STANDARD INPUT FILES FOR VASP ARE GIVEN IN "AIMDEF_VASPFILES" and "AIMD_VASPFILES" 
(ONLY THE INCAR FILE IS DIFFERENT HERE)

IN THE FOLDER SOURCE THERE ARE CHECKER PROGRAMS. ONE IS A BASH SKRIPT, THE OTHER ONE IS
A C++ SOURCE CODE.

MAKE BOTH EXECUTABLE VIA: 

chmod 777 checker 
g++ -o check_hcl main.cc

Place both in the directory in which you perform the vasp calculations. 
The "checker" calls the c++ code which analyses the molecule-surface distance and the 
H-Cl distance from the XDATCAR file. The information will be stored in a file called 
"trajectory.dat"

The checker file must also appear in the Job file for your queuing system. An example 
is given in teh STANDADR_INPUT folder.
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In STANDARD_OUTPUT you'll find some input files and an OSZICAR file. Make a short propagation
and compare. This will tell you if your VASP version has been successfully compiled. 
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ATTACHED ARE POSCAR FILES FOR HCL ON AU(111) THE DFT FUNCTIONAL TO BE USED IS THE SRP32 + VDW INTERACTION

THE SLABS ARE THERMALIZED ACCORDING TO THE EXPERIMENTAL SURFACE TEMPERATURE OF 170 K 

POSCARS MODELLING THE EXPERIMENTAL BEAM CONDITIONS ARE COLLECTED IN FOLDERS NAMED 
AFTER THE AVERAGE INCIDENCE TRANSLATIONAL ENERGY OF THE HCL MOLECULE. FOR EACH 
ENERGY, 1000 POSCARS ARE AVAILABLE.



A TRAJECTORY COUNTS AS ADSORBED IF THE HCL DISTANCE IS r > 2.58 ANGSTROM. 
A TRAJECTORY COUNTS AS SCATTERED IF THE MOLECULE-SURFACE DISTANCE IS LARGER THAN Z > 7.0 ANGSTROM 
(WE START AT 7 ANGSTROM ONE MAY CHOSE 7.05 ANGSTROM THEN). PLEASE NOTE, THE LOWEST Au-LAYER OF THE 
SLAB IS LOCATED AT Z=0. THEREFORE, PLEASE ACCOUNT FOR THE SLAB THICKNESS OF dZ = 7.33746 Ang. WHEN 
CALCULATING THE CORRECT MOLECULE-SURFACE DISTANCE.  


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VERY IMPORTANT IF YOU USE THE STANDARD-VERSION OF VASP. THE COMMENT IS OBSOLETE IF MAITE's 
CODE IS USED, AS IN THIS CODE BEEMAN's PROPAGATION ALGORITHM WAS IMPLEMENTED:
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THE POSCARS ARE NOT SUITABLE FOR STANDARD VASP CALCULATIONS. VASP USES THE LEAP FROG
ALGORITHM AND FIRST PROPAGATES THE VELOCITIES AND THEN THE POSITIONS. IN THE LEAP FROG
ALGORITHM THE VELOCITIES ARE BACKWARD SHIFTED BY HALF A TIME STEP. THE POSCARS CAN HOWEVER
BE USED FOR THE MODIFIED VASP VERSION USING THE BEEMAN ALGORITHM (AND OTHER ALGORITHMS 
FOR WHICH VELOCITIES AND POSITIONS ARE DEFINED AT TIME t).

WHEN USING STANDARD VASP, ONE FIRST HAS TO MAKE A SINGLE POINT CALCULATION, EXTRACT THE 
FORCES AND BACKPROPAGATE THE VELOCITIES BACK IN TIME BY HALF A TIME STEP IN THE RESPECTIVE 
DEGREE OF FREEDOM USING:

V(t -dt/2) = V(t) - 0.5*F(t)/MASS * dt

HERE, WE CHOOSE A TIMESTEP OF dt = 0.5 fs.