How can I optimize the geometry of a molecule with charges using VASP?

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Need a reference on pig residual analysis report and the parameters containing in it, for an oil and gas pipeline industry. Has anybody done it?

Pigging is basically a cleansing process followed in all pipeline industries after the product has been delivered. There are many types of pigs that are inserted inside the pipeline for this...

27 June 2024 1,221 1 View

HI, How to find phase response in CST?

I'm simulating a metamaterial unit cell. I want to plot Frequency Vs Phase Response. Also I want to extract permeability and permittivity. Kindly share the steps.

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Yeast Cell Glucose Uptake Assay ? Can yeast release more glucose into the reaction, when treated with test compound ?

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02 April 2024 7,657 2 View

Suggest good geospatial data security papers ?

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12 March 2024 4,917 2 View

What is the difference between the single microgrid and multi microgrid? why we consider Multi microgrid in an area but not as a single microgrid ?

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03 March 2024 9,306 1 View

Wire bonding issue (Au/Ti/GaN). Any feasible solutions please?

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How to calculate the precision for a RT PCR assay?

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How to add my articles in research gate?

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22 November 2023 5,926 3 View

Statins causes liver damage upon prolonged use. To control it, given natural with hepatoprotective activity. But results HDI! what might be the cause?

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Why monocytes adhere while differentiating them as Dendritic cells?

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09 November 2023 8,266 2 View

I have get this error when i calculated the geometrical optimization for prco3, it takes 12 hours until gives this message in the outputfile?

Fatal error in MPI_Allreduce: Other MPI error, error stack: MPI_Allreduce(1628)......: MPI_Allreduce(sbuf=000002459254A180, rbuf=000002459F86A140, count=4851, MPI_DOUBLE_COMPLEX, MPI_SUM,...

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VASP recognize my insulating alloy structure as not insulating?

Hi, Recently I was running VASP to calculate the spontaneous polarization of my alloy structure. I followed the instructions in this PDF wrote by Dr. Nabin (Nabaraj) Pokhrel, below is my INCAR...

07 August 2024 486 5 View

What is the prepared reference material that can be used in inductively coupled plasma optical emission spectrometry (ICP-OES) to measure REE and U ?

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Could dyes amplify the spectrum of light to a specific wavelength?

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How to report results of Generalised Linear Mixed Models in a journal article?

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How effective is the Citi Bloc standard basket in enhancing the accuracy and comparability of international construction cost assessments?

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Why chloride turns into chlorine gas in a Downs cell?

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03 August 2024 5,384 0 View

Regarding a model for simulating battery charge and discharge, what do you consider to be high fidelity?

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May I know the exact Quartile of the journal- Advanced Engineering Materials (Wiley) for material science category?

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29 July 2024 4,227 2 View

Bijoy T.K

I think you can vary NELECT in INCAR, there by change number of electrons in the molecule or system.

Guillaume Girard

You can find all informations about charged cell calculations on VASP website :

http://cms.mpi.univie.ac.at/vasp/guide/node143.html

Personally, for a charged cell calculation, I add these keywords into my INCAR file :

NELECT = number of electron

Ravi kumar Mandala

Guillaume Girard sir thank you lot