[QE-developers] How do I post a question to the Users Forum?
Higuchi Toshiharu
toshihigu at r7.dion.ne.jp
Tue Sep 17 16:10:11 CEST 2024
Dear Quantum Espresso Developers,
My name is Toshiharu Higuchi. I am a beginner of Quantum-Espresso.
I would like to study and discuss on “The QE Users Forum”.
I have tried the following process.
However, my question did not post on “The users Archives”.
Could you please show me how to post correctly?
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users -- Quantum ESPRESSO users Forum
(https://lists.quantum-espresso.org/mailman/listinfo/users)
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[1] Subscribing to users
Your email address: toshihigu at r7.dion.ne.jp
Your name (optional): Toshiharu Higuchi
Pick a password: Sedhigu1#
Reenter password to confirm: Sedhigu1#
Which language do you prefer to display your messages? English (USA)
Would you like to receive list mail batched in a daily digest? No
[2] I send e-mail to 'users at lists.quantum-espresso.org'
Title: A question about the orbital of a hydrogen atom.
Question:
My name is Toshiharu Higuchi. I am a beginner with Quantum-Espresso. This is
a question about the orbital of a hydrogen atom. I calculated the orbital of
a hydrogen atom using Quantum-Espresso. The orbitals of the hydrogen atom
have already been analytically solved. These orbitals are (1) s-orbital is
a spherically symmetric orbital, (2) p-orbitals have two lobes with a node
located at the nucleus, and (3) d-orbitals have two types of orbitals, one
kind of orbitals consist of a cloverleaf shape, with four electron-dense
lobes, and another type of orbital has two lobes oriented in the z-axis with
a donut-shaped ring in the x-y plane.
However, the orbitals obtained with Quantum-Espresso (assuming the ILDOS
pattern as the orbital) were all spherically symmetric orbitals from the
first orbital to the tenth orbital. I was not able to obtain a pattern with
a shape like p-orbital or d-orbital.
Could someone tell me why the orbital turned out like this?
By the way, the input data is as follows.
・・・・・・・・・・
・・・・・・・・・・
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Higuchi Toshiharu
Yokohama, Japan
E-Mail: toshihigu at r7.dion.ne.jp
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