[Wien] antiferromagnetic problem

[pankaj srivastava]

Respected Peter Blaha Sir,

Can you solve my problem about the anti ferromagnetic Cr2S3. Since Cr2S3 is a semiconductor but after calculation band showing metallic .i have already change fliping of electron in Cr2S3.inst. but after many types of variation of flipping of electron  in Cr2S3.inst each times showing metallic.However in the LCAO calculation Cr2S3 shows semiconductor.  

My second problem is  "runafm_lapw" command not found in the terminal.
i am using for scf calculation is runsp_lapw .

i am showing struct file of Cr2S3.

Cr2S3                                                                          
R   LATTICE,NONEQUIV.ATOMS:  4148_R-3                                          
MODE OF CALC=RELA unit=ang                                                     
 11.136538 11.136538 31.333561 90.000000 90.000000120.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 4
Cr1        NPT=  781  R0=0.00005000 RMT=    2.3900   Z: 24.0                   
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= 1          ISPLIT= 4
Cr2        NPT=  781  R0=0.00005000 RMT=    2.3900   Z: 24.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.32900000 Y=0.32900000 Z=0.32900000
          MULT= 2          ISPLIT= 4
      -3: X=0.67100000 Y=0.67100000 Z=0.67100000
Cr3        NPT=  781  R0=0.00005000 RMT=    2.3900   Z: 24.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.35199999 Y=0.98500000 Z=0.24950000
          MULT= 6          ISPLIT= 8
      -4: X=0.64800001 Y=0.01500000 Z=0.75050000
      -4: X=0.98500000 Y=0.24950000 Z=0.35199999
      -4: X=0.01500000 Y=0.75050000 Z=0.64800001
      -4: X=0.24950000 Y=0.35199999 Z=0.98500000
      -4: X=0.75050000 Y=0.64800001 Z=0.01500000
S 4        NPT=  781  R0=0.00010000 RMT=    1.8200   Z: 16.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   6      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       1
 0 0-1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
       2
 0-1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
       3
 0 1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
       4
 0 0 1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
       5
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       6



Pankaj Srivastava
Research Scholar
Deptt. of Physics
Feroze Gandhi College
Rae Bareli-229001
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