Are the lattice constants okay?
The webpage https://materialsproject.org/materials/mp-352/ has:
a = 5.142 Å, b = 5.195 Å, c = 5.326 Å (or a = 9.716976 bohr, b =
9.817131 bohr, c = 10.064685 bohr)
In your struct file below, I see:
a = 0.523454 bohr, b = 0.648176 bohr, c = 0.633059 bohr
About struct file always being in bohr:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01967.html
On 6/3/2020 5:19 AM, Tran, Fabien wrote:
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-boun...@zeus.theochem.tuwien.ac.at> on behalf of
Arvind Kumar <arvindku...@arsd.du.ac.in>
*Sent:* Wednesday, June 3, 2020 12:52 PM
*To:* wien@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
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
