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    373 Posts

    Hi,

    I am trying to reproduce the results of an article that specifically focuses on LiNbO3. When using the 'BETAVIB' option, the manual states that the estimation is performed via "d", and the result is printed in the output as:

    " VIBRATIONAL POCKELS TENSOR, FREQ.=

    DIRECTION CHI(2)"
    And

    VIBRATIONAL SHG TENSOR, FREQ.=

    DIRECTION CHI(2)

    But in this article https://onlinelibrary.wiley.com/doi/full/10.1002/pssb.20230005, they (or maybe I misunderstood) said they compute beta using crystal17, and the same is true in this one: https://www.sciencedirect.com/science/article/pii/S0927025623005232. Also, https://journals.aps.org/prb/abstract/10.1103/PhysRevB.107.045140 seems to follow the same rule.

    I want to clarify which term is printed in the output file "Using" BETAVIB, and in what unit it is printed?.

    Best.
    Rubén Fritz.

  • 24 Topics
    84 Posts

    Don't forget END command after NEWK
    Try this:
    NEWK
    8 8
    1 0
    END
    ORBITALS
    Pd_Cu_Act
    1 0
    END
    END

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

    18 Topics
    90 Posts

    Dear Alexander,
    We runned a few tests, and, indeed, we found the same behavior. This, though, is not due to an error in the definition in the basis set, but rather to some formatting issue, since the Cs goes up to P4 the code expects that also the Iodine pseudo goes up to P4 and fills the missing coefficients and exponents with zeros.

    Luckily there is an easy workaround to this, it is sufficient to flip Cs and I definition in the geometry and the results are the same as the one you obtained by defining the basis set in the input as you can see from my test.

    I will leave you here two output snippets hoping that they help clarifying the issue:

    Cs defined before I in the geometry section INPUT COORDINATES ATOM AT. N. COORDINATES 1 38 5.000000000000E-01 5.000000000000E-01 5.000000000000E-01 2 55 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 3 53 0.000000000000E+00 5.000000000000E-01 5.000000000000E-01 [...] ******************************************************************************* *** PSEUDOPOTENTIAL INFORMATION *** ******************************************************************************* ATOMIC NUMBER 38, NUCLEAR CHARGE 10.000, PSEUDOPOTENTIAL TYPE EXPONENT COEFF. N EXPONENT COEFF. N P0 TMS 6.9334610 135.2710429 0 4.1140038 17.9440714 0 P1 TMS 7.2168166 29.4380813 0 7.1736962 58.8806749 0 3.0227988 4.9362827 0 2.8656990 9.7233521 0 P2 TMS 6.3215146 11.9072392 0 6.3914995 17.8595514 0 1.7697266 2.1991802 0 1.6367717 2.8935709 0 P3 TMS 4.2441984 -5.5093333 0 4.2291645 -7.3046417 0 ATOMIC NUMBER 55, NUCLEAR CHARGE 9.000, PSEUDOPOTENTIAL TYPE EXPONENT COEFF. N EXPONENT COEFF. N P0 TMS 4.0811192 84.5477223 0 2.4215224 16.6540350 0 P1 TMS 5.5339726 52.3496307 0 5.5067944 104.6994132 0 2.2809616 8.8065577 0 2.1034905 17.6166111 0 P2 TMS 1.8131494 5.2689855 0 1.8077217 7.9036419 0 0.8729040 1.3364313 0 0.8587203 2.0056513 0 P3 TMS 5.2170839 -16.4976543 0 5.1481965 -23.3081313 0 1.5805995 -2.2368273 0 1.3478959 -2.2269420 0 P4 TMS 1.8077398 -2.5041987 0 1.8050613 -3.1382445 0 ATOMIC NUMBER 53, NUCLEAR CHARGE 25.000, PSEUDOPOTENTIAL TYPE EXPONENT COEFF. N EXPONENT COEFF. N P0 TMS 40.0333760 49.9896490 0 17.3005760 281.0065560 0 8.8517200 61.4167390 0 P1 TMS 15.7201410 67.4162390 0 15.2082220 134.8076960 0 8.2941860 14.5665480 0 7.7539490 28.9684220 0 P2 TMS 13.8177510 35.5387560 0 13.5878050 53.3397590 0 6.9476300 9.7164660 0 6.9600990 14.9775000 0 P3 TMS 18.5229500 -20.1766180 0 18.2510350 -26.0880770 0 7.5579010 -0.2204340 0 7.5974040 -0.2216460 0 P4 TMS 0.0000000 0.0000000 0 0.0000000 0.0000000 0 I defined before Cs in the geometry section INPUT COORDINATES ATOM AT. N. COORDINATES 1 38 5.000000000000E-01 5.000000000000E-01 5.000000000000E-01 2 53 0.000000000000E+00 5.000000000000E-01 5.000000000000E-01 3 55 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 [...] ******************************************************************************* *** PSEUDOPOTENTIAL INFORMATION *** ******************************************************************************* ATOMIC NUMBER 38, NUCLEAR CHARGE 10.000, PSEUDOPOTENTIAL TYPE EXPONENT COEFF. N EXPONENT COEFF. N P0 TMS 6.9334610 135.2710429 0 4.1140038 17.9440714 0 P1 TMS 7.2168166 29.4380813 0 7.1736962 58.8806749 0 3.0227988 4.9362827 0 2.8656990 9.7233521 0 P2 TMS 6.3215146 11.9072392 0 6.3914995 17.8595514 0 1.7697266 2.1991802 0 1.6367717 2.8935709 0 P3 TMS 4.2441984 -5.5093333 0 4.2291645 -7.3046417 0 ATOMIC NUMBER 53, NUCLEAR CHARGE 25.000, PSEUDOPOTENTIAL TYPE EXPONENT COEFF. N EXPONENT COEFF. N P0 TMS 40.0333760 49.9896490 0 17.3005760 281.0065560 0 8.8517200 61.4167390 0 P1 TMS 15.7201410 67.4162390 0 15.2082220 134.8076960 0 8.2941860 14.5665480 0 7.7539490 28.9684220 0 P2 TMS 13.8177510 35.5387560 0 13.5878050 53.3397590 0 6.9476300 9.7164660 0 6.9600990 14.9775000 0 P3 TMS 18.5229500 -20.1766180 0 18.2510350 -26.0880770 0 7.5579010 -0.2204340 0 7.5974040 -0.2216460 0 ATOMIC NUMBER 55, NUCLEAR CHARGE 9.000, PSEUDOPOTENTIAL TYPE EXPONENT COEFF. N EXPONENT COEFF. N P0 TMS 4.0811192 84.5477223 0 2.4215224 16.6540350 0 P1 TMS 5.5339726 52.3496307 0 5.5067944 104.6994132 0 2.2809616 8.8065577 0 2.1034905 17.6166111 0 P2 TMS 1.8131494 5.2689855 0 1.8077217 7.9036419 0 0.8729040 1.3364313 0 0.8587203 2.0056513 0 P3 TMS 5.2170839 -16.4976543 0 5.1481965 -23.3081313 0 1.5805995 -2.2368273 0 1.3478959 -2.2269420 0 P4 TMS 1.8077398 -2.5041987 0 1.8050613 -3.1382445 0

    I hope this helps

  • Discuss tools and techniques for visualizing simulated data

    5 Topics
    19 Posts

    Hi QMQDCHEM ,
    Could you share your BAND.DAT file so that I can do some quick test?
    Thanks

  • Communications for the community and updates on upcoming events

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    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

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    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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