qiaojunfeng / aiida-skeaf Goto Github PK

The error reads ERROR: LoadError: expecting only one .bxsf file in the 7z file, but got 4, but in fact it checks the files in a folder. It's not convenient if I just run the script manually in a folder where there are already some other bxsfs.
Maybe it's better to move the error inside the workflow

3 of my calculations failed due to KeyError: 'kpoint_mesh' when parsing wan2skeaf.out. Here are log messages:
1872104_wan2skeaf_error_log.txt
1876468_wan2skeaf_error_log.txt
1884671_wan2skeaf_error_log.txt
There were also a few SSH connection errors (paramiko.ssh_exception.SSHException: No existing session) and ConnectionReset Errors (ConnectionResetError: [Errno 104] Connection reset by peer)

When separating the initial bxsf into single band files for SKEAF, it would be more efficient to write only the ones that are necessary (only for the bands that cross Fermi energy)

• Make sure to pass the user defined Fermi energy from the SKEAF parameters and decide accordingly which files to write

Important: If custom Fermi energy needs to be passed both to Wan2skeafCalculation and SkeafCalculation it should be an input to the workchain. Otherwise, e.g. if someone specifies a shifted Fermi energy only for SKEAF, wan2skeaf writes the bxsf files for only for the bands that cross the original Fermi level and the resulting frequencies will miss the contribution from the other bands crossing the new Fermi level.