[Wien] Reagarding StructGen in Wien2K19.1

[Arvind Kumar]

Dear SIr/Madam,
Thanks for valuable information. You are right, these lattice constants are
in Å. I again corrected my struct file. I am generating this from directly
putting the constant in the StructGen option of the Wien2K. I have only
doubt that in the formula of HfO2, there is one Hf and two O. During
StructGen, there are four positions of Hf and four for O. So, this is
correct or not. Because, I get metallic properties from this. In actuality
it is a semiconductor.

HfO2-m

P   LATTICE,NONEQUIV.ATOMS:  2 14_P21/c

MODE OF CALC=RELA unit=ang

  9.854926 10.002324 10.110039 90.000000 99.730000 90.000000

ATOM  -1: X=0.27700000 Y=0.34300000 Z=0.33500000
          MULT= 4          ISPLIT= 8
      -1: X=0.72300000 Y=0.65700000 Z=0.66500000
      -1: X=0.72300000 Y=0.84300000 Z=0.16500000
      -1: X=0.27700000 Y=0.15700000 Z=0.83500000
Hf         NPT=  781  R0=0.00000500 RMT=    1.7000   Z: 72.000

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.44700000 Y=0.75900000 Z=0.48300000
          MULT= 4          ISPLIT= 8
      -2: X=0.55300000 Y=0.24100000 Z=0.51700000
      -2: X=0.55300000 Y=0.25900000 Z=0.01700000
      -2: X=0.44700000 Y=0.74100000 Z=0.98300000
O          NPT=  781  R0=0.00010000 RMT=    1.4600   Z:  8.000

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 0.50000000
 0 0-1 0.50000000
       3
 1 0 0 0.00000000
 0-1 0 0.50000000
 0 0 1 0.50000000
       4

Please suggest me. What type of changes, I have required?


with regards,
Arvind Kumar



-- 
Dr. Arvind Kumar
Assistant Professor
Department of Physics
Atma Ram Sanatan Dharma College
(University of Delhi)
Dhaula Kuan, New Delhi-110021
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