[Wien] electron density

[vandao at urisan.tche.br]

Dear users, I am trying to plot the electron density . There appears
no error, the problem is that when I try to plot this figure appears: That
in my opinion not correct. Could anyone help me?






I'm not sending more information because I can not exceed the limit of 40
KB for the list of users.

.
I'm calculating Fe (BCC), using spin polarization, with the following
parameters:
Teste_Fe.scf1up
  ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Fe1
:e__0001: OVERALL ENERGY PARAMETER IS    0.4637
          OVERALL BASIS SET ON ATOM IS LAPW
:E1_0001: E( 1)=    0.4637
             APW+lo
:E1_0001: E( 1)=   -3.3430   E(BOTTOM)=   -1.441   E(TOP)=   -3.245
             LOCAL ORBITAL
:E2_0001: E( 2)=    0.4787   E(BOTTOM)=   -1.114   E(TOP)=    0.844
             APW+lo
:E0_0001: E( 0)=    0.4637
             APW+lo

       K=   0.05000   0.05000   0.05000            1
:RKM  : MATRIX SIZE   57LOs:  12  RKM= 6.92  WEIGHT= 8.00  PGR:
       EIGENVALUES ARE:
:EIG00001:      -3.3047412   -3.3044959   -3.3044959    0.0453912   
0.3430601
:EIG00006:       0.3430601    0.6376269    0.6388090    0.6388090   
2.0821810
:EIG00011:       2.0821810    2.1033242
       ********************************************************

:KPT   :      NUMBER OF K-POINTS:    35
Teste_Fe.scf2up
:GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5
         Bandranges (emin - emax) and occupancy:
:BAN00001:   1   -3.348668   -3.304741  0.00000000
:BAN00002:   2   -3.342739   -3.300908  0.00000000
:BAN00003:   3   -3.337626   -3.297221  0.00000000
:BAN00004:   4    0.045391    0.370990  1.00000000
:BAN00005:   5    0.342090    0.475720  1.00000000
:BAN00006:   6    0.342090    0.556034  1.00000000
:BAN00007:   7    0.491483    0.746802  0.97581017
:BAN00008:   8    0.541872    0.746802  0.80554304
:BAN00009:   9    0.594813    1.484072  0.31928968
:BAN00010:  10    1.068035    2.082181  0.00000000
:BAN00011:  11    1.587243    2.351471  0.00000000
:BAN00012:  12    1.622826    2.451603  0.00000000
:BAN00013:  13    2.063788    2.474395  0.00000000
:BAN00014:  14    2.063788    2.487245  0.00000000
        Energy to separate low and high energystates:   -0.00461


:NOE  : NUMBER OF ELECTRONS          =  14.000

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.66418




:POS001: ATOM    1 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1 
ZZ= 26.000  Fe1

       LMMAX  5
       LM=   0 0  4 0  4 4  6 0  6 4

:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     4.414750
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,      D-EG,D-T2G
:QTL001: 0.1752 0.1338 4.0882 0.0126 0.0000 0.0000 0.0000 1.4849 2.6034
0.0000 0.0000 0.0000
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
:EPL001:  0.0000 10.0000    0.0000 10.0000    0.0000 10.0000    0.0000
10.0000
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
:EPH001:  0.1752  0.3249    0.1338  0.4296    4.0882  0.4902    0.0126 
0.5013

:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =       5.100643

:SUM  : SUM OF EIGENVALUES =           2.389050220



   QTL-B VALUE .EQ.    3.19186   in Band of energy    0.96171   ATOM=    1
  L=  2
    Most likely no ghostbands, but adjust Energy-parameters for this ATOM
and L


:WARN : QTL-B value eq.   3.19 in Band of energy   0.96171  ATOM=    1  L=  2
:WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new switch)
Teste_Fe.inst
Fe
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,2.5  N
3,-3,0.0  N
4,-1,1.0  N
4,-1,0.5  N
****
****         END of input (instgen_lapw)
Teste_Fe.in5
-1 -1 0 4                     # x, y, z, divisor    of origin
-1  3 0 4                     # x, y, z, divisor    of x-end
 3 -1 0 4                     # x, y, z, divisor    of y-end
3 2 3                       # number of shells
100 100        # number of points in x and y dir, (ratio close to lenght
ratio
RHO                         #   RHO|DIFF|OVER; ADD|SUB or blank
ANG VAL NODEBUG             #   ANG|ATU; VAL|TOT; DEBUG|NODEBUG
ORTHO                       # optional: ORHO|NONORTHO plotting directions