No convergence taking place even after several iterations.
I am trying to relax Ni (111) and Ni (110).
It would be great if anyone can suggest me correction in the input file.
Please find the attachment.
Hello Gururaj Mundkur
Try to change your 3*3*1 kpoints to gamma (K_POINTS gamma) and add few strings to &control card (see examples here - https://github.com/nguyen-group/QE-SSP , visit gr/relax/ folder)
Vadim Sazonov , Thanks.
I am modeling cyclic plasticity with a plane strain condition, a strained controlled test. I am using the von Mises yield criterion and linear isotropic hardening. Using a two-step return mapping...
25 June 2023 8,662 1 View
I am analyzing the influence of geography and river basin on gene-flow of an endemic frog. I am interested in performing dbRDA. I am using an individual based genetic matrix. I understand that we...
11 October 2021 7,883 1 View
I am looking for a comprehensive list of nucleoside analogs, which are approved by FDA and EMA as antivirals. Could somebody point me to a source where can I get it? Or what would be a search...
15 May 2020 371 0 View
I converted my genepop file into BAPS file using CREATE. I have read the manual yet unable to understand how to proceed further. Any recommendations would be helpful.
20 April 2020 6,352 1 View
Suppose the coating antibody (may be against some pathogen affecting chicken, for instance Newcastle disease virus i.e anti-NDV IgG from chicken) used in the sandwich ELISA is raised in chickens,...
12 December 2017 4,028 3 View
Is it possible to determine BDV value of transformer oil with the help of correlation not the experiment value If sio What are the different correlations for calculating theoretical BDV value...
11 July 2017 6,527 0 View
Kindly share the image and working principle of the instrument for the same? a. Shear strain method b. Can I use redwood viscometers? Thank you
25 January 2017 3,622 1 View
We are trying to enumerate Bacillus spores by FCM. Known count of spore suspension is activated at 70 deg for 10 min followed by 45 deg cooling before staining. Counting by microbiological plate...
08 July 2016 7,951 3 View
I have synthesized an oligopeptide of 12 amino acids length, which is an immunodominant region of a larger antigen. I just want to know, if there is any simple protocol to raise polyclonal...
04 April 2016 5,152 5 View
(Why redox peak currents are increasing with positive peak potential shift). I have checked many papers on surfactant modified electrodes by immobilization. In all those papers redox currents are...
16 February 2016 3,430 3 View
I am not able to get good literature and the physics behind how first these grains and grain boundaries arises out of no where when we make a pellet to study its dielectric properties and then how...
07 August 2024 5,177 3 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
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
I am doing a study on nursing students satisfaction on the hospital attachment whether they are satisfied with the clinical attachment or not. I need more research studies on this
03 August 2024 6,985 2 View
I'm trying to calculate the tolerance factors of the hydride perovskite and the value calculated by me and the reported values are contradictory. Need more clarity in using the correct ionic radii...
01 August 2024 2,614 1 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
The entropy measured of molecular graphs plays a crucial rule. The network structures in some cases are very lengthy calculations to handle. Some author avoid to construct table where as most...
30 July 2024 3,126 0 View
I am writing to request a correction regarding the affiliation of one of my co-authors, Donald Ho. Currently, the author's profile incorrectly lists an affiliation with The Hong Kong Polytechnic...
28 July 2024 6,824 0 View
Dear Research Community I would like to invite Elctrical Engineering specialists to solve problems related to Ternary Algebra or tripple sets I have an algorithm that places in relation three...
28 July 2024 5,771 2 View
Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...
27 July 2024 5,748 0 View