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 How do you plot band structures with Quantum Espresso's PP module and bands.x?

    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 How do you plot band structures with Quantum Espresso's PP module and bands.x?

    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 How do I create input files for Quantum Espresso?

    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 How do I create input files for Quantum Espresso?

    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?
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