Dear aijitha_john,
I am very and truly sorry. I did not notice that you had already replied ages ago and forgot to follow up on your question.
I did some tests today on a small reproducer and I think I figured out two problems with your calculation:
1.) concerning the FERWE and FERDO tags:
You used floats to specify the multiplicity of values, which is not parsed correctly. Please try again with Integers.
e.g.
FERWE = 24*1.0 0.0 1.0 6*0.0
...
instead of
FERWE = 24.0*1.0 1*0.0 1*1.0 6.0*0.0
...
E.g. 1.0*1.0
will be interpreted as 1.0 1.0, instead of just 1.0. 1*1.0
works, but I would still rather write 1.0 alone.
2.) Concerning the ISTART tag:
This is less important, since in my testing, if FERWE and FERDO are set correctly, the charges will be set accordingly, regardless if a WAVECAR is present and ISTART is set to 1. Nevertheless, I would recommend to not have a WAVECAR present if you want to set the occupations manually.
However, when they are not set correctly (e.g. with float multipliers) the occupations from the WAVECAR will be kept, instead of garbage ones. I think this is what happened in your calculation
Please let me know if switching to integer multiples helps. Let me also know if there are other issues with the calculation (you mentioned geometry initially), which are still unresolved.
Sorry again for the late reply,
Michael