CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace:
exercises:2014_ethz_mmm:hfx_h2ion

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
exercise:hfx_h2ion [2014/04/10 15:02] – oschuettexercise:hfx_h2ion [2014/04/10 15:32] – oschuett
Line 8: Line 8:
  
 ===== Required Files ===== ===== Required Files =====
 +
 +==== Input File ====
 <code - H2ion.inp> <code - H2ion.inp>
 &GLOBAL &GLOBAL
Line 33: Line 35:
       &OT       &OT
         PRECONDITIONER FULL_ALL         PRECONDITIONER FULL_ALL
-      &END +      &END OT 
-    &END+    &END SCF
          
     CHARGE 1             ! H2 cation is positively charged...     CHARGE 1             ! H2 cation is positively charged...
Line 77: Line 79:
 </code> </code>
  
 +==== Basis Set ====
 <code - HFX_BASIS> <code - HFX_BASIS>
 H DZVP-GTH H DZVP-GTH
Line 101: Line 104:
 </code> </code>
  
 +==== Pseudo Potential ====
 <code - POTENTIAL> <code - POTENTIAL>
 H GTH-PBE-q1 H GTH-PBE-q1
exercises/2014_ethz_mmm/hfx_h2ion.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1