H2O molecular dynamics: Difference between revisions
No edit summary |
No edit summary |
||
| Line 1: | Line 1: | ||
*{{TAG|INCAR}} | *{{TAG|INCAR}} | ||
PREC = Normal ! standard precision | {{TAGBL|PREC}} = Normal ! standard precision | ||
ENMAX = 400 ! cutoff should be set manually | {{TAGBL|ENMAX}} = 400 ! cutoff should be set manually | ||
ISMEAR = 0 ; SIGMA = 0.1 | {{TAGBL|ISMEAR}} = 0 ; {{TAGBL|SIGMA}} = 0.1 | ||
ISYM = 0 ! strongly recommended for MD | {{TAGBL|ISYM}} = 0 ! strongly recommended for MD | ||
IBRION = 0 ! molecular dynamics | {{TAGBL|IBRION}} = 0 ! molecular dynamics | ||
NSW = 100 ! 100 steps | {{TAGBL|NSW}} = 100 ! 100 steps | ||
POTIM = 1.0 ! timestep 1 fs | {{TAGBL|POTIM}} = 1.0 ! timestep 1 fs | ||
SMASS = -3 ! Nose Hoover thermostat | {{TAGBL|SMASS}} = -3 ! Nose Hoover thermostat | ||
TEBEG = 2000 ; TEEND = 2000 ! temperature | {{TAGBL|TEBEG}} = 2000 ; {{TAGBL|TEEND}} = 2000 ! temperature | ||
*{{TAG|KPOINTS}} | *{{TAG|KPOINTS}} | ||
| Line 57: | Line 57: | ||
gnuplot -persist plotfile | gnuplot -persist plotfile | ||
</pre> | </pre> | ||
== Download == | == Download == | ||
Revision as of 10:46, 15 March 2017
PREC = Normal ! standard precision ENMAX = 400 ! cutoff should be set manually ISMEAR = 0 ; SIGMA = 0.1 ISYM = 0 ! strongly recommended for MD IBRION = 0 ! molecular dynamics NSW = 100 ! 100 steps POTIM = 1.0 ! timestep 1 fs SMASS = -3 ! Nose Hoover thermostat TEBEG = 2000 ; TEEND = 2000 ! temperature
Gamma-point only 0 Monkhorst Pack 1 1 1 0 0 0
H2O _2
0.52918 ! scaling parameter
12 0 0
0 12 0
0 0 12
1 2
select
cart
0.00 0.00 0.00 T T F
1.10 -1.43 0.00 T T F
1.10 1.43 0.00 T T F
the pair correlation function can be visualized using e.g. the following script:
- plot_PCDAT
awk <PCDAT >PCDAT.dat '
NR==8 { pcskal=$1}
NR==9 { pcfein=$1}
NR>=13 {
line=line+1
if (line==257) {
print " "
line=0
}
else
print (line-0.5)*pcfein/pcskal,$1
}
'
cat >plotfile<<!
# set term postscript enhanced colour lw 2 "Helvetica" 20
# set output "pair_correlation.eps"
set title "pair-correlation of H2O at 2000 K"
set xlabel "r [Angstrom]"
set ylabel "g(r)"
plot [0:15] "PCDAT.dat" w lines
!
gnuplot -persist plotfile
Download
To the list of examples or to the main page