exercises:2019_conexs_newcastle:ex1
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exercises:2019_conexs_newcastle:ex1 [2019/09/11 03:02] – [Part 5: (Optional) Testing your parameters] abussy | exercises:2019_conexs_newcastle:ex1 [2019/09/11 03:03] – [Part 4: Computing PDOS] abussy | ||
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When the calculation is done, open the file | When the calculation is done, open the file | ||
*h2o-k1-1.pdos | *h2o-k1-1.pdos | ||
- | and compare your calculated energies to the experimental measurements reported in the attached paper. As a reminder, one 1 a.u. = 27.212 eV. Look in particular on the energy differences between the three valence states. | + | and compare your calculated energies to the experimental measurements reported in the attached paper, e.g. Fig. 1. As a reminder, one 1 a.u. = 27.212 eV. Look in particular on the energy differences between the three valence states. |
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=====Part 5: (Optional) Testing your parameters===== | =====Part 5: (Optional) Testing your parameters===== |
exercises/2019_conexs_newcastle/ex1.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1