[Wien] supercell Error reading file:

[Ravindran Ponniah]

Hello,

	I am trying to use the supercell program for constructing a
supercell (P from CXZ). I am getting the following error message when
I use the struct file obtained from sgroup program. Do you know why the
struct file generated from sgroup is incompatible with supercell?

##
cerius/mn/cerius/work2/ravi/vasp/vid/Cr3O8/A2.m/a2/tmp> x supercell
 Program generates supercell from a WIEN struct file.

 Filename of struct file:
t.struct

 Number of cells in x direction:
1
 Number of cells in y direction:
1
 Number of cells in z direction:
1

 Current structure has lattice type CXZ
 Target lattice type will be P

 Add vacuum in x-direction for surface-slab [bohr]:
0
 Add vacuum in y-direction for surface-slab [bohr]:
0
 Add vacuum in z-direction for surface slab [bohr]:
0

 Fatal Error occured:
 Error reading file: t.struct
 Program terminated.
###

For reference I am enclosing herewith the struct which giving "Error
reading file:".


Best regards
Ravi

-------------- next part --------------
Li4Cr12O32 Cmcm(mono) A=5.504 B=8.289 C=                                        

CXZ LATTICE,NONEQUIV.ATOMS:  5 12 C2/m
MODE OF CALC=RELA unit=ang                                                      

 18.229695 14.873092 10.491177 90.000000 90.000000141.170475
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Cr1         NPT=  781  R0=0.00010000 RMT=    2.0000   Z:    
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.24470427 Y=0.12361442 Z=0.50000000
          MULT= 2          ISPLIT= 8
       2: X=0.75529573 Y=0.87638558 Z=0.50000000
Cr2         NPT=  781  R0=0.00010000 RMT=    2.0000   Z:    
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   3: X=0.47687725 Y=0.22261855 Z=0.50000000
          MULT= 2          ISPLIT= 8
       3: X=0.52312275 Y=0.77738145 Z=0.50000000
O 1         NPT=  781  R0=0.00010000 RMT=    2.0000   Z:    
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   4: X=0.22094949 Y=0.21989413 Z=0.75734429
          MULT= 4          ISPLIT= 8
       4: X=0.77905051 Y=0.78010587 Z=0.75734429
       4: X=0.77905051 Y=0.78010587 Z=0.24265571
       4: X=0.22094949 Y=0.21989413 Z=0.24265571
O 2         NPT=  781  R0=0.00010000 RMT=    2.0000   Z:    
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   5: X=0.04082642 Y=0.80202927 Z=0.50000000
          MULT= 2          ISPLIT= 8
       5: X=0.95917358 Y=0.19797073 Z=0.50000000
O 3         NPT=  781  R0=0.00010000 RMT=    2.0000   Z:    
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 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       1
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0 1 0.0000000
       2
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       3
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0-1 0.0000000
       4