Editing Posutil d2c

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Converts a POSCAR from direct to cartesian coordinates, format: VASP 5.x. 

=Instructions=

* Install the vasputil package [https://github.com/jabl/vasputil] 

* Create ~/bin/posutil_d2c: 
 #!/bin/bash
 # Rodrigo García Muelas
 # July 6th, 2016
 # 
 # Convert a POSCAR 5.x from direct to cartesians
 #
 # INPUT: 
 # $1   : Input  file
 # $2   : Output file (optional, default $1.cart)
 
 # Remove any .cart file, just in case
 rm -f $1.cart
 
 # Take the species from line 6 into line 1
 specs=`head -n 6 $1 | tail -n 1`
 sed -i "1s/.*/ $specs /" $1 
 
 # Convert to cartesians uisg vasputil
 ~/bin/vasputil_direct2cartesian $1 
 
 # Convert from VASP 4x to 5x by adding species into line 6 
 sed -i  "6i\
     $specs \
 " $1.cart  
 
 # If an output file is specified, mv .cart to $2
 if [ -n "$2" ] ; then 
    mv -f $1.cart $2
 fi

* Make it executable 
 chmod +x posutil_d2c 

* You can use it in two different forms; the first one is specifying the output (in this case, output.vasp). Useful for doing scripts when you need to apply several transformations to a file: 
 ./posutil_d2c POSCAR output.vasp
 # the input is POSCAR 
 # the output is output.vasp 

* If you do not specify the output, the default is <<input>>.cart
 ./posutil_d2c POSCAR 
 # the output will be POSCAR.cart
 ./posutil_d2c CONTCAR 
 # the output will be CONTCAR.cart