[Wien] FW: Suggestions on min_lapw

[Ghosh SUDDHASATTWA]

Dear Dr. Marks, 
Please see the attached file 
test
P   LATTICE,NONEQUIV.ATOMS:  6 10 P2/m
MODE OF CALC=RELA unit=bohr
 19.017070 19.017070  5.836986 90.000000 90.000000120.000000
ATOM  -1: X=0.00000000 Y=0.25000000 Z=0.50000000
          MULT= 2          ISPLIT= 8
      -1: X=0.00000000 Y=0.75000000 Z=0.50000000
Zr1        NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 40.0
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=0.25000000 Z=0.50000000
          MULT= 2          ISPLIT= 8
      -2: X=0.50000000 Y=0.75000000 Z=0.50000000
Zr2        NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 40.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.33333000 Y=0.91667000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -3: X=0.66667000 Y=0.08333000 Z=0.00000000
Zr3        NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 40.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.83333000 Y=0.91667000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -4: X=0.16667000 Y=0.08333000 Z=0.00000000
Zr4        NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 40.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.33333000 Y=0.41667000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -5: X=0.66667000 Y=0.58333000 Z=0.00000000
U 1        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 92.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.83333000 Y=0.41667000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -6: X=0.16667000 Y=0.58333000 Z=0.00000000
Pu1        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 94.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   4      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       1
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
       2
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       3
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
       4

The struct file has been volume optimized and the relaxed lattice parameters
are shown...


Can you please suggest Sir,

Regards 
Suddhasattwa