- Visualizing orbitals
- Animating the Schrodinger Equation
- Python package for calculating wavefunctions for 1D and 2D potentials
- 1D density functional theory code in Python
- DFT/LDA Solver for isolated Helium atom
H2O
PARCHG 파일이 필요. VESTA 인식 가능, 다만 확장자 변경해야함.
PARCHG: partial charge densities (Wavefunction 은 아니다)
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WAVECAR 얻기, OUTCAR에서 Band 몇개 인지 확인하기.
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PARCHG 얻기.
ISTART = 1
LPARD = True
IBAND = 1 2 3 4 5 6 7 8 # band number
KPUSE = 1 # 1 k-point is needed
LSEPB = True # whether the charge density is calculated for every band, PARCHG.nb.*
LSEPK = True # pecifies whether the charge density of every k-point, PARCHG.*.nk
Gamma point에서만 계산 했기 때문에, KPUSE = 1
PARCHG.band#.kpoint# 로 출력됨.
계산 후
PARCHG.0001.0001 -> PARCHG1
PARCHG.0002.0001 -> PARCHG2
PARCHG.0003.0001 -> PARCHG3
PARCHG.0004.0001 -> PARCHG4
PARCHG.0005.0001 -> PARCHG5
PARCHG.0006.0001 -> PARCHG6
PARCHG.0007.0001 -> PARCHG7
PARCHG.0008.0001 -> PARCHG8
로 변경 후 VESTA에서 plot.