EPW Forum

Dear Experts,
How can I get the exact projection values for my material( i.e proj(1), proj(2) etc). Should I choose proj(1)='random' or Proj(1)='sp2/sp3' any arbitary manner or there is some dedicated procedure to obtain this.Please give me the details of it.I am a beginner in this field and I am facing a lot of difficulties with it.Please help.

Thanks and regards,
Anindya Bose
JRF,IIIT ALLAHABAD

Hello,

There is no automatic procedure. The initial projection should be based on chemical intuition for your specific materials.
For example silicon has sp3 bonds. Therefore it is a good idea to use this as initial projection.

The random projection usually does not work very well based on my experience.

Best wishes,
Samuel