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CRYSTAL

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

69 Topics 328 Posts

Subcategories

  • SCF, Convergence, Thresholds, Density Functionals, Spin

    13 Topics
    54 Posts
    similtundefined

    Thanks. SMEAR helped me to converge scf.

  • Input Format, Pseudopotentials

    4 Topics
    20 Posts
    bcivalleriundefined

    Dear George,
    According to your output, you are using CRYSTAL17 to perform the HFsol-3c calculation.
    Please note that HFsol-3c and the other "sol-3c" composite methods are only available in CRYSTAL23.

    Best regards,
    Bartolomeo

  • Internal Coordinates, Constraints, Convergence

    11 Topics
    50 Posts
    Drmajouri2025undefined

    Good morning, OH that’s cool ☺️, here we go and that is exactly what I want…

    Thank you again Dr. Casassa

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

    5 Topics
    20 Posts
    spiekermannundefined

    Dear Alessandro,
    thank you for this explanation!
    Kind regards,
    Georg

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

    14 Topics
    73 Posts
    aerbaundefined

    Hi,

    job314 said in SCANMODE io error Read_int_1d:

    So it turns out having fort.13 and fort.20 is not optional for restart.

    Yes, the lack of these two files was the origin of the I/O error.

    job314 said in SCANMODE io error Read_int_1d:

    PS. I would also like to ask developers to allow uploading compressed files to this forum

    Now also .zip, .tar, .tgz, .tar.gz files can be uploaded.

    Cheers,

  • 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

    2 Topics
    24 Posts
    aerbaundefined

    For the purpose of finding the minimum energy structure to then do Raman calculations, it is.

    EOS gives you much more than that of course: the p(V) or, equivalently, V(p) relation (i.e. structure as a function of pressure), the bulk modulus K(p), and allows to compute the enthalpy H(p).

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

    5 Topics
    25 Posts
    CaesarSaladundefined

    Thanks Giacomo, much appreciated,

    Chris

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

    6 Topics
    22 Posts
    aerbaundefined

    Hi,

    Jefferson Maul has managed to generate this .cif file with 4 symmetry operators. As you suggest, there are probably more but this is what he could extract so far.

    Beautiful system by the way: looks like a Christmas tree bauble! 🎄

    Screenshot 2025-11-04 alle 08.17.24.png

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

    4 Topics
    19 Posts
    esmuigorsundefined

    Dear prof. Erba,

    Have You got any time to look into the source maybe? 🙂
    Quite interestingly, I have recently noticed that in some other QC code values for the components change a lot (by up to 60%) from run to run, except for the dipole orientation (when the molecular dipole is aligned with z axis). Is (or could be) the reorientation You are referring to connected with this? Seems like something similar to the struggle fir gauge invariance in NMR calculations...

  • Questions that do not fit in other categories

    2 Topics
    11 Posts
    GiacomoAmbrogioundefined

    Hi Chris,

    The reason you only see a few k-points printed is indeed that the printing options are not fully supported in parallel execution. In a parallel run, each MPI process handles a subset of the k-points, and only process 0 writes to the output file. As a result, you’ll only see the k-points assigned to process 0, which can be just a few, or even none, depending on how they are distributed.

    By default, the code distributes k-points in a round-robin fashion starting from the last process, so the gamma point is typically assigned to the last process and therefore never printed in a parallel execution.

    This behavior applies to both options 66 and 67.

    Try running the following input:

    NEWK 4 4 1 2 66 999 67 999 END

    However, you’ll need to run it on a single process for the eigenvectors to be printed correctly.

    If the calculation is too expensive to run on a single process, we may need to find an alternative approach to extract those values (though that won’t be straightforward).