[Wien] problems on boundary between muffin tin and interstitial

[Laurence Marks]

There is no reason for the slope to match -- in general they do not
(see the UG on how APW+lo works). You can use LAPW, but it requires a
larger RKMAX than APW+lo.

The discontinuity in the charge is primarily due to the limited number
of LM's; if you increase these (by hand) to 8 you will find that it
will get smaller (assuming that you don't have another mistake
somewhere else). This rarely has any effect on the energy. There may
also be a weaker, secondary effect (for the B mainly in this case)
because you may not have fully contained the 1s states within the
muffin tin; check case.outputm and look for the lines which give the
core integrals and also look at the :NEC parameter in case.scf. You
might want to make the B muffin tin a little larger than that for N.

On 5/19/09, simon.kurasch at uni-ulm.de <simon.kurasch at uni-ulm.de> wrote:
> Dear Prof. Blaha and all other Wien2k users
>
>  I want to calculate the electrostatic potential of BN.
>  I was making linescans of clmsum and vcoul (different directions
>  always starting from a core position) before and after SCF.
>  In some directions the curves do not match in value nor slope on the
>  boarder of the muffin tin.
>  It seems like the SCF has no influence because the linescans from the
>  starting density already showed jumps on the boarder.
>
>  I was setting up the struct file using structgen
>     -> H   LATTICE,NONEQUIV.ATOMS:  2187_P-6m2
>  I used gga -6Ry and performed non spin polarized and spin polarized
>  calculations.
>
>  I varied separation energy, rmts, rkmax, gmax and readjusted
>  linearization energies but could not solve the problem.
>  Adding or removing local orbitals had a strong influence but I don't
>  have any experience in doing that. I just did that by try and error.
>
>  For testing I changed the struct file to CXZ LATTICE,NONEQUIV.ATOMS:
>  2 but had similar problems.
>
>  I hope anyone can give me a hint what I'm making wrong.
>
>  yours sincerely
>  Simon Kurasch
>
>
>
>  First I started with this struct file:
>  Boron Nitride
>  H   LATTICE,NONEQUIV.ATOMS:  2187_P-6m2
>  MODE OF CALC=RELA unit=ang
>    4.667625  4.667625 18.897269 90.000000 90.000000120.000000
>  ATOM  -1: X=0.66666666 Y=0.33333333 Z=0.50000000
>            MULT= 1          ISPLIT= 4
>  B 1        NPT=  781  R0=0.00010000 RMT=    1.3400   Z:  5.0
>  LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>  ATOM  -2: X=0.33333333 Y=0.66666666 Z=0.50000000
>            MULT= 1          ISPLIT= 4
>  N 1        NPT=  781  R0=0.00010000 RMT=    1.3400   Z:  7.0
>  LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>    12      NUMBER OF SYMMETRY OPERATIONS
>
>  Later I changed to this one:
>  Title
>  CXZ LATTICE,NONEQUIV.ATOMS:  2
>  MODE OF CALC=RELA unit=bohr
>    8.085213 20.406413  4.668000 90.000000 90.000000112.181683
>  ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>            MULT= 1          ISPLIT= 8
>  N 1        NPT=  781  R0=0.00010000 RMT=    1.3400   Z:  7.0
>  LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>  ATOM  -2: X=0.33333333 Y=0.00000000 Z=0.00000000
>            MULT= 1          ISPLIT= 8
>  B 1        NPT=  781  R0=0.00050000 RMT=    1.3400   Z:  5.0
>  LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>     2      NUMBER OF SYMMETRY OPERATIONS
>   1 0 0 0.00000000
>   0 1 0 0.00000000
>   0 0 1 0.00000000
>         1
>   1 0 0 0.00000000
>   0 1 0 0.00000000
>   0 0-1 0.00000000
>         2
>
>  default case.in1:
>  WFFIL        (WFPRI, SUPWF)
>    7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>    0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0   -1.16      0.002 CONT 1
>   0    0.30      0.000 CONT 1
>   1    0.30      0.000 CONT 1
>    0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>   0    0.30      0.000 CONT 1
>   1    0.30      0.000 CONT 1
>  K-VECTORS FROM UNIT:4   -9.0       2.0    14   emin/emax/nband
>
>  _______________________________________________
>  Wien mailing list
>  Wien at zeus.theochem.tuwien.ac.at
>  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>


-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering to study the structure of matter.