Tags: tool:dftqe

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  1. How do you change settings to do a 2D layer of a element--say MoS2--instead of a bulk sample. Is there a way to add strain?

    Q&A|Closed | Responses: 0

    https://nanohub.org/answers/question/2714

  2. How to convert Quantum Espresso's cp.x output (e.g. XXX.cel and XXX.pos) to a .xyz (or any format compatible to VMD) file format

    Q&A|Closed | Responses: 2

    I've trying to convert atomic positions of eight water molecules (H2O.pos) to a .xyz format in order to calculate its radial distribution function using VMD, but it seems that H2O.cel and...

    https://nanohub.org/answers/question/2647

  3. Oct 05 2022

    Density Functional Theory: Introduction and Applications

    Density Functional Theory: Introduction and ApplicationsDate and TimeOctober 5, 2022; 1:30 - 2:45 PM EDTPresenterAndré Schleife, Ph.D., Associate Professor at University of Illinois at...

    https://nanohub.org/events/details/2232

  4. How to define boxes for LDOS calculation?

    Q&A|Closed | Responses: 1

    Dear sir/mam,

    Greetings for the day !!

    I want to calculate Local density of states( in some articles which is also mentioned as Projected local density of states) using...

    https://nanohub.org/answers/question/2416

  5. Upload structure

    Q&A|Closed | Responses: 0

    Hi. Is there a way to upload my structure (fcc or bcc), from a poscar file for example? It does not run whenever I try. Thx

    https://nanohub.org/answers/question/2283

  6. How to add impurity in a unit cell

    Q&A|Closed | Responses: 1

    I am learning quantum espresso online. Can I add impurity atom to an unit cell in online running mode?

    https://nanohub.org/answers/question/2282

  7. Simulation is stopping because I don't have saved files

    Q&A|Closed | Responses: 0

    https://nanohub.org/answers/question/2190

  8. How to make super cell?

    Q&A|Closed | Responses: 6

    https://nanohub.org/answers/question/1995

  9. what are the requirement input files for band structure calculation in quantum espresso

    Q&A|Closed | Responses: 0

    i found an error line "MPI_Abort " 

    some files are missing 

    qe.band.dats

    qe.bands.xmgr

    qe.bands.ps

    but in input only two...

    https://nanohub.org/answers/question/1973

  10. Using DFT to Predict the Equilibrium Lattice Parameter and Bulk Modulus of Crystalline Materials

    Teaching Materials | 23 Aug 2017 | Contributor(s):: André Schleife, Materials Science and Engineering at Illinois

    This activity guides users through the use of DFT calculations with Quantum ESPRESSO in nanoHUB to calculate the total energy of a crystal structure.  By varying the volume of the structure, and calculating the associated energies, the equilibirum structure can be found.  Users are...

  11. Using DFT to Simulate the Band Structure and Density of States of Crystalline Materials

    Teaching Materials | 23 Aug 2017 | Contributor(s):: André Schleife, Materials Science and Engineering at Illinois

    In this activity, DFT is used to simulate the band structure and density of states of several crystalline semiconductors.  Users are instructed in how to use the Bilbao Crystallographic Server to select a path through the Brillouin zone for each structure. This activity is adapted from an...

  12. How do I upload open shell molecules with multiplicity?

    Q&A|Closed | Responses: 0

    https://nanohub.org/answers/question/1766

  13. raman calculation?

    Q&A|Closed | Responses: 2

    Hi everybody

    I´m wondering if Raman spectra calculations are implemented in this version of QE. I already managed to produce nice phonon dispersion curves, but I understand that...

    https://nanohub.org/answers/question/1645

  14. Cu simulation!

    Q&A|Closed | Responses: 0

    I want to simulate the surface of copper using quantum espresso and I need to upload the file. My question is that is there any particular format in which I should write my...

    https://nanohub.org/answers/question/1634

  15. Is it possible to calculate phonon dispersion here?

    Q&A|Closed | Responses: 1

    Hello!

    Is it possible to calculate phonon dispersion here? Programm stops at 15% and never goes through.

    https://nanohub.org/answers/question/1554

  16. Why are there only three components in the stress tensor?

    Q&A|Closed | Responses: 1

    I try to simulation nickel under stress by changing the input cell geometry. However, in the data section of the final result, under “—- Final stress —-”, there are only...

    https://nanohub.org/answers/question/1357

  17. Is there any way to have a full QE input parameters with this tool ?

    Q&A|Closed | Responses: 0

    https://nanohub.org/answers/question/1214

  18. How to include spin-polarized calculation in dftqe with this tool?

    Q&A|Closed | Responses: 0

    Dear users, i have a question about this tool? How to include Spin-polarized calculation in dftqe with this tool?

    please guide me, Reza

    https://nanohub.org/answers/question/855

  19. How to include pseudo potentials in dftqe? How to make usage of parallel nodes?

    Q&A|Closed | Responses: 0

    I am facing big problem with inclusion of psudopotentials for certain atomic species. I thought that there is no provision in this tool to include pseudo potentials.

    Some examples...

    https://nanohub.org/answers/question/813