How to do the minimizatipn of the internal parameters using the MSR1a method

To do that we use the example of the tetragonal structure of TiO2

- Create a new session and its corresponding directory. Generate the structure with the following data (we use a smaller O sphere because Ti-d states are harder to converge then O-p):

Title	TiO2
Spacegroup	(136)
a	8.682 bohr
b	8.682 bohr
c	5.592 bohr
	90
Atom	Ti, enter position (0,0,0) and RMT = 2.0
Atom	O, enter position (0.3,0.3,0) and RMT = 1.6

- Initialize the calculation using RKmax=6.5 in tio2.in1_st and use 100 k-points and a ``shift`` in kgen. 
 - run crude scf cycle to come closer to „Born-Oppenheimer“ surface
 - run_lapw –fc 5
-  save_lapw TiO2_initial
-  change MSR1 to MSR1a in case.inm, optimize using:
  run_lapw –fc 1 –cc 0.0001 –ec 0.0001

- During the scf-cycle monitor tio2.dayfile and check convergence (:ENE, :DIS, :FGL002), either using ``Utils/Analysis'' in w2web, or ``grep :ENE tio2.scf''. You should see some convergence of :FGL002 and then a big jump in the final cycle, when the valence-force corrections are added. Only the last force (including this correction) is valid.

 Our results:
algerien1970@linux-1h0d:~/WIEN2k/TiO2> grep :POS002 TiO2.scf
:POS002: ATOM   -2 X,Y,Z = 0.30393 0.30393 0.00000  MULT= 4  ZZ=  8.000  O        
:POS002: ATOM   -2 X,Y,Z = 0.30393 0.30393 0.00000  MULT= 4  ZZ=  8.000  O        
:POS002: ATOM   -2 X,Y,Z = 0.30394 0.30394 0.00000  MULT= 4  ZZ=  8.000  O        
:POS002: ATOM   -2 X,Y,Z = 0.30394 0.30394 0.00000  MULT= 4  ZZ=  8.000  O        
:POS002: ATOM   -2 X,Y,Z = 0.30394 0.30394 0.00000  MULT= 4  ZZ=  8.000  O        
:POS002: ATOM   -2 X,Y,Z = 0.30394 0.30394 0.00000  MULT= 4  ZZ=  8.000  O        
:POS002: ATOM   -2 X,Y,Z = 0.30394 0.30394 0.00000  MULT= 4  ZZ=  8.000  O        
:POS002: ATOM   -2 X,Y,Z = 0.30394 0.30394 0.00000  MULT= 4  ZZ=  8.000  O