Recent content by Arun Prasath

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    Undergrad Chemical Potential: Formula for Finding Molecular/Atomic Potential

    What is the formula used to find out the chemical potential of a molecule or atom?
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    Graduate Doping Rutile TiO2 with Quantum ESPRESSO v5.0.1

    Hi I am using Quantum ESPRESSO v5.0.1 for my dft calcultaions. For doping in rutile tio2, I have replaced a nitrogen atom in the position of Ti atom. But when I view the input structure through xcrysden software, the nitrogen atom didnt form any bonds with the near by atoms. What could be the...
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    Graduate Problem in convergence in Quantum espresso

    I have constructed mono layer slab of rutile TiO2 (110) with 11 Angstroms vacuum between two layers. I used the Quantum wise software for the construction of the slab. Then I have exported the Quantum espresso input from Quantum wise software. Now the problem is the SCF calculations are not...
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    Graduate What Factors Influence the Band Gap in Band Structures?

    Thank you Useful nucleus. could you please tell me how to test the pseudopotential?
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    Graduate What Factors Influence the Band Gap in Band Structures?

    I have calculated band gap value of rutile TiO2 using Density Functional Theory with the help of Quantum ESPRESSO package.I got the band gap value around 5 eV. But from experimental reference, I could confirm that the band gap value is 3.2 eV. Then DFT will always underestimate the band gap...
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    Graduate What Factors Influence the Band Gap in Band Structures?

    What are the parameters affects the band gap in a band structure?
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    Graduate Quantum ESPRESSO Input for a slab

    How can I set a Input file for a slab(2D) of material in Quantum ESPRESSO. And what is the difference between the input of bulk material (3D) and slab (2D) of the material ?
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    Graduate Calculating Dipole Moment of V2O5: What is the Value?

    To cgk, sir I know the geometry of the molecule is trigonal bipyramidal. I just need the value of dipole moment for the molecule V2O5 (Vanadium Pentoxide).
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    Graduate Calculating Dipole Moment of V2O5: What is the Value?

    What is the procedure to calculate the dipole moment value of a molecule? what is the dipole moment value of venadium pantoxide (V2O5)?
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    Graduate Plotting Band Structures w/ Quantum Espresso-PP & PWgui

    Yes I have got output for bands.in which is present in pw.x in PWgui. But when I tried to run bands.in using Bands.x it shows an error message. The message is "Selected file is not a bands.x formatted or contains severe syntax error". How to overcome this problem.
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    Graduate Plotting Band Structures w/ Quantum Espresso-PP & PWgui

    What is the procedure to plot the band structure using PP directory in Quantum Espresso? Then what is the use of bands.x PWgui(Graphical User Interface)?
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    Undergrad Creating Input Files in Quantum Espresso: A Beginner's Guide

    Thank you Kholdstare. Yes they have given the tutorial in their website.Their tutorial describes general structure of input file. And I could run the default example files which are given in Quantum Espresso (QE). But my doubt is how to create my own input file for my chosen material.
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    Undergrad Creating Input Files in Quantum Espresso: A Beginner's Guide

    I am a new user for Quantum Espresso(QE). Recently I have installed Quantum Espresso in my system. Now i am struggling to give input file in QE. How to generate input file in QE?