[Wien] Error in nn and CORE electrons leak out

[Hong Jiang]

Hi,
It is very likely that your struct file is problematic. How did you get 
your struct file? If you have the structure in the cif format, try to 
use cif2struct.

Hong

于 2013/7/22 10:33, Jifeng Sun 写道:
> 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
>
> _______________________________________________
> Wien mailing list
> Wien at 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