[DFTB-Plus-User] Compilation of DFTB+ version 1.3

Bálint Aradi aradi at uni-bremen.de
Wed Dec 7 21:20:24 CET 2016

Dear Ljiljana,

> As suggested in the documentation, I tried to compile the code with
> ifort 12.1 and ifort 14.0.4, but also with gortran-4.8 and gfortran-4.4.
> I get the same error message in all the cases. It occurs in the part
> where external libraries are compiled. During the compilation the
> Makefile.dpint file is invoked form the folder
> /dftbplus-1.3.0/src/prg_dftb/../../extlib/dftd3/, but this folder does
> not exist. I modified Makefile.common and defined EXTLIB_SRCDIR as
> /dftbplus-1.3.0/src/prg_dftb/, and tried to invoke makefiles from this
> folder, but I still get some error messages.

Unfortunately, I could not find the error message in your log file.
Could you make sure, you also write standard error into the log file?

As for the compilers, ifort 12, gfortran 4.4 and 4.8 are definitely too
old. Ifort 14 I am not sure about, but we have tested the code with
ifort only for versions 15 and 16. See the appropriate table in the
release notes:


The older compilers had several bugs in their F2003 implementation,
which for example the dftd3 library makes us of. So, please, try to use
a more recent one.

Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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