Talk:Mod:Hunt Research Group/bmimCl cp2k

1. System: [bmim]Cl, 27 ion pairs, pre-equilibrated using DL-POLY, starting coordinates from CPMD simulation for about 2ps

Version: module load cp2k/2011-08-12

Temperature: 353K

Box size: 19.52 A

2. With dispersion correction

3. Specify where the Basis Set and Pseudopotential files are:

 &DFT
   BASIS_SET_FILE_NAME /work/lge/cp2ktest/BASIS_MOLOPT
   POTENTIAL_FILE_NAME /work/lge/cp2ktest/POTENTIAL

4. How to RESTART:

   &SCF
     SCF_GUESS RESTART
     MAX_SCF 300
     &OT
       PRECONDITIONER FULL_SINGLE_INVERSE
       MINIMIZER DIIS
     &END OT
   &END SCF

  &EXT_RESTART
    RESTART_FILE_NAME bmimcl-1.restart
  &END EXT_RESTART

5. 1ps per run, which takes about 3 days on 16 nodes on cx1.

  &MOTION
    &MD
      ENSEMBLE NVT
      STEPS 2000
      TIMESTEP 0.5
      &THERMOSTAT
        TYPE NOSE
        &NOSE
           TIMECON 100
        &END NOSE
      &END THERMOSTAT
      TEMPERATURE 353
    &END MD
  &END MOTION

6. Default name for the CP2k trajectory is xxx-pos-1.xyz, where "xxx" is the project name assigned in the input file.

7. Plot Eigenvalues