Dear Mr. Hammad,
Could you please give some(1 or 2) examples to illustrate the difference, or
just paste the format of Avorgado, so that we would be easier to reach the
question?Thanks.
Hsin-Ying Lu
在 2024年2月20日 星期二 上午06:03:43 [GMT+8]， Microsoft.com
team<hammad_ta...@hotmail.com> 寫道：
Dear HusakThanks a lot for your kind reply.However, I need to perform some dft
calculations on isolated molecules and in some examples they introduced the
atomic coordinates in the scf file for isolated molecules, but the coordinates
were different from those produced by avogadro and data base!!!!.I hope to
guide me in building up scf file for isolated molecules.Thanks once again.
On 19 Feb 2024 at 23:20, Husak Michal via users
<users@lists.quantum-espresso.org> wrote:
For solids:
CSD database - organic
ICSD database - inorganic
Rest : molecular modeling as starting point ? Try Avogadro free code before
something more complex ...
Maybe I do not understand the question. Coorinates are experimentaly known only
for solids
becouse only X-ray , neutron or electron diffraction on periodic solid is able
to determine 3D structure ....
Michal Husak
UCT Prague ...
________________________________
From: users <users-boun...@lists.quantum-espresso.org> on behalf of Tarek
Hammad <hammad_ta...@hotmail.com>
Sent: Monday, February 19, 2024 9:11:53 PM
To: Quantum ESPRESSO users Forum
Subject: [SPAM] [QE-users] atomic positions/coordinates for single molecule
Dear all
How can I obtain the atomic coordinates for single molecules??? for
solid state, It is well known for me.
Thanks a lot in advance.
Tarek Hammad.
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country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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