Relaxation shrinks the structure in Quantum Espresso?

More Sneha Upadhyay's questions See All

Cell optimization in 1D Nanotubes?

Dear All, I use Quantum Espresso. I want to optimize the structure of the carbon nanotube using the vc-relax. I got confused about how to fix cell_dofree here. For 3D, cell_dofree = 'all' or...

22 July 2024 5,708 0 View

I want to plot calibration curve of pure mirtazapine powder using HPLC. Can someone please suggest a method without HPLC buffer as a mobile phase?

I am searching for HPLC method to estimate Mirtazapine but i want to avoid HPLC-buffers as a mobile phase component. So, I am looking for alternative HPLC-solvent (acetonitrile, methanol etc.)...

14 July 2024 1,493 3 View

What are the environmental and health considerations associated with the production, use, and disposal of NiO nanoparticles?

24 April 2024 3,584 3 View

Hi all actually I'm working on finfet using SRAM so I have simulated the finfet part in LTspice is it possible to import that spice code into cadence?

I tried importing the spice code which I have simulated in LTspice into cadence virtuoso 45nm technology the following error is coming Did not find 'analogLib.PMOS:symbol'. ERROR (SPICEIN-24):...

15 April 2024 1,985 0 View

Error of Reshape the data in Pythonplot code?

I am trying to plot using the attached file data file, "wan_band.dat". In the past, I also found the same error. But somehow it was resolved automatically. Again, I stuck with it. I am not able to...

09 April 2024 4,738 1 View

What are the diffrent nonpharmacological treatments mentioned in Ayurveda being in practices ?

List of Nonpharmacological treatments modules cost-effectiveness practices PMC publications

06 February 2024 9,814 2 View

HEK293T cells electroporation?

If anybody has successfully done electroporation of RNA into HEK293T cell, kindly share the electroporation parameters. Or, if anyone is using Maxcyte STx machine for electroporation, please share...

28 January 2024 8,008 0 View

Is blood isolated monocyte can be kept in incubator in which cancer cell lines are growing?

Dear researchers kindly let me know is it will be feasible to culture blood cells in animal cell culture lab and put the isolated cells to grow in cell culture medium in the same CO2 incubator in...

06 January 2024 1,189 5 View

How to prepare fecal slurry/water?

In our ongoing study we aim to assess the fecal microbiome and metabolome in patients in Indian population. For achieving the same we are referring to Franzosa Eric et al's., study entitled "Gut...

11 December 2023 8,754 0 View

Why no RNA formed?

I have isolated plasmid and then linearised it with re. Then I put in-vitro transcription of the linearised plasmid but not band of mRNA could be observed only the linearised plasmid was seen....

19 November 2023 3,607 7 View

What is the reason for current dropping in OER , LSV curve?

I tried four trials of the same Copper Phosphides sample in Alkaline medium ( 0.5M KOH) with Hg/HgO reference electrode and Pt as counter electrode. I used 0.001 V/s scan rate for first three...

10 August 2024 3,629 1 View

What may be the reasons for failures of Tube toi Tube Sheet Joints in Boiler Drum ?

We have observed that tube to tube sheet joint leaked in our boiler and needs to overcome same by knowing the root cause.

08 August 2024 3,161 0 View

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

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

What is the problem with these tissue culture plants?

All plants are green but some of these plants becomes yellow. I did not found any reason. Please help me to find out the real problem.

01 August 2024 589 4 View

How can I use DFT-D3 correction ( Siesta version 5.0.1)?

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

Reason for discontinuities in my Band structure?

Hey All! I am wondering what might be wrong with my band structure. I did the calculations using VASP and plotted the results using Origin. Although I have tried changing various input...

25 July 2024 2,920 11 View

Is it fare for editors of reputed Journals to put on hold manuscripts more than six months without review updates, Are they harassing researchers?

It is being seen that Editors of some reputed Journals are putting on hold the manuscripts and not updating review states even passing more than six months from submission. Researchers are...

24 July 2024 8,596 2 View

MDCI module in Orca software?

Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...

21 July 2024 1,632 0 View

How can I calculate spin texture using Quantum Espresso for non-colinear case ?

I want to calculate the spin texture for the electronic band structure obtained from SOC calculation. Is there any way for calculation of spin texture using quantum espresso??

19 July 2024 8,571 1 View

What are the future implications of quantum computing on image processing algorithms?

Image Processing Algorithms, Quantum Computing.

17 July 2024 7,958 2 View

Mohd Athar

What type of structure you have and which method you are using ?? As this problem could be originated due to a number of reasons.

Esmaeil Pakizeh

Greetings and Regards After relaxing the structure, the least force is applied to the atoms. This will be possible by changing positions.

Shibghatullah Muhammady

Please consider to select the right pseudopotential in your structure,. For norm-conserving pseudopotential (PP), based on my experience, vc-relax on HGH-type PPin layered oxycalchogenides would shrink the unit cell. Thus, I used MT_FHI-type PP.

Good luck