[Wien] Reagarding StructGen in Wien2K19.1

[Tran, Fabien]

Your struct file is wrong. It corresponds to HfO and not HfO2. This cif file

http://rruff.geo.arizona.edu/AMS/download.php?id=17372.cif&down=cif

?should be your structure. Use the command cif2struct to generate struct file.


________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Arvind Kumar <arvindkumar at arsd.du.ac.in>
Sent: Wednesday, June 3, 2020 9:55 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] Reagarding StructGen in Wien2K19.1

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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