Need this query for research purpose.
Is there any post processing tools by which I can get average value of lattice parameters from cell trajectory? For example: I ran 'vc-cp' (CPMD) in quantum espresso (for Silicon) and Si.cel file...
08 July 2024 9,234 1 View
I have seen during DFT calculation some authors comment that LDA/GGA functional overestimates/underestimates the band gap/lattice constant of some materials. Before going to the main calculation,...
25 June 2024 3,412 9 View
I am trying to find out temperature dependent lattice constant (Silicon) using CPMD (NPT ensemble). If I want the lattice parameters at 300 K, should I set temp 300 K in both &cell and...
07 June 2024 4,586 0 View
Would anyone please guide me stepwise how can I find lattice parameters of a material, for example: Si, GaAs, at a finite temperature using Car-Parrinello Molecular Dynamics (CPMD)? Thank you
02 June 2024 4,371 4 View
Hi, Here is the CONTROL file of ShengBTE. ********************* &allocations nelements=2, natoms=2, ngrid(:)=12 12 12 &end &crystal...
26 May 2024 2,736 0 View
Hi, Attached here is the CIF file of CaCO3. I have opened it using Vesta and get the following data: %%%%%%%%%%% Title C Ca O3 Lattice type C Space group name Custom Space...
14 May 2024 6,590 5 View
Hi, Attached here is the CIF file of CeO2. One of the paper mentioned that they have used 192 CeO2 atoms constructed by 4*4*4 primitive cells. To generate the coordinates, I have opened it...
12 May 2024 7,939 5 View
I want to calculate the mean square displacement of GaAs using CPMD. From the mean square displacement, I want to extract the configuration of atoms (e.g atomic position of Ga and As). Could...
08 January 2024 5,187 1 View
0 I have modeled a graphene-vacuum-graphene system. Here two graphene sheets connected by L-J potential through vacuum gap (Phonon transfer through vacuum). I have simulated it considering 0.2 to...
14 October 2023 8,903 1 View
I know how to calculate dielectric function using Quantum Espresso. It gives a result at 0 K. However, in my research I need a temperature dependent dielectric function. For example, 200K, 300K...
11 September 2023 914 4 View
Does anyone tried to do nucleofection with AMAXA by Lonza with lower than recommended amount of buffer in the cuvettes (100 ul)?
07 August 2024 4,616 0 View
Currently, when I run SDS-PAGE, I don't see any bands at all, even though I used the same material just a day ago and it worked fine.... In our lab, we dilute the 10X running buffer to 1X and...
06 August 2024 5,373 2 View
Hello everyone, I'm encountering an issue with my electrochemical impedance spectroscopy (EIS) measurements and would appreciate some insights. Experimental Setup: Electrodes: Gold interdigitated...
05 August 2024 3,783 2 View
Is it the "elution buffer" or the "dialysis buffer"? Note: I'll be using NanoDrop OneC
01 August 2024 967 3 View
Hello everyone! How can i prepare EDTA buffer solution (pH 8.2) to determine GSH levels? Thank you in advance.
29 July 2024 4,374 1 View
I want to preserve the sample leaves for the LM study of the stomata and conidia analysis. Whether 2.5% glutaraldehyde in 0.05 M phosphate buffer with pH 7 can be applied for preservation.
29 July 2024 8,560 0 View
Hello, I'm newbie to TCAD. I wanna calculate Breakdown Voltage of AlGaN/GaN HEMT. But, my code shows just saturation. Could you please help me how to simulate Breakdown Voltage of my code? And...
25 July 2024 3,738 1 View
// interested in the difference between floating events and short circuits.
22 July 2024 6,565 0 View
Our lab has extracted bacterial DNA samples using Qiagen DNeasy kit and eluted the samples in AE buffer. However, this buffer contains 0.5mM EDTA not suitable for downstream application. Any ideas...
13 July 2024 1,675 3 View
Commonly, we prepare 1.0% of agarose gel with 0.4g agarose powder and 40ml 1X TAE buffer. if I would like to prepare a 1.2%% of agarose gel, is it I need to add 0.48g agarose powder and 120ml 1X...
12 July 2024 2,058 5 View
