Geometry Optimization
In this exercise you will run a geometry optimization calculation, for two Ar atoms placed at distance $r=2.00Å$.
1. Step
Save the following commented CP2K input file to a file named geopt.inp
- geopt.inp
&GLOBAL RUN_TYPE GEO_OPT PROJECT_NAME geopt ! the calculation will produce a few output files, that will be labeled with this name &END GLOBAL &FORCE_EVAL METHOD FIST &MM &FORCEFIELD &SPLINE EMAX_SPLINE 10000 ! numeric parameter to ensure calculation stability. Should not be changed &END &NONBONDED &LENNARD-JONES atoms Ar Ar EPSILON [K_e] 119.8 SIGMA [angstrom] 3.401 RCUT [angstrom] 25.0 &END LENNARD-JONES &END NONBONDED &CHARGE ATOM Ar CHARGE 0.0 &END CHARGE &END FORCEFIELD &POISSON PERIODIC NONE &EWALD EWALD_TYPE none &END EWALD &END POISSON &END MM &SUBSYS &CELL ABC [angstrom] 10 10 10 PERIODIC NONE &END CELL &COORD UNIT angstrom Ar 0 0 0 Ar 2 0 0 &END COORD &END SUBSYS &END FORCE_EVAL
2. Step: Run CP2K
$ cp2k.popt -i geopt.inp -o geopt.out
3. Step
For the GEO_OPT calcualtions, CP2k produces a few output files. The most important are:
- geopt.out: standard CP2K output file. It tells you whether that the calculation is completed and what is the energy of the final configuration.
- geopt-pos-1.xyz : optimization trajectory. You can open it with VMD.
4. Step: Checking the optimization trajectory
$ vmd geopt-pos-1.xyz
- Open the menu item Graphics → Representations…
- In the appearing dialog set the Drawing Methods to VDW and the Sphere Scale to 0.2 .
5. Step: Checking the energy
In the geopt.out file you have a list of energies, one for each geometry optimization step that was performed. The overall energy should decrease, untill the minimum.
To check it, you can simply search the geopt.out file with the grep command:
$ grep ENERGY geopt.out | awk '{print $9}'
The energy at each step will be printed on screen.
6. Step
Run the input for different satrting distances, and check whether the simulation always find the minimal energy configuration. To run multiple simulations, you might have a look at Computation of the Lennard Jones curve for two Ar atoms, Part II.