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

[Andrea Dal Corso]

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
> 
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-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it