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 ##############################################################################