exercises:2018_uzh_cmest:adsorption
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| exercises:2018_uzh_cmest:adsorption [2018/11/06 09:11] – [Lattice constant optimization] abussy | exercises:2018_uzh_cmest:adsorption [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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| Use the following input file as a starting point, and an adapted version of the script you documented in a [[exercises: | Use the following input file as a starting point, and an adapted version of the script you documented in a [[exercises: | ||
| - | Extract the energies and fit $E_0$, $V_0$, $B_0$, $B_1$ using the Birch–Murnaghan EOS and using the new $V0$ determine the lattice constant. | + | Extract the energies and fit $E_0$, $V_0$, $B_0$, $B_1$ using the Birch–Murnaghan EOS and using the new $V0$ determine the lattice constant. Plot your fit. |
| <code cp2k graphene.inp> | <code cp2k graphene.inp> | ||
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| &END XC_FUNCTIONAL | &END XC_FUNCTIONAL | ||
| &END XC | &END XC | ||
| - | |||
| - | &PDOS | ||
| - | # print all projected DOS available: | ||
| - | NLUMO -1 | ||
| - | # split the density by quantum number: | ||
| - | COMPONENTS | ||
| - | &END | ||
| - | &END | ||
| &END DFT | &END DFT | ||
| Line 146: | Line 138: | ||
| The adsorption energy is given by:$ E_{ad} = E_{CO+graphene} - E_{CO} - E_{graphene}$ | The adsorption energy is given by:$ E_{ad} = E_{CO+graphene} - E_{CO} - E_{graphene}$ | ||
| - | This means that you also have to run an auxiliary geometry optimization calculation for < | + | This means that you also have to run an auxiliary geometry optimization calculation for < |
| Which one is the most stable adsorption site? | Which one is the most stable adsorption site? | ||
exercises/2018_uzh_cmest/adsorption.1541495480.txt.gz · Last modified: 2020/08/21 10:14 (external edit)