User Tools

Site Tools


exercises:2018_uzh_cmest:pdos

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision
Previous revision
exercises:2018_uzh_cmest:pdos [2018/10/17 12:30]
abussy [Getting the PDOS]
exercises:2018_uzh_cmest:pdos [2018/11/01 12:51]
abussy [Getting the band structure of WO$_3$ Lattice]
Line 116: Line 116:
  <code>python get-smearing-pdos.py file.pdos</code>  <code>python get-smearing-pdos.py file.pdos</code>
  
-Alternatively, you could also use the [[https://raw.githubusercontent.com/dev-zero/cp2k-tools/master/scripts/cp2k_pdos.py|Python script]] developed by Tiziano.+Alternatively, you could also use the [[https://raw.githubusercontent.com/dev-zero/cp2k-tools/master/scripts/cp2k_pdos.py|Python script]] developed by Tiziano: <code>python cp2k_pdos.py -h</code>
  
 <note important>Different $\sigma$ values give you different convolution, which mean the lineshape is different. A reasonable $\sigma$ value is required to get a good PDOS plot. When visualize the PDOS, only energy region close to the Fermi level is interesting. One need to adapt the xrange properly.</note> <note important>Different $\sigma$ values give you different convolution, which mean the lineshape is different. A reasonable $\sigma$ value is required to get a good PDOS plot. When visualize the PDOS, only energy region close to the Fermi level is interesting. One need to adapt the xrange properly.</note>
Line 185: Line 185:
       &END XC       &END XC
       &KPOINTS       &KPOINTS
-         SCHEME MONKHORST-PACK 3 3 1+         SCHEME MONKHORST-PACK 3 3 3
          WAVEFUNCTIONS REAL          WAVEFUNCTIONS REAL
          SYMMETRY .FALSE.          SYMMETRY .FALSE.
exercises/2018_uzh_cmest/pdos.txt ยท Last modified: 2020/08/21 10:15 (external edit)