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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.

Geometry Optimisations
CaesarSaladundefined

Hi Aleks, that's very helpful, thank you! I'll try that on my cells, cheers,

C.

Basis Sets
CaesarSaladundefined

Hello, I used an example from the Crystal23 manual to build an input file for Wannierization of the fort.9 , however, the program says that the input deck is empty. This is the file so far:

NEWK
6 6
1 0
LOCALWF
VALENCE
SYMMWF
END
VALENCE
SYMMWF
END
PRINTPLO
0 0 0 -8
1 1 60 1
1
END
END
END

I was trying to run it via Pproperties - could this also be an issue?

Chris

Other Questions
denkosundefined

Okay, so then I need to sort the values manually according to convention. Thank you!

Other Questions
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.

Equation-of-State and Pressure
yuliyaglushkovaundefined

Thank you!

Other Questions
nmaranaundefined

To generate a supercell of a nanotube, you should first build the supercell of the slab and then generate the nanotube (without applying the supercell). In this case, you should adjust (n,m) according to the desired diameter.

Geometry Optimisations
GiacomoAmbrogioundefined

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

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.

Events
rbnfritzundefined

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.

Response Properties (CPHF/KS)
job314undefined

Yes Aleks that's what I meant. But I see now convergence with k points thank you

Harmonic and Anharmonic Lattice Dynamics and Thermodynamics
job314undefined

I see, thank you

Vibrational Spectroscopies: IR, Raman, INS
Chhatraundefined

Thank you so much!

Electron Charge Density Analysis
Jia-Lin Changundefined

​Dear Prof. Erba,

Thank you for your clear explanation.

Vibrational Spectroscopies: IR, Raman, INS
aerbaundefined

Hi,

With CRYSTAL (from the PROPERTIES module actually) one can output the Hartree+EN potential in the all-electron case in 2D or 3D grids with POTM and POT3 keywords, respectively. In the latter case, the output is in .cube format. But I am afraid that currently there is no keyword to plot the XC part of the potential on a grid.

Other Questions
rcecconelloundefined

Dear CRYSTAL users,

I'm working with a molecular crystal, and I need to calculate the forces acting on the atoms in different configurations. We want to verify if the BSSE correction is important in the determination of forces. In addition, is the calculation of forces with MOLEBSSE comparable with the calculation without this correction, since we don't employ the reciprocal space in the first one?

We need some light on the right approach for the calculation with MOLEBSSE. We've tested a few configurations, and the resulting forces varie considerable. For instance, do we need to "isolate" all the molecules of the cell, or just one? Also, how big should the distance R and the number of neighbours to be searched be? In our system, the conventional cell has 4 diatomic molecules.

Single-Point Calculations
CaesarSaladundefined

Hi Alessandro, thanks for the info! Much appreciated, Chris.

Other Questions
aerbaundefined

It was a great week! Let me share a group picture from the event:

QMMC2026_Volta_Redonda.jpeg

Events
Drmajouri2025undefined

Thank you, this is too clear and very helpful.

Vibrational Spectroscopies: IR, Raman, INS
fbodoundefined

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

CRYSTALClear
QMQDCHEMundefined

Thank you! This is much more comfortable.

Band Structure

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

    Single-Point Calculations
    Basis Sets
    Geometry Optimisations
    Harmonic and Anharmonic Lattice Dynamics and Thermodynamics
    Vibrational Spectroscopies: IR, Raman, INS
    Elasticity, Piezoelectricity, Photoelasticity
    Equation-of-State and Pressure
    Spin-Orbit Coupling and SCDFT
    Geometry Editing
    Response Properties (CPHF/KS)
    Other Questions
    86 Topics
    386 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.

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

    Band Structure
    Density-of-States
    Electron Charge Density Analysis
    Electron Momentum Density Analysis
    TOPOND
    Other Questions
    25 Topics
    88 Posts
    CaesarSaladundefined

    Hello, I used an example from the Crystal23 manual to build an input file for Wannierization of the fort.9 , however, the program says that the input deck is empty. This is the file so far:

    NEWK
    6 6
    1 0
    LOCALWF
    VALENCE
    SYMMWF
    END
    VALENCE
    SYMMWF
    END
    PRINTPLO
    0 0 0 -8
    1 1 60 1
    1
    END
    END
    END

    I was trying to run it via Pproperties - could this also be an issue?

    Chris

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

    Installation and Configuration
    Running CRYSTAL in Parallel
    Bug Reports
    Interfacing CRYSTAL with Other Software
    18 Topics
    90 Posts
    fbodoundefined

    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

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    5 Topics
    19 Posts
    fbodoundefined

    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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    Share Your Work
    8 Topics
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    GiacomoAmbrogioundefined

    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

    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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    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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