[Wien] Reagarding StructGen in Wien2K19.1

[Tran, Fabien]

Hi,


?What is the problem? Is the resulting struct file not the one you expected? How did you generate the struct file (e.g., from cif 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 12:52 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] Reagarding StructGen in Wien2K19.1

Dear Sir,
I am running the Wien2K19.1 version on my laptop. I am trying to generate Monoclinic structure of HfO2 and La2NiMnO6 but facing problems to generate the correct struct file.

Struct file for reference as: {(Space Group 14 (P21/c)]

HfO2-m
P   LATTICE,NONEQUIV.ATOMS:  2 14_P21/c
MODE OF CALC=RELA unit=ang
  0.523454  0.648176  0.633059 90.000000 99.730000 90.000000
ATOM  -1: X=0.27700000 Y=0.04200000 Z=0.33500000
          MULT= 4          ISPLIT= 8
ATOM  -1:X= 0.72300000 Y=0.95800000 Z=0.66500000
ATOM  -1:X= 0.72300000 Y=0.54200000 Z=0.16500000
ATOM  -1:X= 0.27700000 Y=0.45800000 Z=0.83500000
Hf         NPT=  781  R0=0.00000500 RMT=    0.1100   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
ATOM   2:X= 0.55300000 Y=0.24100000 Z=0.51700000
ATOM   2:X= 0.55300000 Y=0.25900000 Z=0.01700000
ATOM   2:X= 0.44700000 Y=0.74100000 Z=0.98300000
O          NPT=  781  R0=0.00010000 RMT=    0.1000   Z:  8.000
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
   0      NUMBER OF SYMMETRY OPERATIONS


Similar problems, I am facing for other monoclinic structures. Please guide me and suggest me, what I have to do to resolve this.



with regards,
Arvind


--
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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