable gfortran, I
> > encountered compilation errors related to MKL libraries
> > (-lmkl_gf_lp64, -lmkl_sequential, -
> > lmkl_core) because these libraries are not present on my system.
> >
> >
> > For reference, here arethe relevant details of my WIEN2k installation
> > and options file attached.
> >
> > #WIEN2k_OPTIONS
> >
> > current:FOPT:-ffree-form -O2 -ftree-vectorize -march=native
> > -ffree-line- length-none -ffpe-summary=none current:FPOPT:-ffree-form
> > -O2 -ftree-vectorize -march=native -ffree- line-length-none
> > -ffpe-summary=none -fallow-argument-mismatch
> > current:OMP_SWITCH:-fopenmp current:OMP_SWITCHP:-fopenmp
> > current:LDFLAGS:$(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
> >
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> > http://www.mail-
> archive.com/wien at zeus.theochem.tuwien.ac.at/index.html
> 
> --
> -----------------------------------------------------------------------
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Email: peter.blaha at tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
> -------------------------------------------------------------------------
> 
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