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

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    94 Topics
    431 Posts
    leszek_malec
    Dear Developers, I've recently encountered issues in calculating Raman intensities for huge systems. I have a series of huge structures with low symmetry, and for each of them I successfully performed geometry optimization and frequency computations (no imaginary modes, after some refinement of computational conditions). For each of them, without any problem, I used the RESTART option to obtain IR intensities and spectra with CPHF. However, when I tried to calculate the Raman intensities and spectra using the same .freqinfo files, I succeeded only for some of them. Used keywords: FREQCALC RESTART ANALYSIS INTRAMAN INTCPHF FMIXING 30 MAXCYCLE 400 TOLALPHA 4 END DIELTENS 2.508762 0.00 0.00 0.00 2.529189 0.00 0.00 0.00 2.807502 RAMANEXP 20 532 RAMSPEC END END END I did several trials with different computational resources used (up to 16 nodes/2.8 TiB of mem). In all trials, computations proceeded properly for several hours, but always broke at the moment when the matrix of second hyperpolarizabilities should be written into the .out, without giving any informative error message -> see the attached .out file C6O6I2.out . The .freqinfo file is to big to be attached here, but I can share it, if needed. Do you have an idea what can be the problem?

  • Discuss features, updates, and general use of the PROPERTIES module

    28 99
    28 Topics
    99 Posts
    Luz
    @aerba Thank you for your response, it has been very helpful. Best regards

  • Seek assistance, discuss troubleshooting tips for any technical problem you encounter and report bugs

    19 91
    19 Topics
    91 Posts
    Marco_Saccone
    Dear CRYSTAL developers, I would appreciate your help on the numerical DFT integration in a periodic calculation on an Einsteinium compound. I am using CRYSTAL23 public 1.0.1 (October 2022), PcrystalOMP, with unrestricted PBEsol and no SOC. The primitive cell contains 2 Es and 6 Cl atoms, with 180 explicit electrons. The basis sets are Es_ERD_SMALL_CORE_PP_4F_IN_VALENCE_NO_G_2017 and Cl_pob_TZVP_rev2, which were downloaded from the CRYSTAL website. Es uses the scalar ECP60MWB, replacing 60 core electrons per atom. Gaussian exponents, contractions and ECP terms are unchanged; CHE occupations were set for an Es3+/Cl− initial guess. The analytical/Mulliken electron count is 180, but the DFT parameters report: ATOM ELECTRONS NET CHARGE R(ANGSTROM) 1 299 QC 36.0000 0.0000 0.00000529 3 17 CL 18.0000 -1.0000 1.81000000 Earlier RADIUS attempts with selectors 299 and 99 did not change the printed Es radius. I have also performed three controlled GUESSP restarts using the same checkpoint and MAXCYCLE = 1. The following values refer to the initial density, before its first SCF update: he following values refer to the initial density, before its first SCF update: Configuration Earlier XLGRID reference Numerically integrated electrons 230.5302349807 Configuration T1: XLGRID, RADIUS 39 1.30 and Cl control 17 1.50 Numerically integrated electrons 225.2419084303 Configuration T2: dense grid, 4 MPI × 5 OMP Numerically integrated electrons 183.1163944507 Configuration T3: identical dense input, 1 MPI × 1 OMP Numerically integrated electrons 183.1163944507 In T1, the Cl radius correctly changes to 1.50 Å, while the Es radius remains unchanged. Selector 39 was only a diagnostic hypothesis. T2/T3 use 150 radial points, an unpruned angular grid with Lebedev level 18 (1454 points), TOLLDENS 10 and TOLLGRID 18. Their initial analytical count and spin remain 180 and 8, respectively. The cycle 0 energy changes from −4481.917602872 Eh with the reference grid to −4251.426787439 Eh with the dense grid. T2 and T3 agree in both numerical electron count and cycle 0 energy. An ATOSCF warning occurred during the earlier Es atomic guess calculation, but is absent from these GUESSP diagnostics. The SCF cycle-limit termination is intentional. What I would like to understand: Is the 299 QC entry and its very small DFT radius expected for Es with this official basis/ECP? Such a small radius (well below the proton radius) looks suspicious What is the supported way to control the integration radius or grid for this center? Is this behavior associated with a known limitation of this build, and what numerical settings or correction would you recommend? Exact inputs and complete outputs are attached. T2 and T3 share the same dense-grid input; the corresponding restart checkpoint is available if needed for reproduction. Thanks in advance for your time -MS- [email protected] EsCl3_reference_XLGRID.out EsCl3_T3_dense_1MPI_1OMP.out EsCl3_T2_dense_4MPI_5OMP.out EsCl3_T1_radius39.out EsCl3_T1_radius39.d12 EsCl3_dense_grid.d12

