Nuclephile Substitution CH3Cl - SG

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Task

In this example the nucleophile substitution of a Cl^- by another Cl^- in CH₃Cl is simulated using a slow growth approach.

Input

POSCAR

   1.00000000000000
     12.0000000000000000    0.0000000000000000    0.0000000000000000
     0.0000000000000000    12.0000000000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000    12.0000000000000000
C H Cl
   1   3   2
direct
0.53294865 0.56575027 0.49613388
0.53110276 0.65294003 0.50241434
0.44611198 0.52863033 0.51450056
0.58463838 0.52611078 0.55968644
0.32726066 0.74478226 0.64936301
0.57915789 0.51894916 0.36275174

KPOINTS

Automatic
 0
Gamma
 1  1  1
 0. 0. 0.

• For isolated atoms and molecules interactions between periodic images are negligible (in sufficiently large cells) hence no Brillouin zone sampling is necessary.

PREC=Low
EDIFF=1e-6
LWAVE=.FALSE.
LCHARG=.FALSE.
NELECT=22
NELMIN=4
LREAL=.FALSE.
ALGO=VeryFast
ISMEAR=-1
SIGMA=0.0516

############################# MD setting #####################################
IBRION=0                                           # MD simulation
NSW=1000                                           # number of steps
POTIM=1                                            # integration step
TEBEG=600                                          # simulation temperature
MDALGO=11                                          # md with Andersen thermostat
ANDERSEN_PROB=0.10                                 # collision probability
LBLUEOUT=.TRUE.                                    # write the BM stuff on the output
INCREM=-1e-4                                       # rate at which CV increases each step
##############################################################################

ICONST

R 1 5 0
R 1 6 0
S 1 -1 0

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Overview >Liquid Si - Standard MD > Liquid Si - Freezing > Nucleophile Substitution CH3Cl - Standard MD > Nuclephile Substitution CH3Cl - mMD1 > Nuclephile Substitution CH3Cl - mMD2 > Nuclephile Substitution CH3Cl - mMD3 > Nuclephile Substitution CH3Cl - SG > Nuclephile Substitution CH3Cl - BM > List of tutorials