Add the vacuum for the molecule form using Quantum Espresso code?

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Is there an English Translation of the Carl Moller text: ZUR VERGLEICHENDEN ANATOMIE DER SILURIDEN?

I recently came across an anatomy text by Carl Moller that was published in 1915 but it is in German or Dutch neither of which I can understand. I would like to know if there is an English...

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What publications should I target as a psychology masters student in the UK?

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I have two problems: 1) the enzyme is not immobilizing efficiently into the MOF material.. 2) the MOF itself has peak on 400nm by using p-NPA test.?

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20 July 2024 1,440 3 View

What analysis to use for an dependent variable with repeated measures and a independent variable only measured once?

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17 July 2024 8,682 3 View

I need to know the required time for VDF heating with water for 50-80°C for PVDF Polymerization in ?

i need to know the required time

15 July 2024 4,796 2 View

What analyzes do you use to compare biodiversity in a square, at two different times?

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Which software use to i make this graph quickly and also make more dimensions of this graph( i mean adding vertices or lines in this graph)?

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Authorship for data analysis?

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How to converge PEMFC in Ansys Fluent?

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How to determine the quantity/amount of secondary phase based only on peak intensity?

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26 June 2024 5,049 5 View

How to define an anisotropic material with asymmetric elastic compliance/stiffness matrix in ANSYS APDL?

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Request Python code?

Request Python code from this article : Gender equity of authorship in pulmonary medicine over the past decade. THANKS!

08 August 2024 6,242 2 View

Why does everyone use vs code?

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Is an invitation to join the editorial board of Clinical Cardiology Updates a scam?

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How can i do multivariate Time Series forecast using MLP, ANFIS and LSTM?

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How to use Density Functional Theory to calculate carrier mobilities of solid system?

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Can anyone please provide me the full text article of this clinical Trial?

Roflumilast Cream Improves Signs and Symptoms of Plaque Psor...

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What is your major research area?

My major research area is clinical research and basic research of thyroid and parathyroid.

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All math can be explained by iterator of code?

all math can be traversed by code? all math can be translate to code?

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Merve Özcan

Erman Salih Istifli

Youssef Chlikhy

If you are performing calculations on a molecule then it is only normal to have a vacuum in all directions not just in one to avoid self-interaction

Youssef Chlikhy many thanks for your answer. I think to choose ibrav=1 for molecule (for cubic symmetry). Thus, celldm(1) is only unique parameter because of cubic symmetry. Therefore celldm(1) refers vacuum value.

Thanks, best