[Wien] Error in nn and CORE electrons leak out

[Jifeng Sun]

Dear Wien2K users,

I am fairly new to Wien2k and recently I was trying to set up a calculation of Ba3Sm2O5Cl2.
Here is the .struct file:

Ba3Sm2O5Cl2_test
P   LATTICE,NONEQUIV.ATOMS:  6128_P4/mnc
MODE OF CALC=RELA unit=ang
  8.473535  8.473535 47.453876 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 2
ATOM  -1:X= 0.50000000 Y=0.50000000 Z=0.50000000
Ba         NPT=  781  R0=0.00001000 RMT=    2.4300   Z: 56.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.16473000
          MULT= 4          ISPLIT= 2
ATOM  -2:X= 0.00000000 Y=0.00000000 Z=0.83527000
ATOM  -2:X= 0.50000000 Y=0.50000000 Z=0.66473000
ATOM  -2:X= 0.50000000 Y=0.50000000 Z=0.33527000
Ba         NPT=  781  R0=0.00001000 RMT=    2.4300   Z: 56.0
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=0.58524000
          MULT= 4          ISPLIT= 2
ATOM  -3:X= 0.00000000 Y=0.00000000 Z=0.41476000
ATOM  -3:X= 0.50000000 Y=0.50000000 Z=0.08524000
ATOM  -3:X= 0.50000000 Y=0.50000000 Z=0.91476000
Sm         NPT=  781  R0=0.00001000 RMT=    2.0700   Z: 62.0
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=0.70630000
          MULT= 4          ISPLIT= 2
ATOM  -4:X= 0.00000000 Y=0.00000000 Z=0.29370000
ATOM  -4:X= 0.50000000 Y=0.50000000 Z=0.20630000
ATOM  -4:X= 0.50000000 Y=0.50000000 Z=0.79370000
Cl         NPT=  781  R0=0.00010000 RMT=    2.5000   Z: 17.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.00000000 Y=0.50000000 Z=0.10220000
          MULT= 8          ISPLIT= 8
ATOM  -5:X= 0.00000000 Y=0.50000000 Z=0.89780000
ATOM  -5:X= 0.50000000 Y=0.00000000 Z=0.10220000
ATOM  -5:X= 0.50000000 Y=0.00000000 Z=0.89780000
ATOM  -5:X= 0.50000000 Y=0.00000000 Z=0.60220000
ATOM  -5:X= 0.50000000 Y=0.00000000 Z=0.39780000
ATOM  -5:X= 0.00000000 Y=0.50000000 Z=0.60220000
ATOM  -5:X= 0.00000000 Y=0.50000000 Z=0.39780000
O          NPT=  781  R0=0.00010000 RMT=    0.5600   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.93000000 Y=0.93000000 Z=0.50000000
          MULT= 8          ISPLIT= 8
ATOM  -6:X= 0.07000000 Y=0.07000000 Z=0.50000000
ATOM  -6:X= 0.07000000 Y=0.93000000 Z=0.50000000
ATOM  -6:X= 0.93000000 Y=0.07000000 Z=0.50000000
ATOM  -6:X= 0.57000000 Y=0.43000000 Z=0.00000000
ATOM  -6:X= 0.43000000 Y=0.57000000 Z=0.00000000
ATOM  -6:X= 0.57000000 Y=0.57000000 Z=0.00000000
ATOM  -6:X= 0.43000000 Y=0.43000000 Z=0.00000000
O          NPT=  781  R0=0.00010000 RMT=    0.5600   Z:  8.0
LOCAL ROT MATRIX:    0.0000000-0.7071068 0.7071068
                     0.0000000 0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
  16      NUMBER OF SYMMETRY OPERATIONS

The problem is when I used the default RMT value for oxygen, I would have core electrons 
leak out. However, when I tried to increase the RMT values and if the value is larger than 
0.6, I would have an error in nn: (also tried to lower the separation energy, didn't work)

ERROR !!!!!!!!!!!!!!!
 RMT(  6)=0.60000 AND RMT(  6)=0.60000
 SUMS TO 1.20000 GT NNN-DIST= 1.18629
NN ENDS

I am thinking that it is because the four oxygen atoms (Atom: -6) are so close to each other. 
But how to deal with this? Thanks!

Cheers,
Jifeng

--
Jifeng Sun

Graduate Research Assistant
National High Magnetic Field Laboratory
Condensed Matter Science
Chemical & Biomedical Engineering 
FAMU-FSU College of Engineering
Florida State University
sun at magnet.fsu.edu