Editing 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
  <nowiki>if [[ ${typ_freq[$i]} = "f/i=" ]];then</nowiki>
        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]}
     <nowiki>if [[ $j = $i && $j != $k ]]; then</nowiki> 
        let p=$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