Dear all siesta users,
I successfully compiled siesta-3.1. Then I tried to compile mprop. Some warning
messages appeared during the compilation of mprop, that is, fpp: warning:
cannot remove MPI - not a predefined macro. The whole compiling messages are as
follows:
/export/mpich1.2.7-intel/bin/mpif90 -c -g -O2 -DFC_HAVE_FLUSH
-DFC_HAVE_ABORT -DMPI -UMPI
/export/home/luohj/siesta-3.1/Util/COOP/../../Src/f2kcli.F90
fpp: warning: cannot remove MPI - not a predefined macro
/export/mpich1.2.7-intel/bin/mpif90 -c -g -O2 m_getopts.f90
/export/mpich1.2.7-intel/bin/mpif90 -c -g -O2 -DFC_HAVE_FLUSH
-DFC_HAVE_ABORT -DMPI -UMPI
/export/home/luohj/siesta-3.1/Util/COOP/../../Src/precision.F
fpp: warning: cannot remove MPI - not a predefined macro
/export/mpich1.2.7-intel/bin/mpif90 -c -g -O2 subs.f90
/export/mpich1.2.7-intel/bin/mpif90 -c -g -O2 units.f90
/export/mpich1.2.7-intel/bin/mpif90 -c -g -O2 sys_local.f90
/export/mpich1.2.7-intel/bin/mpif90 -c -g -O2 io.f
/export/mpich1.2.7-intel/bin/mpif90 -c -g -O2 main_vars.f90
/export/mpich1.2.7-intel/bin/mpif90 -c -g -O2 orbital_set.f90
/export/mpich1.2.7-intel/bin/mpif90 -c -g -O2 read_curves.f90
/export/mpich1.2.7-intel/bin/mpif90 -c -g -O2 io_hs.f90
/export/mpich1.2.7-intel/bin/mpif90 -c -g -O2 mprop.f90
/export/mpich1.2.7-intel/bin/mpif90 -o mprop m_getopts.o f2kcli.o
subs.o precision.o units.o io.o sys_local.o read_curves.o io_hs.o orbital_set.o
main_vars.o mprop.o
/export/mpich1.2.7-intel/bin/mpif90 -c -g -O2 -DFC_HAVE_FLUSH
-DFC_HAVE_ABORT -DMPI -UMPI iodm_netcdf.F90
fpp: warning: cannot remove MPI - not a predefined macro
/export/mpich1.2.7-intel/bin/mpif90 -c -g -O2 write_dm.f
/export/mpich1.2.7-intel/bin/mpif90 -c -g -O2 -DFC_HAVE_FLUSH
-DFC_HAVE_ABORT -DMPI -UMPI dm_creator.F90
fpp: warning: cannot remove MPI - not a predefined macro
/export/mpich1.2.7-intel/bin/mpif90 -o dm_creator m_getopts.o f2kcli.o
subs.o precision.o units.o io.o sys_local.o iodm_netcdf.o io_hs.o main_vars.o
write_dm.o dm_creator.o
However, when I compiled TBTrans and Grid, no errors or warning occur.
Although there are warning messages, the mprop seemed to be suscessfully
compiled. And I successfully calculated the DOS of H2O.
However, when I tried to calculate the DOS of Fe in
/export/home/luohj/siesta-3.1/Examples/Fe, the *.ados is not correct, with the
DOS values being all NaNs.The following is part of the Fe.ados file:
1.501501501501501E-002 NaN NaN
2.502502502502502E-002 NaN NaN
3.503503503503502E-002 NaN NaN
4.504504504504503E-002 NaN NaN
5.505505505505504E-002 NaN NaN
6.506506506506504E-002 NaN NaN
Also I tried to calculate my model of zigzag graphene nanoribbon. After
geometry optimization, the DOS was tried to calculate. However, the output
files are *.alldos, *.intdos, lacking the *.ados and the *.stt files.
The problems are very very confusing. Any help is appreciated.
