I want to enforce periodic boundary condition in quantum espresso. What changes do I have make in input file?
QE always uses 3D periodic boundary conditions.
I am doing interaction of aromatic compounds on iron surface to calculate energy of adsorption. Will there be any change if I add assume_isolated = '2D' to input file.
I was performing estimation of Total Soluble Sugar content in bacterial cultures by Anthrone method. Out of 9 samples, only one sample showed positive reading while others had a negative reading...
22 July 2024 9,576 4 View
I was reading papers on plant secondary metabolites and their applications and many of the papers/books I read, have the point that plant-based medicines which are the result of application of...
08 July 2024 9,935 10 View
(Transfection with two plasmids has worked for this cell line. pRL-TK(Renilla) is not getting transfected).
16 June 2024 6,687 2 View
Generally, the chemical substitution should adjust the Fermi level, and the computed TSS indeed suggests that the Fermi pocket for the three samples different, so why are the frequencies extracted...
17 May 2024 1,897 1 View
The sample nature is thin film
17 May 2024 8,459 0 View
I want to define T shape gate I added material air in free space , But it is showing boundry condition not defined electrode num=3 name=gate mat=gold x.min=2.6 x.max=3.5 y.min=0.03...
13 May 2024 3,059 0 View
Generally for bacterial DNA isolation we use a fresh culture of 2-5 days old. But if we use an older culture say 10-15 days old will it have any impact on the DNA content and the DNA isolation...
13 May 2024 3,061 11 View
I want to define T shape gate I added material air in free space , But it is showing boundry condition not defined electrode num=3 name=gate mat=gold x.min=2.6 x.max=3.5 y.min=0...
13 May 2024 5,026 0 View
it would be helpful if you provide the reference to your answer
11 May 2024 5,989 4 View
I'm isolating bacterial from soil on Nutrient Agar media but after 4-5 days I see fungal growth start in the plates. I read about use of Nystatin to prevent fungal growth. How much quantity or...
21 April 2024 6,039 5 View
What should be the equation for halfway bounce back boundary condition for flow field with forcing term?
08 August 2024 7,938 1 View
I am trying to simulate vehicular loading on an orthotopic steel deck bridge section in ABAQUS software. The red arrow mark in the attached figure indicates the direction in which the vehicle will...
08 August 2024 719 0 View
The paper in question is "Interpolation of Nitrogen Fertilizer Use in Canada from Fertilizer Use Surveys". This paper was very recently published by Agronomy (MDPI). Agronomy has, in the last day...
07 August 2024 9,934 3 View
Program: g_mmpbsa, version 2024.1 Source file: extrn_apbs.cxx (line 152) Fatal error: Failed to execute command: $APBS pybYcUWA.in --output-file=pybYcUW.out
07 August 2024 6,066 0 View
The first pdf file I uploaded had an error. So I uploaded an updated, corrected pdf of that paper with a different pdf name. I dpon't want the old copy to be download or read.
07 August 2024 9,508 1 View
Dear QE-users, In the method where full MS positive mode and PRM mode are used, we always get an incorrect auxiliary gas reading (41 instead of 25). This only happens in this method; other...
06 August 2024 4,953 0 View
Hello, everyone. I have tried to determine carrier motilities of some materials, by Density Functional Theory, using Quantum ESPRESSO. There are a few methods to do it, like a package called...
04 August 2024 8,894 1 View
Dear Researchers Kindly share JCPDS 65-7246 file Thanks in advance
04 August 2024 5,613 1 View
Hi everyone I need a file with a dirty and clean potato image
04 August 2024 7,199 4 View
How to change the displayed full article text to its corrected version? In the file on the page of the journal where I published the article, there was an error in the text, the table is...
30 July 2024 3,229 2 View