Freq.s
- Gerard Novell Leruth
- Conversion archivos OUTCAR de frecuencias VASP 4.6 a molden format
- Uso: freq46 OUTCAR
file=$1 echo [MOLDEN FORMAT] > MOLCAR
echo [FREQ] >> MOLCAR declare -a typ_freq declare -a list_freq declare -a num_ions_type
num_freq=$(grep cm-1 $file | awk '{print $1}' | tail -1) list_freq=($(grep cm-1 $file | cut -b 10- | awk '{print $5}' | tail -$num_freq)) typ_freq=($(grep cm-1 $file | awk '{print $2}' ))
let k=$num_freq-1 for i in $(seq 0 $k); do
if [[ ${typ_freq[$i]} = "f/i=" ]];then
list_freq[$i]=-${list_freq[$i]}
fi
echo ${list_freq[$i]} >> MOLCAR
done
num_ions_type=($(grep "ions per type" $file | cut -b 20- )) let j=$(grep -c POTCAR $file)/2 for i in $(seq 1 $j); do
let k=$i-1
ions_type[$k]=$(grep POTCAR $file | awk '{print $3}' | head -$i | tail -1 )
done num_ions=$(grep IONS $file | awk '{print $12}')
echo [FR-COORD] >> MOLCAR let k=$num_ions p=0 j=${num_ions_type[$p]} cap=0 for i in $(seq 1 $k); do
atom=${ions_type[$p]}
if $j = $i && $j != $k ; then
let p=$p+1
let j=$j+${num_ions_type[$p]}
fi
let cap=$i+1
b=1.8897
X=$(echo "sacale=5; $(grep -$cap cm-1 $file | tail -1 | awk '{print $1}')*$b " | bc)
Y=$(echo "sacale=5; $(grep -$cap cm-1 $file | tail -1 | awk '{print $2}')*$b " | bc)
Z=$(echo "sacale=5; $(grep -$cap cm-1 $file | tail -1 | awk '{print $3}')*$b " | bc)
echo $atom $X $Y $Z >> MOLCAR
done
echo [FR-NORM-COORD] >> MOLCAR
for i in $(seq 1 $num_freq); do
echo vibration $i >> MOLCAR
cap=1
txt=$i" f"
for t in $(seq 1 $num_ions); do
let cap=$cap+1
b=1.8897
dX=$(echo "sacale=5; $(grep -$cap "$txt" $file | tail -1 | awk '{print $4}')*$b " | bc)
dY=$(echo "sacale=5; $(grep -$cap "$txt" $file | tail -1 | awk '{print $5}')*$b " | bc)
dZ=$(echo "sacale=5; $(grep -$cap "$txt" $file | tail -1 | awk '{print $6}')*$b " | bc)
echo $dX $dY $dZ >> MOLCAR
done
done
molden MOLCAR
- rm MOLCAR