On Tue, 2018-07-31 at 14:28 +0900, Christoph Wolf wrote: > Dear all, > > after reading up on the possibility to calculate "bulk projected bands" I > found that thermo_pw should be able to do this. However I am unable to > compile the latest version with qe 6.3. > > My ./configure log is attached. I can build the entire QE package (except > yambo - that one never works out of the box) using intel MKL and compilers > by issuing > > *./configure --enable-shared --enable-parallel --with-scalapack=intel > CC=mpicc F77=mpif90 FC=mpif90* > > (alternative mpifort seems to be working as well) > > *The following libraries have been found:* > * BLAS_LIBS= -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core* > * LAPACK_LIBS=* > * SCALAPACK_LIBS=-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64* > * > FFT_LIBS=-L/opt/intel/compilers_and_libraries_2018.0.128/linux/mkl/intel64* > > *Please check if this is what you expect.* > > after patching thermo_pw into QE (make join_qe) make thermo_pw fails > initially with a truncation error > > *phdos_module.f90:392:132: Error: Line truncated at (1) > [-Werror=line-truncation]* > *f951: some warnings being treated as errors* > Thank you for reporting this. There a problem in the git version of thermo_pw at line 392 a \ should be &.
> which can be overcome by using -ffree-line-length-none but then make fails > again whilst looking for a module called wavefunctions_module.mod which, > apparently does not exist in QE/Modules Please note that the git version of thermo_pw is aligned with quantum espresso 6.3, the official distributed version, not the git version of q-e. In quantum espresso 6.3 there is a file Module/wavefunctions.f90 that contains wavefunction_module. Andrea > > *add_zstar_ue.f90:20:6:* > > * USE wavefunctions_module, ONLY: evc* > * 1* > *Fatal Error: Can't open module file ‘wavefunctions_module.mod’ for reading > at (1): No such file or directory* > *compilation terminated.* > *make[2]: *** [add_zstar_ue.o] Error 1* > *make[1]: *** [thermo_qe] Error 1* > *make: *** [thermo_pw] Error 1* > > > Has anyone encountered (and overcome..) this problem? Any hint is greatly > appreciated! > > Best, > Chris > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: [email protected] _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
