Relaxation shrinks the structure in Quantum Espresso?

More Sneha Upadhyay's questions See All

1 nm thick MgO thin-film to be deposited on Si wafer using thermal evaporation. What will be the optimum deposition conditions?

Favourable conditions of base pressure, rate of deposition. Also, by which characterisation technique to be used to verify the thickness of the deposited film.

28 February 2021 3,640 3 View

Why does the testosterone dissolved in dmso and methanol turns into a white dispersed precipitate when subjected to serum free media?

1mg of testosterone is dissolved in 20 microlitre of DMSO and Methanol respectively. The interpretation showed a positive result. However, when 1 ml of serum free media is subjected to the...

27 January 2021 8,213 1 View

After G actin polymerization and labelling I didn't got filaments. Why?

Purified G actin and got 42kda band and an additional band just below it. While performing G actin polymerization and labeling with rhodamine-phalloidin I didn't observe filaments under the...

20 January 2021 3,751 2 View

What all factors do we have to consider to interpret cytocompatibility of a nanomaterial from Actin DAPI stained images of HOS cells cultured with it?

Phalloidin stained filaments and dapi stained nucleus

08 December 2020 8,548 3 View

Will there be any changes in pcr result if one uses same dna with same PCR conditions and same pcr forward and revwerse primer after 10 months??

Actually, I am doing pcr for Kleb.pneumonia gene. I have did pcr of 90 samples initially and all were positive at that time. But now again when i am repeating the pcr for those 9 samples with same...

20 October 2020 4,383 11 View

How do different slots on patch helps in increasing the bandwidth of an antenna?

antenna designing

15 October 2020 1,788 4 View

Can I use reduced graphene oxide/Conducting polymer/Metal oxide based ternary electrode as both anode and cathode in a symmetric super capacitor?

Supercapacitor application

14 October 2020 2,409 6 View

What is the mathematical model of antipodal antenna design?

what is the mathematical expressions and equations used for the designing of antipodal structure of an antenna.

26 September 2020 7,948 3 View

If human elephant conflict is due to faulty forest management practices and regeneration approach?

I have observed from reports in India that more Human Elephant conflict is there in Central and Eastern India compared to Southern India. This raises a question why it is so? one strong reason...

22 September 2020 1,576 3 View

Use cases of Internet of Things based solution for COVID-19?

We have identified a use case of IoT (Quarantine people tracking) (paper link)IoT-Q-Band: A low cost internet of things based wearable ban... Is there any other indicative application related...

04 May 2020 8,263 34 View

New Journal, "Integrative Psychological and Behavioral Science" -- do you not know, and have you not seen, this done before?

Question to you and THEM, the New Journal, "Integrative Psychological and Behavioral Science" -- do you not know, and have you not seen, this done before? There appears to be a core problem for...

02 March 2021 3,024 2 View

How Relativistic effects is one reason for lanthanide contraction?

The Lanthanide contraction which is the decrease in ionic radii of the elements in the lanthanide series from atomic number 57, lanthanum, to 71, lutetium, is due to poor shielding of the 4f...

01 March 2021 2,272 4 View

Does any one can help me choose a reasonable basis set for intermediate metal ions interactions with guanine (i.e Fe2+, Mn2+, Cu2+ and exc.)?

Hello every body Does any one has any idea to help me choose a reasonable basis set for intermediate metal ions (i.e Fe2+, Mn2+, Cu2+ and exc.) interactions with guanine or other DNA organic...

01 March 2021 6,187 2 View

What could be some reasons why unstimulated monocytes are getting activated?

Im doing PBMC isolation -> CD14+ enrichment using magnetic beads -> stimulation setup. My negative control is just cells in cRPMI but they seem to get activated over and over again.

28 February 2021 7,883 3 View

Is there a deep reason for using the squared modulus of the wave function as the probability density of the existence of the particle?

I think we were all surprised at the first time we got to know quantum mechanics that the squared modulus of the wave function is the probability density of the existence of the particle? The role...

28 February 2021 6,282 9 View

Why does intensity drops as concentration increases?

Is there any reason for decrease in fluorescence emission intensity of HSA,BSA when increase the concentration ?

28 February 2021 3,653 4 View

POlymer+DMSO solution and moisture??

What could be the reason of moisture at the sides of Vial when I am preparing my polmyer+DMSO solution for membrane fabrication? What etiquettes I am possibly missing here?

28 February 2021 6,516 5 View

Should we reduce the standard unit of length to 0.31951540592 meter ?

The reasoning behind this question is to align the ratios of the proton potential in energy per charge to the speed of light in distance per time. As these two dimensions appear to be related,...

27 February 2021 947 7 View

What could be reason for getting such type of graph for complex impedance in case of polymer blend films?

Its effect appears in real part of ac conductivity also. Can anyone suggest any reason behind it?

26 February 2021 3,487 3 View

What might be the reason for obtaining two bands in plant genomic DNA extraction?

I got a thin band and a thick band i guess it would be the genomic DNA and the 260/280 ratio is 3.

21 February 2021 6,523 6 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