CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace: • adsorption • reaction_energy_2017 • aimd • alanine_dipeptide • reaction_energy • calculation_pbc
exercises:2015_ethz_mmm:reaction_energy

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
exercises:2015_ethz_mmm:reaction_energy [2015/04/16 15:29] – [Coordinates for H$_2$O] oschuettexercises:2015_ethz_mmm:reaction_energy [2020/08/21 10:15] (current) – external edit 127.0.0.1
Line 1: Line 1:
 ====== Reaction Energy ====== ====== Reaction Energy ======
-In this exercise, you will calculate the reaction energy for the methane combustion reaction:+In this exercise, you will calculate the reaction energy for the **methane combustion** reaction:
 \[ CH_4 + 2O_2 \rightarrow CO_2 + 2H_2O \] \[ CH_4 + 2O_2 \rightarrow CO_2 + 2H_2O \]
  
Line 19: Line 19:
  
 <code - CH4.inp > <code - CH4.inp >
- 
 &GLOBAL &GLOBAL
   PROJECT CH4   PROJECT CH4
Line 112: Line 111:
   &END SUBSYS   &END SUBSYS
 &END FORCE_EVAL &END FORCE_EVAL
- 
- 
 </code> </code>
  
Line 119: Line 116:
  
 <code> <code>
- +  **** **** ******  **  PROGRAM STARTED AT               
- **** **** ******  **  PROGRAM STARTED AT               +
  ***** ** ***  *** **   PROGRAM STARTED ON                     ***** ** ***  *** **   PROGRAM STARTED ON                   
  **    ****   ******    PROGRAM STARTED BY                                 **    ****   ******    PROGRAM STARTED BY                               
Line 136: Line 132:
  **    ****   ******    PROGRAM RAN BY                                    **    ****   ******    PROGRAM RAN BY                                  
  ***** **    ** ** **   PROGRAM PROCESS ID                                   ***** **    ** ** **   PROGRAM PROCESS ID                                 
-  **** **  *******  **  PROGRAM STOPPED IN            +  **** **  *******  **  PROGRAM STOPPED IN
- +
- +
 </code> </code>
  
Line 157: Line 150:
  
 <code> <code>
- 
   METHOD Quickstep                 METHOD Quickstep              
    &DFT                              &DFT                          
Line 163: Line 155:
      MULTIPLICITY 3                ! Multiplicity = 2S+1 (S= total spin momentum)                            MULTIPLICITY 3                ! Multiplicity = 2S+1 (S= total spin momentum)                      
   ...   ...
-   
 </code> </code>
  
Line 207: Line 198:
   1  2  2  1  1   1  2  2  1  1
           1.00000000          1.00000000           1.00000000          1.00000000
- 
 </code> </code>
  
exercises/2015_ethz_mmm/reaction_energy.1429198182.txt.gz · Last modified: (external edit)