Freq 2.s

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Execute this script (freq.s OUTCAR) will generate a file called MOLCAR. This file is legible for MOLDEN, and includes all the vibrations.

#
# Gerard Novell Leruth
# Conversion archivos OUTCAR de frecuencias VASP 4.6 a molden format con duplicación de celda en XY
# Uso: freq_2.s 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=1.88973
   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

   Vx=$(echo "sacale=5; $(grep "direct lattice" $file -3 | tail -3 | head -1 |awk '{print $1}')*$b " | bc)
   X1=$(echo "sacale=5; $X+$Vx " | bc)
   Vy=$(echo "sacale=5    Vz=$(echo "sacale=5; $(grep "direct lattice" $file -3 | tail -3 | head -1 |awk '{print $3}')*$b " | bc)
   Z1=$(echo "sacale=5; $Z+$Vz " | bc)

   echo $atom $X1 $Y1 $Z1 >> MOLCAR

   Vxx=$(echo "sacale=5; $(grep "direct lattice" $file -3 | tail -2 | head -1 |awk '{print $1}')*$b " | bc)
   X1=$(echo "sacale=5; $X+$Vxx " | bc)
   Vyy=$(echo "sacale=5; $(grep "direct lattice" $file -3 | tail -2 | head -1 |awk '{print $2}')*$b " | bc)
   Y1=$(echo "sacale=5; $Y+$Vyy " | bc)
   Vzz=$(echo "sacale=5; $(grep "direct lattice" $file -3 | tail -2 | head -1 |awk '{print $3}')*$b " | bc)
   Z1=$(echo "sacale=5; $Z+$Vzz " | bc)

   echo $atom $X1 $Y1 $Z1 >> MOLCAR


   X1=$(echo "sacale=5; $X+$Vx+$Vxx " | bc)
   Y1=$(echo "sacale=5; $Y+$Vy+$Vyy " | bc)
   Z1=$(echo "sacale=5; $Z+$Vz+$Vzz " | bc)

   echo $atom $X1 $Y1 $Z1 >> 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
         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
         echo $dX $dY $dZ >> MOLCAR
         echo $dX $dY $dZ >> MOLCAR
         echo $dX $dY $dZ >> MOLCAR

    done
done

molden MOLCAR

1. rm MOLCAR