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CRYSTAL

Discuss features, updates, and general use of the CRYSTAL module

89 Topics 405 Posts

Subcategories

  • SCF, Convergence, Thresholds, Density Functionals, Spin

    16 Topics
    62 Posts
    leszek_malecundefined

    Hi Lorenzo,

    It is quite non-intuitive, but it works properly. Thank you very much.

    Best regards,
    Leszek

  • Input Format, Pseudopotentials

    5 Topics
    23 Posts
    CaesarSaladundefined

    Hi Aleks, that's very helpful, thank you! I'll try that on my cells, cheers,

    C.

  • Internal Coordinates, Constraints, Convergence

    13 Topics
    57 Posts
    fbodoundefined

    I honestly don't know, because when I tried to use your .f34 with the input you provided the FREQCALC was starting without any issue.

  • Hessian, Phonons, Quasi-Harmonic Approximation, Anharmonic Force Constants

    7 Topics
    33 Posts
    job314undefined

    Also, is there a way to restart calculations since I want to run for a series of increasing temperatures?

  • Harmonic and Anharmonic Vibrational Spectra, Born Tensor, Raman Activities, Phonon Density-of-States

    17 Topics
    82 Posts
    job314undefined

    I see, thank you

  • Strain, Elastic Tensor, Seismic Waves Velocities

    3 Topics
    10 Posts
    pcazadeundefined

    Hi Alessandro,

    Thank you for your reply. I will use an isotropic shrink. I find it strange, though, to have the warning message as the structure was optimised. Anyway, I will rerun that.

    Kind regards,
    Pierre

  • Stress Tensor

    3 Topics
    29 Posts
    Aleksand75undefined

    Thank you very much for your attention to this issue! I'm glad it's not my understanding that's wrong. I've already begun implementing your proposed approach.

  • Two-Component Spinors, Non-Collinear Magnetisation, Spin and Particle Currents

    6 Topics
    29 Posts
    aerbaundefined

    Let me just add that we do have a development version of the code for HSE+SOC, which we plan to include in the next release.

  • Input Format, Symmetry, Manipulation, Slabs, Nanotubes, Fullerenes, Helices

    10 Topics
    39 Posts
    piquiniundefined

    Dear Silvia. I sent an email for you

  • Electric Field, Polarizability, Dielectric Tensor, Hyper-Polarizabilities

    5 Topics
    25 Posts
    aerbaundefined

    Excellent, thank you for the quick feedback.

  • Questions that do not fit in other categories

    4 Topics
    16 Posts
    aerbaundefined

    Hi,

    With CRYSTAL (from the PROPERTIES module actually) one can output the Hartree+EN potential in the all-electron case in 2D or 3D grids with POTM and POT3 keywords, respectively. In the latter case, the output is in .cube format. But I am afraid that currently there is no keyword to plot the XC part of the potential on a grid.