11.07.2015 Views

Elastic constants calculation - WIEN 2k

Elastic constants calculation - WIEN 2k

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Run buildHIRelast_lapwThis program helps you to create the "Makefile" and then compile hex-elastic. By default,the Makefile expects the lapack_lapw and blas_lapw to be in the location ../SRC_lib.This should be changed to the correct location by modifying the FOPT parameter asshown below.This Program helps you to define Fortran compiler, Fortran options, and Libraryoptions if you have installed <strong>WIEN</strong><strong>2k</strong>. As you can see here this program definesFortran compiler, Fortran options, and Library options as automatically. Otherwiseyou can define compiler and linker options as well as the path of mkl librarydepending on the your selected system./home/MyLib/mkl/lib/em64t is the path of my mkl library.To make “Makefile” by the lapack_lapw and blas_lapw libraries in the location../SRC_lib and gfortran use the following options:Fortran compiler: gfortranFortran options: -ffree-formLibrary options (Lapack and BLAS): $(FOPT) –L/home/physicsprogram/SRC_lib–lpthread –static –llapack_lapw –lblas_lapwthe location ../SRC_lib should be changed to the correct location by modifying theFOPT parameter as shown above.PS: To install with -ffree-form, you should compile the lapack_lapw andblas_lapw libraries with -ffree-form options. Otherwise it might was caused error.24

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