Hello.

If I want to run a calculation with ATOMSPIN 1 for an ion that has no unpaired electrons in its valence orbitals (as defined in its basis set), should I define a new basis set for it ?

For example, I have a basis set for Oxygen 2- that is closed shell, and I'd like to force crystal to see it as O1- from the very beginning.

Should I write a new basis set for it or can I simply just use ATOMSPIN with the same basis set as for O2-?

Thanks a lot!

Chris

Hi!
I want to calculate the electric field gradient using POTC keyword (with CRYSTAL14) and am confused about the output. From the convention, the EFG components value should follow |CC|>|BB|>|AA|, which is not the case here. So my question is, can I consider the coordinate system to have an issue and just sort the output values to fulfill the convention and "rotate" the coordinate axes "by hand", or how should I interpret the output?

Thank you for your help!

TOTAL ELECTROSTATIC POTENTIAL

 3  POINT  COORDINATES      V0           V1(Z)        V1(X)        V1(Y)

1 1.9790 2.3308 1.8870 -2.43511E+01 -1.44599E-04 -3.08862E-02 -2.33966E-02
2 -7.8558 -3.2175 1.8921 -2.75956E+01 3.35688E-05 -1.79861E-03 -5.24897E-03
3 -2.4880 0.9348 1.8905 -5.97785E+01 3.49451E-05 1.44597E-02 -8.08926E-03

TRACELESS ELECTRIC FIELD GRADIENT TENSOR

POINT 1 POSITION 1.9790 2.3308 1.8870

TENSOR IN ORIGINAL CARTESIAN AXES
XX -4.074007E-02 YY 1.062909E-02 ZZ 3.011098E-02 XY -3.411483E-02 XZ -7.494557E-05 YZ -2.045206E-04

TENSOR IN PRINCIPAL AXES SYSTEM
AA -5.775846E-02 BB 2.763815E-02 CC 3.012031E-02

PRINCIPAL AXES
X Y Z
A 8.948364E-01 4.463906E-01 1.802221E-03
B -4.456747E-01 8.931575E-01 6.036308E-02
C 2.533584E-02 -5.481828E-02 9.981749E-01

ANGLES BETWEEN PRINCIPAL AXES AND ORIGINAL AXES (DEGREES)
X Y Z
A 26.512576 63.487657 89.896740
B 116.466512 26.727256 86.539347
C 88.548208 93.142432 3.462197

Hello, I'm trying to calculate the bulk modulus of elasticity for a solid. I'm entering the following part of text in a *d.12 file:
...
EOS
RANGE
0.99 1.01 3
PRANGE
0 10 5
END
....
DFT
PBE
END
TOLINTEG
7 7 7 7 14
TOLDEE
9
MAXCYCLE
200
SHRINK
6 6
FMIXING
70
PPAN

The calculation results return an error:
" ERROR **** SCF **** SG_IRR ALLOCATION ERROR: ALREADY ALLOCATED"

Could you tell me what's wrong and what to do?
Thank you.

Hello, i I tried to calculate the molecular orbitals: "Crystalline Orbitals (COs) - Canonical Orbitals". I have the fort.9 file ready with the following .d3 file :
NEWK
8 8
1 0
ORBITALS
Pd_Cu_Act
1
0
END
END
After some time, in outfile an error appears:
ERROR **** F90MAIN3 **** KEYWORD ORBITALS NOT ALLOWED
Could you help which problem is this?

I want to build the carbon nanotube supercell with keyword “supercell ”， unfortunately， the crystal reports errors：“**** MULTIP **** SYMMOPS DO NOT FORM A GROUP ”
the INPUT file:
TEST07_1 - armchair C NANOTUBE - 6-21G, PBEsol
SLAB
77
2.47
1
6 -0.33333333333 0.33333333333 0.
SWCNT
5 5
supercell
2
end

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

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.

Dear all, what is the purpose of the phonon dispersion calculations according to the tutorial? What is the effect we are seeing, going beyond the gamma point?

https://tutorials.crystalsolutions.eu/tutorial.html?td=thermo&tf=thermo2#phonon

More importantly, how do I set it up properly? What size SCELPHONO should I be after? Is the point to have all of my crystals about the same atoms in the generated SCELPHONO for appropriate comparison? I was perusing the tutorial but I could not quite understand the purpose or the correct setup of SCELPHONO

thank you

Jonas

I am used to seeing 3 zero frequency modes in the crystal frequency calculation output. This urea crystal calculation has only two - I was wondering why and can I use this outcome for thermodynamics calculations with this missing mode

