Editing INCAR (section)

==Ab-Initio Molecular Dynamics==
VASP manual: [http://cms.mpi.univie.ac.at/vasp/vasp/IBRION_0.html]

To avoid unphysical variations in the temperature of your BOMD, start with a pre-heating from 0K to your working temperature. Also break the symmetry, which is particularly important if your initial structure is highly symmetric. The following text replaces the '''ionic steps''' section in your INCAR file:   

 # molecular dynamics
   IBRION =   0
   POTIM  =   1.00  # timestep in fs. 
   NSW    = 100     # 3700*3.00 = 11000 fs = 11.1 ps  
   SMASS  =   0     # thermal bath NVT 
   TEBEG  =   0     # initial temperature
   TEEND  = 300     # final temperature 
   ISYM   =   0     # symmetry off, here it is compulsory

Then, for the rest of the runs keep constant the thermal bath. For BOMD you can do long runs. Be careful that they finish before the time-limit is reached, for instance in MareNostrum4: 
 # molecular dynamics
   IBRION =   0
   POTIM  =   1.00  # timestep in fs. 
   NSW    =1000     # 
   SMASS  =   0     # thermal bath NVT 
   TEBEG  = 300     # initial temperature
   TEEND  = 300     # final temperature 
   ISYM   =   0     # symmetry off, here it is optional

Back to [[Núria López and Group]] / [[Scripts_for_VASP]].