[Wien] Reagarding StructGen in Wien2K19.1

[Laurence Marks]

I think Gavin has at least 99% of the problem -- the lattice parameters are
really, really wrong.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Wed, Jun 3, 2020, 07:06 Gavin Abo <gsabo at crimson.ua.edu> wrote:

> Are the lattice constants okay?
>
>
> The webpage https://materialsproject.org/materials/mp-352/
> <https://urldefense.com/v3/__https://materialsproject.org/materials/mp-352/__;!!Dq0X2DkFhyF93HkjWTBQKhk!BasxmqHidj-utv4APwMn45yGG6l5VW7qvta6ohJENISg3mQ6dCU-sujsT5x0Tu6RvycNMg$>
> has:
>
>
> a = 5.142 Å, b = 5.195 Å, c = 5.326 Å (or a = 9.716976 bohr, b = 9.817131
> bohr, c = 10.064685 bohr)
>
>
> In your struct file below, I see:
>
>
> a = 0.523454 bohr, b = 0.648176 bohr, c = 0.633059 bohr
>
>
> About struct file always being in bohr:
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01967.html
> <https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01967.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BasxmqHidj-utv4APwMn45yGG6l5VW7qvta6ohJENISg3mQ6dCU-sujsT5x0Tu7Ak3l1BQ$>
>
>
> 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>
> <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Arvind Kumar
> <arvindkumar at arsd.du.ac.in> <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
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BasxmqHidj-utv4APwMn45yGG6l5VW7qvta6ohJENISg3mQ6dCU-sujsT5x0Tu57Ci2SQA$
> SEARCH the MAILING-LIST at:
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BasxmqHidj-utv4APwMn45yGG6l5VW7qvta6ohJENISg3mQ6dCU-sujsT5x0Tu5ENZo_ig$
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200603/b95b091a/attachment.html>