Yambo Community Forum

Posted: **Mon Aug 17, 2026 10:01 am**

Dear developors, maintainers, and fellow-users,

I have been working with adosrption systrem [nbnds =3600], for TDDFT in the reciprocal space using Yambo 5.0 [compiled with gcc-based compilers], I was using this command

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yambo -o b -k alda -y d

However, with increasing band ranges, I see that its no longer possible to have full diagonalization of the matrix, so I switched to haydock solver.

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yambo -o b -k alda -y h

Since, we would also like to have the excitonic analysis at the several peaks, now, I would also like to the claculation using Slepc solver. I tried the following:

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yambo -o b -k alda -y s

However, I dont see the input variables, [which I think is important to tell Slepc solver, which states to look out for]

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BSSNEig= 4
BSSEnTarget= 2.00 eV

Can you please tell me if I am doing anything wrong in the process?

--
Best regards,
Vipui Kumar Ambasta

Posted: **Mon Aug 17, 2026 6:05 pm**

Dear developers, maintainers, and fellow-users,

I figured out the problem. My current Yambo code was not compiled with the slepc support.

So, I updated the modules with petsc and slepc and changed the configure command to also have --enable-slepc-linalg

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module load gcc/11.5.0
#module load openmpi/4.1.3-gcc11.5.0
module load hdf5/1.14.5-gcc-ompi
module load netcdf-c/4.8.1-gcc-ompi
module load netcdf-fortran/4.6.1-gcc-ompi
module load mkl/2024.2.2
module load petsc/3.23.4-gcc11.5.0-openmpi-mkl
module load slepc/3.23.2-gcc11.5.0-openmpi-mkl

openmpi module is commented out, since petsc/3.23.4-gcc11.5.0-openmpi-mkl loads openmpi/4.1.8

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./configure \
  CC=gcc FC=gfortran F77=mpifort MPICC=mpicc MPIFC=mpifort MPIF77=mpifort \
  --with-blas-libs="-L${MKLROOT}/lib -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl" \
  --with-lapack-libs="-L${MKLROOT}/lib -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl" \
  --with-scalapack-libs="-L${MKLROOT}/lib -lmkl_scalapack_lp64" \
  --with-blacs-libs="-L${MKLROOT}/lib -lmkl_blacs_openmpi_lp64" \
  --with-fft-includedir="${MKLROOT}/include" \
  --with-fft-libs="-L${MKLROOT}/lib -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core -lgomp -lpthread -lm -ldl" \
  --enable-par-linalg --enable-mpi --enable-open-mp --enable-msgs-comps --enable-time-profile --enable-memory-profile --enable-hdf5-par-io --enable-slepc-linalg

I get the following error

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   28 | #include <petsc/finclude/petscvec.h>
      |  1~~~~~~~~~~~~~~~~~~~~~~~~~~
Fatal Error: petsc/finclude/petscsys.h: No such file or directory
compilation terminated.
make[2]: *** [Makefile:177: mod_interfaces.o] Error 1
make[2]: Leaving directory '/home/woody/bccc/bccc128h/software/yambo_5.0_fritz_cpu_almalinux9_gcc_with_slepc/src/modules'
make[1]: *** [config/mk/actions/compile_yambo.mk:4: yambo] Error 2
make[1]: Leaving directory '/home/woody/bccc/bccc128h/software/yambo_5.0_fritz_cpu_almalinux9_gcc_with_slepc'
yambo build failed

Also, please find the config.log file attached.

Can you please help me troubleshoot?

--
Thanks and best regards,
Vipul

Yambo Community Forum

Slepc followed by Haydock solver

Slepc followed by Haydock solver

Re: Slepc followed by Haydock solver