[Wien] Local Rotation Problems

[Xueli Wang]

Dear Dear Wien2k users and dear Prof. Blaha,
I have tried to rotation x,y by 45 degree around the z axis for a transition metal ion in an octahedron according
to your direction in previous discussion:
1. NSYM=1 with identity in the first operation;
2. x kgen with full k-mesh;
3. x lapw1 -up/dn;
4. change Local Rotation Martrix;
5. x lapw2 -qtl -up/dn.

It is okey for every none spin polarized calculation or MMTOT=0, but problem happened as we execute the
sp calculation and even more problem for the none-zero MMTOT:
1. It can only be succeed without parallel calculation, such as we could use x lapw1 -up/dn, x lapw2 -qtl -up/dn,
but not x lapw1 -up/dn -p, x lapw2 -qtl -up/dn -p;
2. As we check the QTL results after rotation in sp calculation, we found that the quantities is about 2 times of
the "right" value;
3. We think that the local rotation can not change the charge density of the compound, so the x,y rotated by
45 degree will show an EXCHANGE in QTL between orbital dXY and dX2Y2, dZ2 should keep the SAME value
as before, and the charge density will projected to the new orbital direction of dXZ, dYZ. The results of MMTOT=0
coincide with what we analysis, but not for none-zero MMTOT.
I tried the same rotation in TiO2 for different MMTOT,
it shows the same problem. How could we explain this calculation? Is there any error in our rotation?

Below is the QTL results for Ti atom in TiO2 before and after rotation in the two condition of MMTOT=0 and MMTOT=2,
the old local rotation matrix is 
LOCAL ROT MATRIX:  0.7071068 0.7071068 0.0000000
                            -0.7071068 0.7071068 0.0000000
                             0.0000000 0.0000000 1.0000000
and the new one is 
LOCAL ROT MATRIX:  1.0000000 0.0000000 0.0000000
                             0.0000000 1.0000000 0.0000000
                             0.0000000 0.0000000 1.0000000

S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
MMTOT=0
Before
QTL001: 1.0406 2.9865 0.6504 0.0232 0.9942 0.9941 0.9980 0.1061 0.1543 0.0958 0.2028 0.0915
QTL001: 1.0406 2.9865 0.6504 0.0232 0.9942 0.9941 0.9980 0.1061 0.1543 0.0958 0.2028 0.0915
After
QTL001: 2.0813 5.9727 1.3008 0.0465 1.9883 1.9883 1.9961 0.2122 0.1916 0.3085 0.2943 0.2943
QTL001: 1.0407 2.9864 0.6504 0.0233 0.9942 0.9942 0.9981 0.1061 0.0958 0.1543 0.1472 0.1472

MMTOT=2
Before
QTL001: 1.0394 2.9814 0.9011 0.0232 0.9924 0.9924 0.9966 0.1547 0.1968 0.2326 0.1751 0.1418
QTL001: 1.0380 2.9787 0.5225 0.0209 0.9909 0.9915 0.9964 0.0889 0.1270 0.0650 0.1733 0.0685
After
QTL001: 2.0768 5.9613 1.0590 0.0459 1.9842 1.9842 1.9928 0.1834 0.1348 0.2586 0.2411 0.2411
QTL001: 1.0383 2.9812 0.5307 0.0234 0.9923 0.9923 0.9967 0.0900 0.0683 0.1274 0.1225 0.1225

Thank you in advance,
Xueli Wang
 		 	   		  
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