[Wien] Electron density plot

[翠玉 耿]

Dear all:

I have trouble in plotting bulk Ni3Al electron density, I can¡¯t get the figure in the reference PRB 59(891)1999 or PRB 52(14421)1995. Maybe I misunderstand the concept bonding-charge density, in the two references the bonding charge density is defined as the difference between the total charge density in the solid and the superpositions of neutral atomic charge densities placed at atomic sites. What I do is: 

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

 

1) Please tell me if I misunderstand the concept bonding-charge density. Is it not (*.clmval-*.sigma )?

2) At the bottom of their figures there is always Contours start from 8.0 10-4e/(a.u.)3, and increase successively by a factor of root 2. Can you tell me what this meaning is? 

3) in the reference PRB 59(891)1999 part ¢ò(model and computation), it is said that Energy cutoffs of 13 and 100 Ry are employed for the plane wave basis and star functions to describe the wave functions, charge density, and potential in the interstitial region, respectively. Energy cutoff of 13 Ry I think is Kmax2, but what is Energy cutoff of 100 Ry?







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