Dear SIESTA developers and users, I read in the User Guide that the NetCDF format allows to share files among different computers.
So I am trying to export the Self Consistent Density Matrix to another computer and perform other calculations (DOS, BANDS, TRANSPORT) there, using the exported netcdf density matrix as input. I follow this procedure: 1) Generation of the DM.nc file in the first computer using SIESTA with the NetCDF Support. 2) Moving the .nc files in the second computer 3) Convert DM.nc in SystemLabel.DM through the CDF2DM Utility compiled in the second computer using the NetCDF libraries. 4) Running Siesta to check if the Density Matrix is really convergent. If the portability was true I would find a "nearly" self consistent Density Matrix. But this is not the case. It takes more than 30 self consistency cycles to converge again. Is there some mistake in my procedure? If a .nc file is present SIESTA reads this one or the code always read the .DM? (i.e. the conversion through cdf2dm is necessary) If the problem was due to different compilers used on the two clusters where is the portability? Please could you explain me what is the real purpose of these .nc files (for example what is the advantage to have de .ion.nc files if the basis set is generated immediately without any effort?) Thank you Simona Achilli
