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exercises:common:bs

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exercises:common:bs [2022/09/08 15:29] jglanexercises:common:bs [2022/09/08 15:32] jglan
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-In this exercise, we will carry out  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, we will carry out 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]]
  
 {{:exercises:2017_uzh_cmest:wo3.jpeg?1200|}} {{:exercises:2017_uzh_cmest:wo3.jpeg?1200|}}
 +<note important>K-point sampling only support GGA functionals.
  
 +Band structure calculations using high-level electronic structure theory, such as hybrid functionals are not available in CP2K.
 +</note>
  
 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]]: 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]]:
exercises/common/bs.txt · Last modified: 2023/01/17 20:39 by jglan