[Wien] Reagarding StructGen in Wien2K19.1

[Gavin Abo]

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-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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