[Wien] Electron density plot

[翠玉 耿]

Dear all:
        I have struggled for bulk Ni3Al electron density plotting for half a month, but unfortunately compared with the references PRB 59(891)1999 or PRB 52(14421)1995, my figure is quite different from that.I don't think what I have done is wrong. I wonder Maybe is there a bug in our wien code?  Any comments are wlcome. I'm eager for your kind help.
my struct file is:

Title                                                                          

P   LATTICE,NONEQUIV.ATOMS:  2                                                 

MODE OF CALC=RELA unit=bohr                                                    

  6.742670  6.742670  6.742670 90.000000 90.000000 90.000000                   

ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000

          MULT= 1          ISPLIT= 2

Al         NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 13.0                   

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=0.50000000 Z=0.50000000

          MULT= 3          ISPLIT=-2

      -2: X=0.50000000 Y=0.00000000 Z=0.50000000

      -2: X=0.50000000 Y=0.50000000 Z=0.00000000

Ni         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 28.0                   

LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000

                     0.0000000 1.0000000 0.0000000

                    -1.0000000 0.0000000 0.0000000

  48      NUMBER OF SYMMETRY OPERATIONS

 

the following is my plotting step:

 

a. Edit file.in2 and set Emin to ¨C1.0 to eliminate semicore states

TOT             (TOT,FOR,QTL,EFG,FERMI)

      -1.0      57.0 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0

TETRA    0.000          (GAUSS,ROOT,TEMP,TETRA,ALL      _eval)

  0 0  4 0  4 4  6 0  6 4

  0 0  2 0  4 0  4 4  6 0  6 4

 14.          GMAX

FILE        FILE/NOFILE  write recprlist

b. X lapw2

c. Edit file.inst put P to the respective orbitals and run lstart

Al 

Ne 2 5

3,-1,1.0  P

3,-1,1.0  P

3, 1,1.0  P

3, 1,0.0  P

Ni 

Ar 3 5

3, 2,2.0  P

3, 2,2.0  P

3,-3,3.0  P

3,-3,1.0  P

4,-1,1.0  P

4,-1,1.0  P

****     End of Input

****     End of Input

d. Edit file.in5 and calcute electron density.

0 0 1 1                     # x, y, z, divisor    of origin   

1 0 1 1                     # x, y, z, divisor    of x-end

0 1 1 1                     # x, y, z, divisor    of y-end

1 1 1                       # number of shells

100 100        # number of points in x and y dir, (ratio close to lenght ratio

DIFF                         #   RHO|DIFF|OVER; ADD|SUB or blank 

ATU VAL NODEBUG             #   ANG|ATU; VAL|TOT; DEBUG|NODEBUG

ORTHO                       # optional: ORHO|NONORTHO plotting directions

 

 




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