Earlier this year it was discussed on this list that relativistic qtl-decomposition does not work as designed: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15958.html. In particular, with more than one relativistic atom only the first one was decomposed properly.

I've probably run into the same bug, but, seemingly, in a different disguise. I am doing a MoSe2-WSe2 bilayer (the struct file attached). I need to find out the characters at the lowest unoccupied states at the K point (n,n,3n in the klist). Using qsplit = -1 or 0, I get a qtl file with reasonable numbers for the total Mo character: 0.72912 and 0.72158, respectively (the rest residing in the interstitial), and the j-decomposition also makes sense. However, if I use qsplit=-2,1,2 or 4 I am getting the same result for the lowest band (correctly), and 99% in the interstitial for the next band. Any suggestions?


Thanks!

P.S. The same behavior whether I run lapw2 -qtl or run qtl.
Title                                                                          
H   LATTICE,NONEQUIV.ATOMS:  6 156 P3m1                                        
             RELA                                                              
  6.202650  6.202650 37.807200 90.000000 90.000000120.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
Mo1        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 42.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.33333334 Y=0.66666666 Z=0.31976765
          MULT= 1          ISPLIT= 4
W 1        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 74.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.23573957
          MULT= 1          ISPLIT= 4
Se1        NPT=  781  R0=0.00005000 RMT=    2.2300   Z: 34.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.00000000 Y=0.00000000 Z=0.40377998
          MULT= 1          ISPLIT= 4
Se2        NPT=  781  R0=0.00005000 RMT=    2.2300   Z: 34.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.33333334 Y=0.66666666 Z=0.91634476
          MULT= 1          ISPLIT= 4
Se3        NPT=  781  R0=0.00005000 RMT=    2.2300   Z: 34.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.33333334 Y=0.66666666 Z=0.08365067
          MULT= 1          ISPLIT= 4
Se4        NPT=  781  R0=0.00005000 RMT=    2.2300   Z: 34.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   6      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       1
 0-1 0 0.00000000
 1-1 0 0.00000000
 0 0 1 0.00000000
       2
-1 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
       3
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
       4
-1 1 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       5
 1 0 0 0.00000000
 1-1 0 0.00000000
 0 0 1 0.00000000
       6
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to