H2O molecular dynamics: Difference between revisions
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{{Template:At_and_mol}} | |||
== Task == | |||
== Input == | |||
=== {{TAG|POSCAR}} === | |||
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 | |||
=== {{TAG|INCAR}} === | |||
{{TAGBL|PREC}} = Normal ! standard precision | {{TAGBL|PREC}} = Normal ! standard precision | ||
{{TAGBL|ENMAX}} = 400 ! cutoff should be set manually | {{TAGBL|ENMAX}} = 400 ! cutoff should be set manually | ||
| Line 10: | Line 29: | ||
{{TAGBL|TEBEG}} = 2000 ; {{TAGBL|TEEND}} = 2000 ! temperature | {{TAGBL|TEBEG}} = 2000 ; {{TAGBL|TEEND}} = 2000 ! temperature | ||
=== {{TAG|KPOINTS}} === | |||
Gamma-point only | Gamma-point only | ||
0 | 0 | ||
| Line 17: | Line 36: | ||
0 0 0 | 0 0 0 | ||
== Calculation == | |||
The pair correlation function can be visualized using e.g. the following script: | |||
*plot_PCDAT | *plot_PCDAT | ||
Revision as of 08:58, 27 April 2017
Overview > O atom > O atom spinpolarized > O atom spinpolarized low symmetry > O dimer > CO > CO vibration > CO partial DOS > H2O >
H2O vibration > H2O molecular dynamics > Further things to try > List of tutorials
Task
Input
POSCAR
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
INCAR
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
KPOINTS
Gamma-point only 0 Monkhorst Pack 1 1 1 0 0 0
Calculation
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