exercises:2017_uzh_cmest:basic_electronic_structure
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exercises:2017_uzh_cmest:basic_electronic_structure [2017/09/27 11:04] – created tmueller | exercises:2017_uzh_cmest:basic_electronic_structure [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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======= Basic electronic structure calculation ======= | ======= Basic electronic structure calculation ======= | ||
- | In this exercise, you will perform a first basic electronic structure calculation to obtain the molecular orbitals (**MO**s) of Ethene: Your calculations will produce a list of occupied and non occupied MOs and a series of '' | + | In this exercise, you will perform a first basic electronic structure calculation to obtain the molecular orbitals (**MO**s) of Ethene: Your calculations will produce a list of occupied and non occupied MOs and a series of '' |
+ | It is recommended to install and run //VMD// on your local machine. //VMD// can be [[http:// | ||
===== 1. Step: Run the calculation ===== | ===== 1. Step: Run the calculation ===== | ||
- | Create a new directory for this exercise and run a CP2K calculation with the following (commented) input file: | + | Create a new directory for this exercise and run a CP2K calculation with the following (commented) input file (look at the [[exercises: |
<code - ethene.inp > | <code - ethene.inp > | ||
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&END SCF | &END SCF | ||
- | & | + | & |
& | & | ||
&END XC_FUNCTIONAL | &END XC_FUNCTIONAL | ||
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&CELL | &CELL | ||
ABC 10 10 10 | ABC 10 10 10 | ||
- | PERIODIC NONE ! Non periodic calculations. That's why the POISSON section is needed | + | PERIODIC NONE ! Non-periodic calculations. That's why the POISSON section is needed |
&END CELL | &END CELL | ||
& | & | ||
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Use VMD to visualize the cube-files: | Use VMD to visualize the cube-files: | ||
- | - To run: '' | + | - Open one '' |
- To visualize the molecule (sometimes it's not visible by default):\\ go to **Graphics > Representations > Draw style** and set **Drawing Method** to **CPK** | - To visualize the molecule (sometimes it's not visible by default):\\ go to **Graphics > Representations > Draw style** and set **Drawing Method** to **CPK** | ||
- Add a second representation by clicking on **Create Rep** | - Add a second representation by clicking on **Create Rep** | ||
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- The eigenvalues are given in Hartree (//Eh//) while the band-gap is stated directly in electronvolt | - The eigenvalues are given in Hartree (//Eh//) while the band-gap is stated directly in electronvolt | ||
- Lookup the molecular orbital diagram of Ethen to identify which MOs and therefore which cube files you need to open. | - Lookup the molecular orbital diagram of Ethen to identify which MOs and therefore which cube files you need to open. | ||
- | - Use the [[http:// | + | - Use the [[http:// |
</ | </ |
exercises/2017_uzh_cmest/basic_electronic_structure.1506510243.txt.gz · Last modified: 2020/08/21 10:15 (external edit)