Dear All
I got Si structure from wien2k examples and after optimization it is
SILICON

F   LATTICE,NONEQUIV.ATOMS:  1

MODE OF CALC=RELA unit=ang

 10.305626 10.305626 10.305626 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
Si         NPT=  781  R0=0.00010000 RMT= 2.22        Z: 14.0

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  48      NUMBER OF SYMMETRY OPERATIONS

mBJLDA gives band gap of 1.19 eV (perfect).

 Now I apply strain (0.1 %) and structure is

SILICON

F   LATTICE,NONEQUIV.ATOMS:  1

MODE OF CALC=RELA unit=ang

 10.315932 10.300477 10.300477 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
Si         NPT=  781  R0=0.00010000 RMT= 2.22        Z: 14.0

LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
  48      NUMBER OF SYMMETRY OPERATIONS
This time band structure (attached herewith) is very different and Si is
metal.
Kindly guide me whether I am apply strain in right way or not? Band
Structure is

Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.

Attachment: Full page photo123.pdf
Description: Adobe PDF document

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