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CRYSTAL

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

89 Topics 403 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
    37 Posts
    piquiniundefined

    I generated a nanotube from a slab. After optimizing I would like to use the symmetry of the nanotube and (only) the atoms of the assymetric unit in additional calculations. However, by getting the coordinates of the atoms of the assymetric cell in the output, and using the group as identified through the symmetry operations in the .gui file, the supercell generated (when looking at it in the crysplot) is not what I expected. There are some atoms very close to each other. Is there a robust way to select the atoms of the assymetric cell and the symmetry group in order to proceed with further calculations? Or, what I am doing wrong?

  • 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.