Sent: Wednesday, June 3, 2020 9:55 PM
To: wien@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
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
---
> *From:* Wien
> on behalf of Arvind Kumar
>
> *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 t
file)?
*From:* Wien on behalf of
Arvind Kumar
*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
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
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
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