Constrained MD using andersen thermostat at 300K
Posted: Wed Feb 11, 2015 11:32 am
I have repeated my constrained Md calculation of a single water molecule using andersen thermostat and keeping bond length and bond angle fixed at 300K using smaller time step. Here also after initial movement O atom moves in a strange way. I am attaching my input files. Please help me to solve the problem.
POSCAR
H2O
0.52918 ! scaling parameter
20 0 0
0 20 0
0 0 20
O H
1 2
cart
10.00 10.00 10.00
11.10 8.57 10.00
11.10 11.43 10.00
INCAR
ALGO = V
MAXMIX = 40
IBRION = 0
NSW = 10000
NBLOCK = 10
POTIM = 0.3
TEBEG = 300; TEEND = 300
ISYM = 0
MDALGO = 1
ANDERSEN PROB = 0.0
LREAL =.TRUE.
LCHARG =.FALSE.
NELMIN = 4
PREC = LOW
ISTART = 0
ISMEAR = 0; SIGMA=0.1
Displacement of O atom:
step x(ang) y(ang) z(ang) r(ang)
10 5.2921 5.2929 5.2855 9.1629
5000 5.3447 5.3065 5.2299 9.1694
10000 5.3453 5.2286 5.2840 9.1559
POSCAR
H2O
0.52918 ! scaling parameter
20 0 0
0 20 0
0 0 20
O H
1 2
cart
10.00 10.00 10.00
11.10 8.57 10.00
11.10 11.43 10.00
INCAR
ALGO = V
MAXMIX = 40
IBRION = 0
NSW = 10000
NBLOCK = 10
POTIM = 0.3
TEBEG = 300; TEEND = 300
ISYM = 0
MDALGO = 1
ANDERSEN PROB = 0.0
LREAL =.TRUE.
LCHARG =.FALSE.
NELMIN = 4
PREC = LOW
ISTART = 0
ISMEAR = 0; SIGMA=0.1
Displacement of O atom:
step x(ang) y(ang) z(ang) r(ang)
10 5.2921 5.2929 5.2855 9.1629
5000 5.3447 5.3065 5.2299 9.1694
10000 5.3453 5.2286 5.2840 9.1559