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CRYSTAL

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

93 Topics 421 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

    6 Topics
    27 Posts
    pw_mitundefined

    Hi Filippo,
    Thank you for jump in to help!
    Glad to hear it works on your end. I did expect it to work as following the manual.

    Here's the input glycine.d12 and output glycine.out files.
    Uploading fort.7 file is not allowed here. It has two lines in it:

    ERROR **** CRYSTA **** KEYWORD MTZVP NOT ALLOWED ERROR **** CRYSTA **** KEYWORD MTZVP NOT ALLOWED

    And there is a warning from the system as:

    forrtl: warning (496): BACKSPACE is a no-op on a terminal device

    This run was tested with slurm on 1 core on a 48-core machine with such commands:

    #SBATCH --nodes=1 #SBATCH --ntasks=1 export OMP_STACKSIZE=16M export OMP_NUM_THREADS=1 mpirun -np 1 MPPcrystalOMP < glycine.d12 > glycine.out

    Since it worked on your end but not mine, I'm afraid it is because something was missing in the building. Is there any clue come to your mind?

    Thanks,
    Peng

  • 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

    11 Topics
    49 Posts
    job314undefined

    Alessandro, I would like to keep this in this thread as my ultimate goal is finding cohesive energy of this molecular crystal. Byt doing that, I need help with negative frequency. I optimized a flexible molecule from the crystal conformation and no matter what I do I get low negative frequency. I scanned that frequency but nothing stood out, e.g. I did not see any new minima. I was wondering if you could help me why this negative stands and whether my scan was not extreme enough to jump into another conformation (which is why likely I am getting this negative). See attached
    crystal.out
    INPUT.d12
    scan_INPUT.d12
    scan.out
    scan_fort.f34

  • 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

    6 Topics
    18 Posts
    J_Manishaundefined

    Dear CRYSTAL Team,

    Recently I have encounered an issue while using CRYSTAL software. My jobs get stuck at cell and coordinate opimization stage, the job status show 'running' but out file and temporary files are not being updated for days. Could you tell me what might be causing this issue and how do I resolve this?

    I am sharing my input file and .out file for reference, please find attached documents.

    Thank you
    GO4O3-th.d12 GO4O3-th.out