<div dir="ltr"><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">Dear WIEN2k Support Team,</span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt"><br></span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">I hope this email finds you well. </span><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">I am </span><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">trying</span><span style="background:transparent;margin-top:0pt;margin-bottom:0pt"> to </span><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">compute</span><span style="background:transparent;margin-top:0pt;margin-bottom:0pt"> effective masses using the mstar code in </span><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">combination</span><span style="background:transparent;margin-top:0pt;margin-bottom:0pt"> with WIEN2k</span><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">, and</span><span style="background:transparent;margin-top:0pt;margin-bottom:0pt"> I am </span><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">currently using</span><span style="background:transparent;margin-top:0pt;margin-bottom:0pt"> </span><strong style="background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">WIEN2k version 23.1</span></strong><span style="background:transparent;margin-top:0pt;margin-bottom:0pt"> on my Linux system.</span><span style="background:transparent;margin-top:0pt;margin-bottom:0pt"> I am attempting to compile mstar with </span><strong style="background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">gfortran</span></strong><span style="background:transparent;margin-top:0pt;margin-bottom:0pt"> and linking to </span><strong style="background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">OpenBLAS</span></strong><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">, as my system does not use Intel MKL. </span><span style="background-color:transparent">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.</span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background-color:transparent"><br></span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">For reference, </span><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">here are</span><span style="background:transparent;margin-top:0pt;margin-bottom:0pt"> the relevant details of my WIEN2k installation and options file </span><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">attached</span><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">.</span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">#WIEN2k_OPTIONS</span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt"></span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">current:FOPT:-ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none<br>current:FPOPT:-ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none -ffpe-summary=none -fallow-argument-mismatch<br>current:OMP_SWITCH:-fopenmp<br>current:OMP_SWITCHP:-fopenmp<br>current:LDFLAGS:$(FOPT) -L../SRC_lib<br>current:DPARALLEL:'-DParallel'<br>current:R_LIBS:/usr/lib64/libopenblas_openmp.so.0 -lpthread<br>current:RP_LIBS:-lredist -ltools -lfblacs -lblacs -lmpi<br>current:FFTWROOT:/usr/lib/<br>current:FFTW_VERSION:FFTW3<br>current:FFTW_LIB:lib64<br>current:FFTW_LIBNAME:fftw3<br>current:LIBXCROOT:/usr/lib/<br>current:LIBXC_FORTRAN:xcf03<br>current:LIBXC_LIBNAME:xc<br>current:LIBXC_LIBDNAME:x86_64-linux-gnu<br>current:SCALAPACKROOT:<br>current:SCALAPACK_LIBNAME:<br>current:BLACSROOT:<br>current:BLACS_LIBNAME:<br>current:ELPAROOT:<br>current:ELPA_VERSION:<br>current:ELPA_LIB:<br>current:ELPA_LIBNAME:<br>current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_<br>current:CORES_PER_NODE:1<br>current:MKL_TARGET_ARCH:</span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">Could you please advise the recommended way to compile mstar on a system with WIEN2k 23.1, using gfortran and OpenBLAS, without Intel MKL?</span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">Thank you very much for your guidance.</span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt"><br></span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">Best regards,</span></p><p style="color:rgb(14,16,26);background:transparent;margin-top:0pt;margin-bottom:0pt"><span style="background:transparent;margin-top:0pt;margin-bottom:0pt">Uchit Chaudhary</span></p></div>