exercises:2016_uzh_cmest:first_simulation_run
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Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
exercises:2016_uzh_cmest:first_simulation_run [2016/09/22 14:31] – [Questions] tmueller | exercises:2016_uzh_cmest:first_simulation_run [2016/09/28 13:26] – tmueller | ||
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Additonal parameters for Neon (Ne) and combination rules to obtain new parameters are provided in Part III and IV. | Additonal parameters for Neon (Ne) and combination rules to obtain new parameters are provided in Part III and IV. | ||
- | You are expected to hand in the respective plots plus answers to the questions. The format can be either | + | You are expected to hand in the respective plots by email, |
===== Part I: Single Point (Energy) calculation ===== | ===== Part I: Single Point (Energy) calculation ===== | ||
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&END FORCE_EVAL | &END FORCE_EVAL | ||
</ | </ | ||
+ | |||
+ | <note tip> | ||
=== 2. Step === | === 2. Step === | ||
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**** ** ******* | **** ** ******* | ||
[...] | [...] | ||
- | ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): | + | ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.): |
[...] | [...] | ||
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If you get the closing banner you know that CP2K finished. | If you get the closing banner you know that CP2K finished. | ||
- | |||
- | <note warning> | ||
The following line tells you the result: | The following line tells you the result: | ||
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To convert from //Kelvin// to //Hartree// you have to multiply with the Boltzmann constant $ k_\text{b} = 3.1668154 \cdot 10^{-6} \frac{E_\text{H}}{\text{K}} $ . | To convert from //Kelvin// to //Hartree// you have to multiply with the Boltzmann constant $ k_\text{b} = 3.1668154 \cdot 10^{-6} \frac{E_\text{H}}{\text{K}} $ . | ||
+ | <note warning> | ||
===== Part II: Computation of the LJ energy curve ===== | ===== Part II: Computation of the LJ energy curve ===== | ||
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^ Input file ^ Distance (Å) ^ Energy | ^ Input file ^ Distance (Å) ^ Energy | ||
| energy_dist1A.inp | | energy_dist1A.inp | ||
- | | energy_dist1.5A.inp | ||
| energy_dist2A.inp | | energy_dist2A.inp | ||
- | | energy_dist2.5A.inp | ||
| energy_dist3A.inp | | energy_dist3A.inp | ||
| ... | ... | ... | | | ... | ... | ... | | ||
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Plot again the energy curve. | Plot again the energy curve. | ||
+ | |||
+ | ====== Tips & Tricks ====== | ||
exercises/2016_uzh_cmest/first_simulation_run.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1