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CRYSTAL

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

86 Topics 386 Posts

Subcategories

  • SCF, Convergence, Thresholds, Density Functionals, Spin

    15 Topics
    59 Posts
    wgtemmerundefined

    Alright, it sounds like the difficulties originate from the system itself, rather than the particular CRYSTAL input.

    Thanks again for all the help!

    Best regards,
    Wim

  • 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

    6 Topics
    25 Posts
    job314undefined

    Yes Aleks that's what I meant. But I see now convergence with k points thank you

  • 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

    9 Topics
    36 Posts
    andrejscundefined

    Poking further, since the last error is that of MPI and not of CRYSTAL, I launched the same input with NEWK 8 8 as a single-core process (with Pproperties), and this time the error was different:

    85-C( 3 2 4) 86-C( 4 2 4) 87-C( 5 2 4) 88-C( 3 3 4) 89-C( 4 3 4) 90-R( 4 4 4) ERROR **** PROJVR **** NULL COMPONENT 0.222045E-15 0.100000E-07

    for

    ROTREF ATOMS 10 # this is Manganese 0 0 0 # I also tried this with different cell indices 12 # P5 0 0 0 8 # P2 0 0 0

    and then

    85-C( 3 2 4) 86-C( 4 2 4) 87-C( 5 2 4) 88-C( 3 3 4) 89-C( 4 3 4) 90-R( 4 4 4) ERROR **** RHOLSK **** BASIS SET LINEARLY DEPENDENT

    for the following input:

    ROTREF ATOMS 10 1 0 0 12 1 0 1 8 1 1 0

    As well as for other indices

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

    5 Topics
    20 Posts
    rbnfritzundefined

    Hi,

    I am trying to reproduce the results of an article that specifically focuses on LiNbO3. When using the 'BETAVIB' option, the manual states that the estimation is performed via "d", and the result is printed in the output as:

    " VIBRATIONAL POCKELS TENSOR, FREQ.=

    DIRECTION CHI(2)"
    And

    VIBRATIONAL SHG TENSOR, FREQ.=

    DIRECTION CHI(2)

    But in this article https://onlinelibrary.wiley.com/doi/full/10.1002/pssb.20230005, they (or maybe I misunderstood) said they compute beta using crystal17, and the same is true in this one: https://www.sciencedirect.com/science/article/pii/S0927025623005232. Also, https://journals.aps.org/prb/abstract/10.1103/PhysRevB.107.045140 seems to follow the same rule.

    I want to clarify which term is printed in the output file "Using" BETAVIB, and in what unit it is printed?.

    Best.
    Rubén Fritz.

  • 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.