# Open SourceMolecular Dynamics

### Site Tools

exercises:2018_uzh_cmest:pdos

# Differences

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

 exercises:2018_uzh_cmest:pdos [2018/10/17 12:29]abussy [Getting the PDOS] exercises:2018_uzh_cmest:pdos [2018/10/17 12:45]abussy [Getting the PDOS] Both sides previous revision Previous revision 2018/11/01 12:51 abussy [Getting the band structure of WO$_3$ Lattice] 2018/10/17 12:45 abussy [Getting the PDOS] 2018/10/17 12:30 abussy [Getting the PDOS] 2018/10/17 12:29 abussy [Getting the PDOS] 2018/10/17 12:28 abussy [Getting the PDOS] 2018/10/17 11:57 tmueller 2018/09/17 12:52 external edit Next revision Previous revision 2018/11/01 12:51 abussy [Getting the band structure of WO$_3$ Lattice] 2018/10/17 12:45 abussy [Getting the PDOS] 2018/10/17 12:30 abussy [Getting the PDOS] 2018/10/17 12:29 abussy [Getting the PDOS] 2018/10/17 12:28 abussy [Getting the PDOS] 2018/10/17 11:57 tmueller 2018/09/17 12:52 external edit Last revision Both sides next revision Line 116: Line 116: <​code>​python get-smearing-pdos.py file.pdos​ <​code>​python get-smearing-pdos.py file.pdos​ - 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​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.​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.​ Line 131: Line 131: * What is the value of WO$_3$ band gap? Compare the plots for 3x3x3 and 4x4x4. * What is the value of WO$_3$ band gap? Compare the plots for 3x3x3 and 4x4x4. * .. which state ($s$, $p_x$, ..) is mainly responsible for that? * .. which state ($s$, $p_x$, ..) is mainly responsible for that? - * Change the $\sigma$ (or $width$) value in convolution program, what effect does it have on the plot ? + * Change the $\sigma$ (or $width$) value in convolution program, what effect does it have on the PDOS plot ?
exercises/2018_uzh_cmest/pdos.txt · Last modified: 2018/11/01 12:51 by abussy