[Wien] Help me please

[管鹏飞]

Dear Users,
I have some questions:


** 1. How to get the Electron density differences from Wien2K.
For example, GaN with hexagonal structure,
*.struct file:
*GaN-1.23
H   LATTICE,NONEQUIV.ATOMS:  2 194 P63/mmc
MODE OF CALC=RELA
6.630000  6.630000  8.154900 90.000000 90.000000120.000000 *
*ATOM  -1: X=0.33333333 Y=0.66666667 Z=0.75000000
          MULT= 2          ISPLIT= 4
           -1: X=0.66666667 Y=0.33333333 Z=0.25000000
N          NPT=  781  R0=0.00002000 RMT=    1.5000    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=0.66666667 Z=0.25000000
          MULT= 2          ISPLIT= 4
           -2: X=0.66666667 Y=0.33333333 Z=0.75000000
Ga         NPT=  781  R0=0.00002000 RMT=    1.9000   Z: 39.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000*
*  24      NUMBER OF SYMMETRY OPERATIONS*
               *.in5 file:
                *0 0 0 4
                     4 8 0 4
                     0 0 8 4
                     6 6 6
                    100 100
                    DIFF SUB
                    ANG VAL NODEBUG
                    ORTHO
*But I get the electron density difference all be plus; I think I should
subtract the total electron densities of the N and Ga atoms from the bulk,
but how can I do?

2. If I want to plot the electron density distributions in several energy
regions, such as: (1)-16 ~ -15ev, (2) -2 ~ -1ev with respect to EF, which
input file should be changed?

3. If I want to get the Cohesive Energy of this crystal, I should calculate
the total Energy of the bulk GaN, the free Ga and N atom, then Ecoh = - Ebulk+ E
Ga + EN OR need + Ecorrect? and how to do it?
For the binding energy of the N2 dimer, I had found some suggestions in the
list, but I still don't know how to set the *.struct file about N2, isn't
like the follow:
N-N length is set as 2.08 Bohr! Then
RMT=???
*P   LATTICE,NONEQUIV.ATOMS:  2
MODE OF CALC=RELA
 30.000000 30.000000 41.600000 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.02500000
          MULT= 1          ISPLIT= 4
N 1        NPT=  781  R0= 0.00002000 RMT=    ?????   Z:  7.0
ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.97500000
          MULT= 1          ISPLIT= 4
N 2        NPT=  781  R0=0.00002000 RMT=    ?????   Z:  7.0
*If the RMT too less, it will be error in lstart!
Also I know should set k point to be 1.
4. Can someone give me *.klist files template or the high symmetry piont's
coordinates of this hexagonal structure and wurize structure  use for
bandstruct calculation?

 thanks a lot!



yours,


     Guan
Pengfei
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