MASTANI 2014 DAY 2 – exercise 3 scf and band structure calculations for Cu (metal) Madhura Marathe No input files available, but should be generated for.

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Presentation transcript:

MASTANI 2014 DAY 2 – exercise 3 scf and band structure calculations for Cu (metal) Madhura Marathe No input files available, but should be generated for practice. Next two slides explain where changes need to be done for scf calculations. Follow the similar procedure to find dos and band structure for Cu. Refer to content/uploads/Doc/INPUT_PW.html for more detailshttp:// content/uploads/Doc/INPUT_PW.html

- Not system dependent! - “prefix” should be changed preferably to avoid overwriting of wavefunctions and charge density.

1. What is the crystal structure for Cu? 2. Cu experimental lattice constant as a starting point? 3. Number of atoms in the unit cell? 4. How many different types of elements? Convergence tests required for the new pseudopotential!! Need to specify which element, which pseudopotential, and atomic positions correct? NOTE – Cu pseudopotential available in day2/pseudo directory