[QE-users] Problem with compiling thermo_pw (with QE 6.3)

[Christoph Wolf]

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*

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

*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

-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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