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CRYSTAL

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

49 Topics 233 Posts

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  • SCF, Convergence, Thresholds, Density Functionals, Spin

    9 Topics
    40 Posts

    Hi Giacomo,

    thank you for your answer.
    You are right, D4 is mentioned in the JCTC article as "further developments to the code", which I misunderstood.
    The article clearly mentions it as future development, not as list of further developments not laid out in detail in the article.

    Thank you for your help in clarifying this.

    Kind regards,
    Georg

  • Input Format, Pseudopotentials

    2 Topics
    15 Posts

    Alessandro, the setback is temporary. What I really appreciate is that you gave CRYSTAL more life via user support than it ever had. I am very grateful for it

  • Internal Coordinates, Constraints, Convergence

    7 Topics
    24 Posts

    Hi Mo,

    I believe the correct way to remove an atom while keeping the basis set is to use the GHOSTS keyword (see page 82 of the User manual) instead of ATOMSUBS, without modifying the original basis set.

    Could you try that and check if the energy makes sense afterward?

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

    5 Topics
    20 Posts

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

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

    11 Topics
    54 Posts

    Hi Jonas,

    Would you mind adding the INPUT file as well, for easier checks?

    It generally doesn't look too bad, I would wait until the calculations finishes and see how the results look like. There is nothing obviously "wrong", but you can always try tightening the convergence criteria. See earlier post for a great overview of options (especially if you notice in the end that you have negative frequencies appearing!):
    Earlier post on "Imaginary frequencies", see comment by Prof. Erba
    I personally wouldn't run a geometry optimization together with a frequency calculation, I would split them in too, but I guess that is a matter of taste as the code can handle it : )

    Cheers,
    Aleks

  • Strain, Elastic Tensor, Seismic Waves Velocities

    2 Topics
    5 Posts

    Hi,

    Direct piezoelectric constants of a 3D lattice in CRYSTAL are defined and computed as:
    $$
    e_{ci}^{3D} = \left( \frac{\partial P_c}{\partial \eta_i}\right) = \frac{1}{V}\left( \frac{\partial^2 E}{\partial E_c\partial \eta_i}\right)
    $$
    that is as first derivatives of Cartesian components of the polarization (c=x,y,z) with respect to strain components, or, equivalently as second derivatives of the energy density (V is the volume of the 3D lattice cell) with respect to Cartesian components of an electric field \(E_c\) and strain components, where the strain \( \eta \) is dimensionless and thus the direct piezoelectric constants have units of \( \textup{charge/length}^2 \).

    For 1D and 2D periodic lattices, as the volume (V) is not uniquely defined (or not defined at all in some cases), one may divide by the length \(l \) and area \( A\) of the lattice cell instead:
    $$
    e_{ci}^{1D} = \frac{1}{l}\left( \frac{\partial^2 E}{\partial E_c\partial \eta_i}\right) \quad \textup{and} \quad e_{ci}^{2D} = \frac{1}{A}\left( \frac{\partial^2 E}{\partial E_c\partial \eta_i}\right)
    $$
    that would thus be expressed in units of \( \textup{charge} \) or \( \textup{charge/length} \) for 1D and 2D lattices, respectively.

    However, in CRYSTAL for 1D and 2D lattices we do not divide by \(l \) or \( A\) , and just define and compute the piezoelectric constants as:
    $$
    e_{ci}^\textup{1D and 2D} = \left( \frac{\partial^2 E}{\partial E_c\partial \eta_i}\right)
    $$
    with units of \( \textup{charge}\cdot\textup{length} \).

    Yes, these constants are physically meaningful for 1D and 2D systems. For a 2D monolayer system, for instance, depending on what you need to compare with, you can do one of two things:

    keep them as they are printed in the CRYSTAL output (units of \( \textup{charge}\cdot\textup{length} \))

    divide the values you get in the CRYSTAL output by the area of the 2D cell (and thus express them in units of \( \textup{charge/length} \))

    I would not divide by a volume because I would not know the physical meaning of the volume of a 2D monolayer system.

    Hope this helps,

  • 2 Topics
    24 Posts

    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

    4 Topics
    18 Posts

    Thanks Jacques! These are very informative.
    The information for specific basis sets is helpful, I will try them.

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

    3 Topics
    16 Posts

    Good! The clean way is:

    CRYSTAL
    1 0 0
    P 21/A

    I guess the extra "1"s you put are safe as they correspond to the identity operator.

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

    3 Topics
    14 Posts

    Dear Aparajita,

    Gryffindor said in Problem with restarting CPKS calculation:

    I’m reaching out again regarding the CPKS step. After several attempts (and a fair bit of persistence!), I was finally able to complete the SCF calculations.

    Good!

    Gryffindor said in Problem with restarting CPKS calculation:

    As per your previous suggestions, I ensured the SCF was converged beforehand, but unfortunately, the CPKS has never been able to finish successfully on my side.

    Is there a reason for switching DIIS off in your CPKS calculation?

    Also, you can change the convergence criterion for the CPKS with the TOLALPHA keyword. In your case, it may be enough to run it with:

    CPKS TOLALPHA 2 END

    Gryffindor said in Problem with restarting CPKS calculation:

    Since I need these results quite urgently, I was wondering if you could try running it on your end to see if there's anything I'm missing?

    I am afraid I can not. It is a huge calculation that you are running on 800+ atoms/cell and I do not have the computing power for this.

  • Questions that do not fit in other categories

    1 Topics
    3 Posts

    Thank you very much, that worked (but not restart)