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CRYSTAL

94 Topics 430 Posts

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

Subcategories

  • SCF, Convergence, Thresholds, Density Functionals, Spin

    16 62
    16 Topics
    62 Posts
    leszek_malec
    Hi Lorenzo, It is quite non-intuitive, but it works properly. Thank you very much. Best regards, Leszek

  • Input Format, Pseudopotentials

    6 27
    6 Topics
    27 Posts
    pw_mit
    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 57
    13 Topics
    57 Posts
    fbodo
    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 33
    7 Topics
    33 Posts
    job314
    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 82
    17 Topics
    82 Posts
    job314
    I see, thank you

  • Strain, Elastic Tensor, Seismic Waves Velocities

    4 16
    4 Topics
    16 Posts
    Igor12
    Hello, @aerba! The method you proposed actually worked. Thank you very much for your help in resolving this issue.

  • Stress Tensor

    3 29
    3 Topics
    29 Posts
    Aleksand75
    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 29
    6 Topics
    29 Posts
    aerba
    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 50
    11 Topics
    50 Posts
    aerba
    Hi Jonas, I see from your input that you are scanning along mode number 12 (with positive harmonic frequency of ~66 inverse centimeters). Have you tried scanning along mode 1 (with "negative" harmonic frequency of ~-14 inverse centimeters)?

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

    5 25
    5 Topics
    25 Posts
    aerba
    Excellent, thank you for the quick feedback.

  • Questions that do not fit in other categories

    6 20
    6 Topics
    20 Posts
    aerba
    Hi, While there is no option to estimate the necessary memory, there are a couple of advanced printing options to monitor the memory used step-by-step throughout the calculation. Please, refer to the MEMOPRT and MEMOPRT2 keywords in the User's Manual. Let me know if this helps,