Editing VASP-MGCM (solvation module) (section)

=== Tips ===

* Do not optimise the structure with solvent switched on; the calculations were found to crash after several steps.
Instead, optimise when ''LSOLV = .FALSE.'' and then for the solvent calculation set: 
 # ionic convergence
 IBRION = 1  # !!!
 NSW = 1 # only one step! 

'''!!!''' Do ''not'' set ''IBRION = -1''

* Only inherit WAVECAR, never CHGCAR: 
 ISTART = 1 

But never:
''ICHARG = 1''

* Do ''not'' keep the CHGCAR in the same folder as the solvent calculation! Even if not read, it's mere existence causes the calculation to crash.

* If you still experience problems with the electronic convergence, you may first run the calculation in a dielectric medium with small dielectric constant, e.g.:
 EPSINF =  5, 10, 20, 78.50 

* Set:
  LREAL = Auto

Allows VASP to choose between real and reciprocal space projections.

* Read carefully again the manual: [http://aliga.iciq.es/wiki/index.php/Image:vasp_mgcm_guide.pdf vasp_mgcm_guide.pdf].

---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------