  • Discuss tools and techniques for visualizing simulated data

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    6 Topics
    20 Posts
    dmitoli
    Dear CRYSTAL community, We would like to introduce the beta release of CRYSTALLine, a new desktop app to display and edit structures for CRYSTAL, to animate phonon modes, and to plot the properties a calculation returns. It's cross-platform: it runs on Linux, macOS and Windows. It is built on CRYSTALClear, and is free software under the GNU GPL v3. CRYSTALLine follows in the tradition of MOLDRAW, written by Prof. Piero Ugliengo, which served this community for over twenty years: a program on your own machine for looking at a structure and editing it. [image: screen3.png] What it does Handling of CRYSTAL outputs, .gui/.f34 and CIF files, each in a tab of its own, with crystallographic and calculation data beside it. Automated live detection of symmetry (through spglib). Easy structure editing through drag-and-drop: add, move, delete or change atoms, build supercells, switch between primitive and crystallographic settings. Animation of vibrational modes of a frequency calculation, including out-of-Γ phonons with several exporting options. Input builder for CRYSTAL (.d12) and PROPERTIES (.d3) from the structure on screen. First Brillouin Zone visualiser and k-path selection. Advanced plotting tools (from CRYSTALClear): electronic and phonon band structure, densities of states, IR and Raman spectra (harmonic and anharmonic), elastic surfaces and sections, equations of state, and simulated XRD patterns. Most plots have their options beside them and are redrawn as these are changed. Visualisation of crystalline orbitals, charge density and electrostatic potential over the structure as isosurfaces or as slices along a lattice plane. Installing It needs Python 3.11 or newer, best in an environment of its own: conda create --name crystal python=3.12 conda activate crystal pip install CRYSTALLine crystalline The documentation has a small MgO example to try it, with a band structure and a phonon dispersion. This is a beta Accidents may take place. We would be grateful for reports of anything that fails or looks wrong, either in reply to this post or at github.com/crystaldevs/CRYSTALLine/issues. Suggestions for what to add next are more than welcome too. Links Documentation: crystaldevs.github.io/CRYSTALLine Source code: github.com/crystaldevs/CRYSTALLine PyPI: pypi.org/project/CRYSTALLine Give it a try!

  • Communications for the community and updates on upcoming events

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    8 Topics
    10 Posts
    GiacomoAmbrogio
    The Department of Chemistry and the Thomas Young Centre at Imperial College London and the Theoretical Chemistry Group of the University of Torino , in collaboration with the Computational Materials Science Group of the Science and Technology Facilities Council (STFC), are organising the [image: logo0.png] MSSC2026 Summer School on Ab initio Modelling in Solid State Chemistry The School is designed for Master and Ph.D. students, as well as for post-docs and researchers who have an interest in getting or strengthening a background in: ️ Computational Solid State Chemistry 🧠 Physics 🧱 Materials Science Surface- and Nano-Science The week-long School consists of morning lectures and afternoon hands-on tutorial sessions, where the formal framework and functionalities of the CRYSTAL electronic structure package will be explored. While we strongly encourage in-person participation, we also offer the possibility to attend remotely through streaming of morning lectures and afternoon hands-on tutorials. Participants will have the opportunity to present their research at a poster session. You can register here! Friday 8 May - Deadline for payment of early bird fees. See the School website for further details.
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  • Forum Rules

    Welcome to the official forum for CRYSTAL software users! This is a space to share knowledge, find support, and connect with others interested in solid-state simulations. To maintain a productive and respectful environment, we ask all members to adhere to the following rules...

  • CRYSTALClear

    CRYSTALClear is an open source project that provides an easy Python interface with CRYSTAL. The package allows you to quickly extract information from the CRYSTAL output files and to easily generate customizable plots...


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