exercises:2016_uzh_cmest:faq
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exercises:2016_uzh_cmest:faq [2016/11/30 13:17] – [When and how do I run CP2K in parallel?] tmueller | exercises:2016_uzh_cmest:faq [2016/12/07 13:15] – [How do I obtain a charge density difference?] scaravati | ||
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You can find all available MOLOPT basis sets in '' | You can find all available MOLOPT basis sets in '' | ||
- | ===== When and how do I run CP2K in parallel? ===== | + | ===== How do I run CP2K in parallel? ===== |
The command '' | The command '' | ||
Line 14: | Line 14: | ||
< | < | ||
- | mpirun -n 8 cp2k.popt -i yourinput.inp -o youroutput.out | + | $ mpirun -n 8 cp2k.popt -i yourinput.inp -o youroutput.out |
</ | </ | ||
+ | |||
+ | |||
+ | ===== How do I obtain a charge density difference? ===== | ||
+ | |||
+ | In [[exercises: | ||
+ | To obtain the electronic charge density in a '' | ||
+ | < | ||
+ | & | ||
+ | &DFT | ||
+ | |||
+ | & | ||
+ | &END E_DENSITY_CUBE | ||
+ | ... | ||
+ | &END PRINT | ||
+ | ... ... | ||
+ | &END DFT | ||
+ | &END FORCE_EVAL | ||
+ | </ | ||
+ | |||
+ | The [[tools: | ||
+ | |||
+ | The basic usage to obtain a charge density difference is: | ||
+ | < | ||
+ | $ / | ||
+ | </ | ||
+ | |||
+ | ===== How do I build a slab model for a surface? ===== | ||
+ | |||
+ | E.g. by using [[http:// | ||
+ | A tutorial is available [[http:// | ||
+ | |||
+ | Vesta comes preinstalled on '' | ||
+ | < | ||
+ | module load vesta | ||
+ | </ | ||
+ | |||
+ | ===== How do I obtain the stress tensor? ===== | ||
+ | |||
+ | You have to add the following snippet to the input file: | ||
+ | < | ||
+ | & | ||
+ | ... | ||
+ | STRESS_TENSOR ANALYTICAL | ||
+ | |||
+ | & | ||
+ | &END STRESS_TENSOR | ||
+ | &END PRINT | ||
+ | ... | ||
+ | &END FORCE_EVAL | ||
+ | </ | ||
+ | |||
+ | <note tip>Your calculation should be set up in such a way that forces are being calculated: | ||
+ | e.g. '' | ||
+ | |||
+ | |||
+ | ===== How do I restart a calculation? | ||
+ | |||
+ | There are two restart files usually produced by a run: | ||
+ | * a binary file, typically ''//< | ||
+ | * a ASCII file, typically ''//< | ||
+ | |||
+ | To employ the WFs restart file it's enough to change in the input file '' | ||
+ | into '' | ||
+ | |||
+ | Instead, to restart e.g. the positions of the atoms along a GEO_OPT run, you should add | ||
+ | a [[https:// | ||
+ | < | ||
+ | & | ||
+ | RESTART_FILE_NAME < | ||
+ | &END EXT_RESTART | ||
+ | </ | ||
+ | |||
+ | where you should replace ''//< | ||
+ |
exercises/2016_uzh_cmest/faq.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1