[Wien] Electron Density of HoAl2

hosiyar moond hosiyar_nit at yahoo.com
Mon Aug 22 11:26:06 CEST 2011


Dear Wien2k users
I am trying to perform the electron density calculation of HoAl2 with LSDA. I got the convergence with structure file, but not success to plot the electron density.
Structure file of HoAl2

HoAl2                                                                         


F   LATTICE,NONEQUIV.ATOMS:  2227_Fd-3m                                        

MODE OF CALC=RELA unit=ang                                                    


 14.770105 14.770105 14.770105 90.000000
90.000000 90.000000                   

ATOM   1: X=0.12500000 Y=0.12500000
Z=0.12500000

          MULT= 2          ISPLIT= 2

       1: X=0.87500000 Y=0.87500000 Z=0.87500000

Ho         NPT=  781 
R0=0.00001000 RMT=    2.5000   Z: 67.0                   

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000

                     0.0000000 1.0000000
0.0000000

                     0.0000000 0.0000000
1.0000000

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

          MULT= 4          ISPLIT= 4

      -2: X=0.50000000 Y=0.75000000
Z=0.75000000

      -2: X=0.75000000 Y=0.75000000
Z=0.50000000

      -2: X=0.75000000 Y=0.50000000
Z=0.75000000

Al         NPT=  781 
R0=0.00010000 RMT=    2.5000   Z: 13.0                   

LOCAL ROT MATRIX:    0.4082483-0.7071068
0.5773503

                     0.4082483 0.7071068
0.5773503

                    -0.8164966 0.0000000
0.5773503

  48     
NUMBER OF SYMMETRY OPERATIONS

Give me some suggestions, what I need to do for this.
Hosiyar Singh Mund (09468905220)Compton Profile LabResearch ScholarDept. of PhysicsUniversity College of ScienceML Sukhadia University, Udaipur 
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