Differences

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--- howto:kg [2018/12/07 13:17] – mpauletti
+++ howto:kg [2018/12/07 13:20] – mpauletti
@@ Line 67: / Line 67: @@
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-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:
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@@ Line 102: / Line 102: @@
 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>