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["Ramirez-Cuesta, AJ (Timmy) " <A.J.Ramirez-Cuesta@rl.ac.uk>]

Hi there!
I found a very unexpected behavoiur when using "getcell" and "getxred". 
I generated the primitive cell and optimized the geometry, including cell
relaxation, with getcell=-1 and getxred=-1. After the geometry relaxation
concluded DATASET 2 reads the new geometry and cell and calculates the
wavefucntions and densities at equilibrium do I can start the phonon
calculations.
In DATASET 3 it says, that is going to take the output of the previous
dataset but instead it prints the initial geometry!! See below, any hints?

== DATASET  1
==================================================================

 Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
 R(1)=  3.3210659  1.9174183  8.6972500  G(1)=  0.1505541  0.0869224
0.0383263
 R(2)= -3.3210659  1.9174183  8.6972500  G(2)= -0.1505541  0.0869224
0.0383263
 R(3)=  0.0000000 -3.8348365  8.6972500  G(3)=  0.0000000 -0.1738449
0.0383263
 Unit cell volume ucvol=  3.3229787E+02 bohr^3
!!!!! Volume before optimizing
 Angles (23,13,12)=  4.09007504E+01  4.09007504E+01  4.09007507E+01 degrees



== DATASET  2
==================================================================

 driver : getcell/=0, take acell and rprim from output of dataset with index
1.

 driver : getxred/=0, take xred from output of dataset with index  1.

 Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
 R(1)=  3.3187635  1.9160841  8.6936963  G(1)=  0.1506585  0.0869827
0.0383420
 R(2)= -3.3187635  1.9160841  8.6936963  G(2)= -0.1506585  0.0869827
0.0383420
 R(3)=  0.0000000 -3.8321877  8.6937006  G(3)=  0.0000000 -0.1739653
0.0383418
 Unit cell volume ucvol=  3.3170203E+02 bohr^3
!!!!! Volume after optimizing
 Angles (23,13,12)=  4.08905728E+01  4.08905728E+01  4.08905659E+01 degrees



== DATASET  3
==================================================================

 mkfilename : getwfk/=0, take file _WFK from output of DATASET   2.

 mkfilename : getden/=0, take file _DEN from output of DATASET   2.

 driver : getcell/=0, take acell and rprim from output of dataset with index
2.

 driver : getxred/=0, take xred from output of dataset with index  2.

 Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
 R(1)=  3.3210659  1.9174183  8.6972500  G(1)=  0.1505541  0.0869224
0.0383263
 R(2)= -3.3210659  1.9174183  8.6972500  G(2)= -0.1505541  0.0869224
0.0383263
 R(3)=  0.0000000 -3.8348365  8.6972500  G(3)=  0.0000000 -0.1738449
0.0383263
 Unit cell volume ucvol=  3.3229787E+02
bohr^3                                          !!!!! Volume before
optimizing
 Angles (23,13,12)=  4.09007504E+01  4.09007504E+01  4.09007507E+01 degrees
 setup1 : take into account q-point for computing boxcut.

It can be seen that IT REVERTS to the initial configuration!!!


The Goemetry is defined 



 acell 3*1
 rprim
    3.3210659  1.9174183  8.6972500
   -3.3210659  1.9174183  8.6972500 
    0.0000000 -3.8348365  8.6972500 

 natrd 4
 xred
       0.000000000000      0.000000000000      0.000000000000
       0.500000000000      0.500000000000      0.500000000000
       0.414195026043      0.414195026043      0.414195026043
       0.585804973957      0.585804973957      0.585804973957




Thanks 


-------------------------------------------
Dr. Anibal Javier Ramirez-Cuesta
ISIS Facility
Rutherford Appleton Laboratory
Building R3, Room 1-42
Chilton
Didcot
Oxon
OX11 0QX
UNITED KINGDOM
email: a.j.ramirez-cuesta@rl.ac.uk

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