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exercises:2017_uzh_cmest:pdos [2017/10/17 22:19] – [Getting the band structure of WO$_3$ Lattice] jglanexercises:2017_uzh_cmest:pdos [2017/10/23 11:10] – tmueller
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 +======= Projected density of states and Band structure for WO$_3$ =======
  
 In this exercise, you will carry out Density Of States(DOS) and band structure calculation using K-point sampling for Cubic lattice WO$_3$. The reference DOS and band structure you can find in [[http://pubs.acs.org/doi/abs/10.1021/cm3032225|this paper]] In this exercise, you will carry out Density Of States(DOS) and band structure calculation using K-point sampling for Cubic lattice WO$_3$. The reference DOS and band structure you can find in [[http://pubs.acs.org/doi/abs/10.1021/cm3032225|this paper]]
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 {{:exercises:2017_uzh_cmest:wo3.jpeg?1200|}} {{:exercises:2017_uzh_cmest:wo3.jpeg?1200|}}
  
-======= Projected density of states for WO$_3$ ======= +====== Getting the PDOS ====== 
-In the following exercise we are going to look at the density of states of WO$_3$:+ 
 +In the following exercise we are going to look at the density of states of <chem>WO3</chem>:
  
 Similar to the previous exercise we write the coordinates in term of the unit cell: Similar to the previous exercise we write the coordinates in term of the unit cell:
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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, the parser bug was fixed already.
  
 <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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 </note> </note>
  
-======= Getting the band structure of WO$_3$ Lattice =======+====== Getting the band structure of WO$_3$ Lattice ======
  
-To get the band structure for WO3, only a few changes are required compared to the previous example for [[PDOS|calculating the PDOS]]:+To get the band structure for <chem>WO3</chem>, only a few changes are required compared to the previous example for [[PDOS|calculating the PDOS]]:
  
 <code - WO3-bs.inp> <code - WO3-bs.inp>
exercises/2017_uzh_cmest/pdos.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1