Manipulate CP2K Pdos Files

Contents

Manipulate CP2K Pdos Files#

Recommended Setups of CP2K inputs for Writing CP2K Pdos files#

Normal Pdos for Each Type of Elements#

Under the DFT/PRINT/PDOS Section

&PDOS
    COMPONENTS
    NLUMO -1
    ADD_LAST  NUMERIC
    COMMON_ITERATION_LEVELS 0
    APPEND T
&END PDOS

Ldos: Pdos for Selected Atoms#

&PDOS
    COMPONENTS
    NLUMO -1
    ADD_LAST  NUMERIC
    COMMON_ITERATION_LEVELS 0
    APPEND T
    &LODS
        LIST 5 6 7 8
    &END LDOS
&END PDOS

Processing Single PDOS File#

from cp2kdata import Cp2kPdos
dosfile = "Universality-ALPHA_k2-1_50.pdos"
mypdos = Cp2kPdos(dosfile)
dos, ener = mypdos.get_dos(sigma=1, dos_type="total")

If DOS is parsed from LDOS files, dos_type=custom is preferred, which can be used together with usecols. usecols accepts tuple with int elements. For example, usecols=(3, 4, 5)

dosfile = "water-list1-1_0.pdos
mypdos = Cp2kPdos(dosfile)
dos, ener = mypdos.get_dos(dos_type='custom', usecols=(3, 4, 5))

Quickplot of PDOS Files in Single Point Energy Calculation#

from cp2kdata.pdos import quick_plot_uks, quick_plot_rks
Calculation_dir = "./"
# if uks calculation use this
quick_plot_uks(Calculation_dir)
# if rks calculation use this
quick_plot_rks(Calculation_dir)