input_file
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input_file [2014/02/08 22:47] – oschuett | input_file [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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- | <note warning> | + | ====== CP2K Input File ====== |
- | + | ||
- | ==== Input Documentation | + | |
Documentation of cp2k can be found on the website [[http:// | Documentation of cp2k can be found on the website [[http:// | ||
- | === Input Syntax === | + | ===== Input Syntax |
* the input is subdivided in sections that start with "&" | * the input is subdivided in sections that start with "&" | ||
* each section can contain other sections and keywords followed by values | * each section can contain other sections and keywords followed by values | ||
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(or the absence of the OT section) deactivates it. | (or the absence of the OT section) deactivates it. | ||
- | === Input Structure === | + | ===== Input Structure |
The basic idea of the input is to define the options for the method that you want to use to calculate the forces/ | The basic idea of the input is to define the options for the method that you want to use to calculate the forces/ | ||
The method to use is choosen with '' | The method to use is choosen with '' | ||
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Finally in the '' | Finally in the '' | ||
- | === Print Keys === | + | ===== See also ===== |
- | To control the output of information or properties often // | + | * [[printkey]] |
- | + | * [[restarting]] | |
- | To understand how to control the output it is necessary to first understand the //iteration level//. During the calculations cp2k keeps a global iteration level which is a set of integers that keep track which iteration one is doing at that moment. | + | |
- | + | ||
- | The exact meaning of each iteration level depends on the run type, for example doing an MD with the QS GPW method an iteration level of 1_4_5 means that the program is doing the 5th scf step of the 4th md step, whereas 1_9 means the we are at the 9th md setp (outside the scf loop). The first 1 is a root iteration level that stays always 1 during a normal md run | + | |
- | * section parameter: Level starting at which this property is printed, valid values are '' | ||
- | * '' | ||
- | * '' | ||
- | * '' | ||
- | * '' | ||
- | * Use '' | ||
- | * Use " | ||
- | * Use " | ||
- | * Use " | ||
input_file.1391899673.txt.gz · Last modified: 2020/08/21 10:15 (external edit)