1 Tabs in CASTEP

1.1 Setup

1.1.1 Main

• Task: NSW, IBRION
• Quality: PREC
• Functional: GGA
• Spin Polarized: ISPIN, MAGMOM
• LDA+U: LDAU (暂定)
• Charge: NELECT=N(中性）+charge, N(中性）有POTCAR得出

1.1.2 More

1.1.2.1 OPt

• Optimize Cell: ISIF
• Energy:EDIFFG(>0)
• Max Force: EDIFFG(<0)
• Max Displament: POTIM
• Option->Algorithm: IBRION

1.1.3 MD

• Ensemble (NVE/NVT): TEBEG,TEEND,SMASS
• Timestep: POTIM
• Simulation Time: NSW*POTIM

1.2 Electronic

1.2.1 Main

• Energy Cutoff: ENCUT (受PREC控制，默认值从POTCAR读取)
• SCF Tolerance: EDIFF
  
• K-point set: KPOINTS or KSPACING=0.1; KGAMMA=.TRUE.
• Pseudopotentials: X X_sv X_pv (PAW)
• Pseudopotential representation: LREAL
• vdw correction: IVDW

1.2.2 More

• Max SCF Cycles: NELM
• Min SCF Cycles: NELMIN
• Orbital occupancy: ISMEAR, SIGMA
• Dipole correction: LDIPOL,IDIPOL
• KPOINTS Setting: Seraration->KSPACING, or custom grid parameter->KPOINTS

1.3 Properties

1.4 SP based

• ELF: LELF
• Charge density: LCHARGE
• 静电势: LVOT,LVHAR
• Bader charge:
• DOS: EMIN,EMAX,NEDOS

1.5 Other

• Band structure:

1.6 Job Control

• NP:
• vasp 版本
• impi/openmpi/mpich