exercises:2019_conexs_newcastle:ex4
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Both sides previous revisionPrevious revision | Last revisionBoth sides next revision | ||
exercises:2019_conexs_newcastle:ex4 [2019/09/11 13:12] – [Part 2: MD of liquid water] abussy | exercises:2019_conexs_newcastle:ex4 [2019/09/12 08:52] – [Part 2: MD of liquid water] abussy | ||
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Line 405: | Line 405: | ||
&END MOTION | &END MOTION | ||
</ | </ | ||
- | The parameters in the MD section has been selected to finish in a few minut, but feel free to experiment with different values. To not print too much, also modify the &PDOS section to | + | The parameters in the MD section has been selected to finish in a few minutes, but feel free to experiment with different values |
< | < | ||
&PDOS | &PDOS | ||
Line 415: | Line 415: | ||
&END PDOS | &END PDOS | ||
</ | </ | ||
- | which means that we only print the PDOS every third step, as well as appending the specta | + | which means that we only print the PDOS every third step, as well as appending the spectra |
When you have finished the calculation, | When you have finished the calculation, | ||
Line 429: | Line 429: | ||
# Parameters | # Parameters | ||
- | FWHM = 0.3 # Full width half maximum | + | FWHM = 0.4 # Full width half maximum |
Emin=-16. | Emin=-16. | ||
Emax= 4. # ----- | Emax= 4. # ----- |
exercises/2019_conexs_newcastle/ex4.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1