CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace:
howto:kg

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
Next revision		Previous revision
Next revisionBoth sides next revision
howto:kg [2018/12/07 13:17] – mpaulettihowto:kg [2018/12/07 13:21] – mpauletti
Line 26: Line 26:
 $\displaystyle \sum_{a}\int\rho_{A}(\mu[\rho]-\mu[\rho_{A}])dr$ $\displaystyle \sum_{a}\int\rho_{A}(\mu[\rho]-\mu[\rho_{A}])dr$
  
-Making a linearization approximation for the functional $\mu[\rho]$+Doing a linearization approximation for the functional $\mu[\rho]$
  
 $\displaystyle \mu[\rho]-\mu[\rho_{A}] \sim \sum_{B\neq A} \frac{\partial \mu[\rho_{A}]}{\partial \rho} \rho_{B} = \mu'[\rho_{A}]$\\ $\displaystyle \mu[\rho]-\mu[\rho_{A}] \sim \sum_{B\neq A} \frac{\partial \mu[\rho_{A}]}{\partial \rho} \rho_{B} = \mu'[\rho_{A}]$\\
Line 67: Line 67:
 </code> </code>
  
-This strategy is based on the fourth column in the COORD section. At this point the code is able to find the best combination of 'minimum units' through the COLORING_METHOD in order to simplify the calculation. Another suggestion is to run KG calculations using LS_SCF, to do that the SCF section has to be replaced with LS_SCF:+This strategy is based on the fourth column in the COORD section. At this point the code is able to find the best combination of 'minimum units' through the COLORING_METHOD in order to simplify the calculation. Another suggestion is to run KG calculations using LS_SCF, replacing the SCF section with the keyword LS_SCF:
  
 <code> <code>
Line 102: Line 102:
  
 And in the same section others corrections can be added (example: VDW_POTENTIAL).\\ And in the same section others corrections can be added (example: VDW_POTENTIAL).\\
-For the second type of calculation the keyword to select is ATOMIC. This method implies a supplemental atomic potential (create a file which contains all the required potentials). These templates of potentials can be found inside the tests > QS > regtest-kg folder of the CP2K and they can be generated directly from the code (look at tests > ATOM > regtest-pseudo > O_KG.inp). It's important to point out that this method is still in the experimental stage and further investigations are needed.+For the second type of calculation the keyword to select is ATOMIC. This method implies a supplemental atomic potential (create a file which contains all the required potentials). Potential templates can be found inside the "tests > QS > regtest-kg" folder of CP2K and they can be generated directly from the code (look at "tests > ATOM > regtest-pseudo > O_KG.inp"). It's important to point out that this method is still in the experimental stage and further investigations are needed.
  
-<note>Keep in mind: there is also the possibility to avoid completely the $T_{nadd}$ selecting NONE as TNADD_METHOD, but in this way the result of the calculation is going to be wrong, since one term is missing. +<note>Keep in mind: there is also the possibility to completely avoid the $T_{nadd}$ selecting NONE as TNADD_METHOD, but in this way the result of the calculation is going to be wrong, since one term is missing. 
 </note> </note>
howto/kg.txt · Last modified: 2024/01/03 13:20 by oschuett