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CRYSTAL

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

70 Topics 336 Posts

Subcategories

  • SCF, Convergence, Thresholds, Density Functionals, Spin

    14 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

    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
    51 Posts
    Igor12undefined

    aerba, Thank you very much for your reply!

    Unfortunately, I don't speak English very well, which is why I may have phrased my question incorrectly.

    My question was that the function OPTGEOM does not work correctly with RUNCONFS. I had already tried the steps you suggested.

    However, I was able to figure out the problem. For geometric optimization, I just needed to specify the keyword more correctly:

    CRYSTAL 0 0 0 194 3.065 17.656 4 22 0 0 0.5 14 0 0 0.75 22 0.666666 0.333333 0.364919 6 0.333333 0.666666 0.427507 SCELCONF 1 0 0 0 1 0 0 0 1 RUNCONFS ATOMSUBS 22 273 OPTGEOM MAXCYCLE 500 ENDOPT END END

    I'll leave it here, maybe it will be useful to someone in the future.

    Nevertheless, thank you very much for your responsiveness

  • 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
    24 Posts
    dmitoliundefined

    Dear Jonas,

    I tried using pymatgen to extract the point-symmetry information from your .xyz file (see the Python script below):

    from pymatgen.core import Molecule from pymatgen.symmetry import analyzer bigstructure = Molecule.from_file("yourfile.xyz") PGstructure = analyzer.PointGroupAnalyzer(bigstructure) sym_mol = PGstructure.get_equivalent_atoms() print(sym_mol["eq_sets"])

    This returns a Python data structure containing the symmetry-irreducible sets of atoms (only 6 for this system, which is indeed of Ih point group!).
    When preparing the CRYSTAL input, be careful with the orientation of your asymmetric unit. In my case, for example, I had to change the sign of the x and y coordinates to make the symmetry consistent with CRYSTAL’s conventions.
    Icosahedral point groups are available in CRYSTAL (Ih is point group number 47 in CRYSTAL), so the input fort this molecular cage reads:

    Symm. structure MOLECULE 47 6 8 2.605032231 -11.914271806 11.762689798 6 4.344538598 15.664236912 4.366798884 6 3.427479683 14.428996321 8.326818862 6 -8.906580884 1.370529673 14.411150640 1 2.632960331 14.962480562 7.832453804 5 -8.776255231 -2.916256114 14.200279302 COORPRT TESTGEOM END

    aerba Christmas is already in the air indeed!

  • 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).