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piquiniundefined

Dear Silvia, thank you very much for your help. Using the EXTERNAL and the .gui file solved my problem

Geometry Editing
pw_mitundefined

Hi,
I'm trying to optimize a crystal with B97-3c with the following input:

Gycine beta form CRYSTAL 0 0 0 4 5.0932 6.272 5.3852 113.19 10 {N x y z}*10 OPTGEOM FULLOPTG ENDOPT BASISSET mTZVP DFT B973C ENDDFT SHRINK 0 4 5 4 5 ENDSCF

However, it failed with message "ERROR **** CRYSTA **** KEYWORD MTZVP NOT ALLOWED".
Although, it runs well when I remove "OPTGEOM \ FULLOPTG \ ENDOPT".

Do I do anything wrong or is this a known issue?

Basis Sets
Luzundefined

aerba Thank you for your response, it has been very helpful. Best regards

TOPOND
Alexanderundefined

Hello!

I am getting previously unseen error when doing NEWK. Two other similar solid solutions worked well with the same inputs.

Spoiler

NEWK
0 0
1 0
XFAC
-8
1
DW
0 0
END
XRDSPEC
8
1.5406
1
END

*** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 4)
1-R( 0 0 0) 2-C( 1 0 0) 3-R( 2 0 0) 4-C( 1 1 0)
5-C( 2 1 0) 6-R( 2 2 0) 7-C( 0 0 1) 8-C( 1 0 1)
9-C( 2 0 1) 10-C( 1 1 1) 11-C( 2 1 1) 12-C( 2 2 1)
13-R( 0 0 2) 14-C( 1 0 2) 15-R( 2 0 2) 16-C( 1 1 2)
17-C( 2 1 2) 18-R( 2 2 2)
ERROR **** KLGCLS **** OPERATION LOST IN LITTLE GROUP K = 1

CrTaO4_SG136_SIC5_FREQ.d3
CrTaO4_SG136_SIC5_FREQ.f9
CrTaO4_SG136_SIC5_FREQ.outp

Electron Charge Density Analysis
aerbaundefined

Excellent, thank you for the quick feedback.

Response Properties (CPHF/KS)
CaesarSaladundefined

Hi Giacomo
Now that you pointed that out... I can see that my launch script was at fault indeed. I wasn't actually passing the correct file name to the launch script. It is running well now, thanks a lot!
C.

Other Questions
leszek_malecundefined

Hi Lorenzo,

It is quite non-intuitive, but it works properly. Thank you very much.

Best regards,
Leszek

Single-Point Calculations
job314undefined

Also, is there a way to restart calculations since I want to run for a series of increasing temperatures?

Harmonic and Anharmonic Lattice Dynamics and Thermodynamics
Chhatraundefined

Thankyou so much for your guidance. I will try!

Other Questions
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
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

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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.

Events
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

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

    Single-Point Calculations
    Basis Sets
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    Harmonic and Anharmonic Lattice Dynamics and Thermodynamics
    Vibrational Spectroscopies: IR, Raman, INS
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    piquiniundefined

    Dear Silvia, thank you very much for your help. Using the EXTERNAL and the .gui file solved my problem

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    TOPOND
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    Luzundefined

    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

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    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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    fbodoundefined

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

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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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  • 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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