[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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