ABINIT Discussion Forums

Hello,

I have been trying to get a large number of bands for a molecule, but the code does not writes correctly the wavefunction files when I get to a certain large number of bands.
For instance, in my test case, I do a NSCF calculation with several datasets, I converge N number of bands, and in the next dataset I read the previous WFK file and I converge a few more bands.
This way, I can see that the stops at some point with this error:
--- !ERROR
message: |
Error when reading record markers of file o_DS7_WFK
src_file: m_wffile.F90
src_line: 2159
...

It does not seem to be a memory-related problem, I tried the same job with more memory per processor.
I tried to change the number of processors, to get different npfft, nband, etc, but I get always the same.
I am using gfortran and mpi_io to read/write the wavefunctions.

Does anyone knows what the issue could be?
Best
Tonatiuh Rangel

Hi,

This has been solved by Muriel Delaveau and Marc Torrent =)