Editing Scripts for VASP (section)

== Band, DOS, and XPS Calculations ==


'''Get Kpoints coordinations connecting specific points in the Brillouin zone''': [[pbekpoints.py]](''by Qiang'')

'''Get PBE band data for visulization''': [[pbeband.py]](''by Qiang'')

'''Get KPOINTS for HSE band calculation''': [[hsekpoints.py]](''by Qiang'')

'''Get HSE band data for visulization''': [[hseband.py]](''by Qiang'')

'''HSE-band calculation example: Si''': [[Example_hse_band.tgz]](''by Qiang'')

'''Get Specific DOS information''': [[dos_extract_v5.py]](''by Qiang'')

'''Extracting specific orbitals from one atom in the DOSCAR''': [[pdos.py]] (''by Nathan'')

'''Get d band center''': [[dcenter.py]](''by Qiang'')

'''Compare two dos data and visualize them''': [[dos_compare.py]](''by Qiang'')

'''Prepare POSCAR for XPS calculations (version-1)''': [[xps.py]](''by Qiang'')

'''Prepare POSCAR for XPS calculations (version-2: Recommend)''': [[xps_2.py]](''by Qiang'')

'''Assign Gaussian bells to computed XPS shift and sum the bells generating a spectra''': [[curlz]] (''by Javier & Edvin'')

'''Get the specific atoms' magnetization from OUTCAR''': [[get_mag.sh]] (''by Qiang'')