exercises:2017_uzh_cmest:phonon_calculation
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exercises:2017_uzh_cmest:phonon_calculation [2017/10/31 17:28] – [Installation] tmueller | exercises:2017_uzh_cmest:phonon_calculation [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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<code bash> | <code bash> | ||
- | echo ' | + | echo ' |
</ | </ | ||
Line 116: | Line 116: | ||
& | & | ||
- | |||
- | |||
- | &FORCES | ||
- | FILENAME forces | ||
- | &END FORCES | ||
- | & | ||
&END FORCE_EVAL | &END FORCE_EVAL | ||
</ | </ | ||
Line 130: | Line 124: | ||
phonopy --cp2k -c Si.inp -d --dim=" | phonopy --cp2k -c Si.inp -d --dim=" | ||
</ | </ | ||
+ | |||
+ | which should give you the following additional files: | ||
+ | |||
+ | < | ||
+ | $ ls | ||
+ | disp.yaml | ||
+ | </ | ||
+ | |||
+ | '' | ||
+ | |||
+ | You therefore have to extend '' | ||
+ | |||
+ | After running CP2K, you should get the following output file in addition to the usual CP2K output: '' | ||
+ | |||
+ | Now run Phonopy on this output file to generate the force set (afterwards found in a file called '' | ||
+ | |||
+ | <code bash> | ||
+ | phonopy --cp2k -f Si-supercell-001-forces-1_0.xyz | ||
+ | </ | ||
+ | |||
+ | ... and run Phonopy again to get the band structure: | ||
+ | |||
+ | <code bash> | ||
+ | phonopy --cp2k -c Si.inp -p --dim=" | ||
+ | </ | ||
+ | |||
+ | This command is supposed to open a window with the plot on your local machine. But this works only if you have setup the X11-Forwarding as described at the beginning of the lecture. Should this not work, then your best chance is to install the '' | ||
+ | |||
+ | Compare the generated plot to plots usually found in literature. Which special points have been specified in the above command? Change them to plot the path $\Gamma-X-K-\Gamma-L$ instead. | ||
+ | |||
+ | <note tip>Use [[https:// |
exercises/2017_uzh_cmest/phonon_calculation.1509470932.txt.gz · Last modified: 2020/08/21 10:15 (external edit)