exercises:2018_uzh_cmest:faq
no way to compare when less than two revisions
Differences
This shows you the differences between two versions of the page.
— | exercises:2018_uzh_cmest:faq [2020/08/21 10:15] (current) – created - external edit 127.0.0.1 | ||
---|---|---|---|
Line 1: | Line 1: | ||
+ | ===== Which basis sets and/or pseudopotentials should I use? ===== | ||
+ | When in doubt, always use the '' | ||
+ | |||
+ | In some cases (for example for tin) there is only a short-range basis set available, called '' | ||
+ | |||
+ | You can find all available MOLOPT basis sets in '' | ||
+ | |||
+ | ===== How do I run CP2K in parallel? ===== | ||
+ | |||
+ | The command '' | ||
+ | |||
+ | To run CP2K in parallel, you have to use a different executable named '' | ||
+ | |||
+ | < | ||
+ | $ 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. '' | ||
+ | |||
+ | |||
+ | ===== My calculation does not converge ===== | ||
+ | |||
+ | ==== ... and I use MULTIPLE_UNIT_CELL ==== | ||
+ | |||
+ | * first make sure that you actually need '' | ||
+ | * if you are sure that you need it, make sure that it is specified two times: once in the [[https:// | ||
+ | |||
+ | |||
+ | ===== Error after changing coordinates ===== | ||
+ | |||
+ | If you get an error after copy and pasting coordinates from a website/ |
exercises/2018_uzh_cmest/faq.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1