Re: [SIESTA-L] MD : Band Lines & k-points

Subject: [SIESTA-L] MD : Band Lines & k-points Hello! I have a question concerning band lines. I calculate gold (i input 23 atoms) that has FCC lattice. So i use this block to input directions along which to calculate energies: %block BandLines 1 1.000 1.000 1.000 L # begin at L 20 0

[SIESTA-L] MD : Band Lines & k-points

Hello! I have a question concerning band lines. I calculate gold (i input 23 atoms) that has FCC lattice. So i use this block to input directions along which to calculate energies: %block BandLines 1 1.000 1.000 1.000 L # begin at L 20 0.000 0.000 0.000 \Gamma # 20 points from L to Gamma 25