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exercises:2018_uzh_cmest:pdos [2018/10/17 12:29]
abussy [Getting the PDOS]
exercises:2018_uzh_cmest:pdos [2018/11/01 12:51] (current)
abussy [Getting the band structure of WO$_3$ Lattice]
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  <​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>​
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   * 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 ? 
 </​note>​ </​note>​
  
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       &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.1539779363.txt.gz ยท Last modified: 2018/10/17 12:29 by abussy