MODES         EIGV          FREQUENCIES     IRREP  IR   INTENS    RAMAN
             (HARTREE**2)   (CM**-1)     (THZ)             (KM/MOL)
    1-   2   -0.1181E-19      0.0000    0.0000  (E  )   A (     0.00)   A
    3-   3    0.2094E-19      0.0000    0.0000  (B2 )   A (     0.00)   A
    4-   4    0.1254E-06     77.7189    2.3300  (B1 )   I (     0.00)   A
    5-   5    0.2460E-06    108.8462    3.2631  (A2 )   I (     0.00)   I
    6-   7    0.3349E-06    127.0111    3.8077  (E  )   A (     0.00)   A
    8-   8    0.4355E-06    144.8406    4.3422  (A1 )   I (     0.00)   A
    9-  10    0.6407E-06    175.6769    5.2667  (E  )   A (     0.00)   A
   11-  12    0.1108E-05    230.9837    6.9247  (E  )   A (     0.00)   A
   13-  13    0.4844E-05    483.0526   14.4816  (B1 )   I (     0.00)   A
   14-  14    0.6693E-05    567.8172   17.0227  (A1 )   I (     0.00)   A
   15-  16    0.6926E-05    577.5886   17.3157  (E  )   A (     0.00)   A
   17-  17    0.7310E-05    593.3990   17.7897  (B2 )   A (     0.00)   A
   18-  19    0.7970E-05    619.6054   18.5753  (E  )   A (     0.00)   A
   20-  20    0.8638E-05    645.0548   19.3383  (A2 )   I (     0.00)   I
   21-  21    0.1067E-04    717.0169   21.4956  (B1 )   I (     0.00)   A
   22-  22    0.1286E-04    787.0371   23.5948  (A2 )   I (     0.00)   I
   23-  24    0.1322E-04    798.0946   23.9263  (E  )   A (     0.00)   A
   25-  26    0.1420E-04    826.9504   24.7914  (E  )   A (     0.00)   A
   27-  27    0.2232E-04   1036.9495   31.0870  (B2 )   A (     0.00)   A
   28-  28    0.2251E-04   1041.3084   31.2176  (A1 )   I (     0.00)   A
   29-  30    0.2535E-04   1105.1276   33.1309  (E  )   A (     0.00)   A
   31-  31    0.2780E-04   1157.1639   34.6909  (B2 )   A (     0.00)   A
   32-  32    0.3003E-04   1202.7304   36.0569  (A1 )   I (     0.00)   A
   33-  34    0.4803E-04   1521.0625   45.6003  (E  )   A (     0.00)   A
   35-  35    0.4892E-04   1535.0190   46.0187  (A1 )   I (     0.00)   A
   36-  36    0.5334E-04   1602.8976   48.0537  (B2 )   A (     0.00)   A
   37-  38    0.5717E-04   1659.4784   49.7499  (E  )   A (     0.00)   A
   39-  39    0.5840E-04   1677.2645   50.2831  (A1 )   I (     0.00)   A
   40-  40    0.6098E-04   1713.8726   51.3806  (B2 )   A (     0.00)   A
   41-  42    0.2380E-03   3386.0936  101.5125  (E  )   A (     0.00)   A
   43-  43    0.2424E-03   3416.7391  102.4313  (A1 )   I (     0.00)   A
   44-  44    0.2438E-03   3426.7219  102.7305  (B2 )   A (     0.00)   A
   45-  46    0.2612E-03   3547.0252  106.3371  (E  )   A (     0.00)   A
   47-  47    0.2614E-03   3548.4246  106.3791  (A1 )   I (     0.00)   A
   48-  48    0.2657E-03   3577.3918  107.2475  (B2 )   A (     0.00)   A

urea.out

Dear Crystal Users and Developers,

I am currently studying the electronic properties of a 2D Janus monolayer, using CRYSTAL17. I am interested in visualizing the spatial localization of the Valence Band Maximum (VBM) and Conduction Band Minimum (CBM) to confirm charge separation across the Janus surfaces.
My system is a semiconductor with a direct band gap at the
K point. I would like to generate 3D electron density maps (isosurfaces) for these specific bands only.

Any guidance or example .d3 inputs for band-specific density plotting would be greatly appreciated.
Thank you for your time and help.

Best regards,
Chhatra Subba

Hi,
I am a CRYSTAL23 user. I performed the computation of Raman intensities of some crystals. I wonder how to get the values of the Raman tensor? I read a copy of the TENS_RAMAN.DAT file, but I don't known how these data are defined. I assume that each row corresponds to a phonon mode and the columns are subsequently the xx, xy, xz, yy, yz, and zz componesnts of the Raman tensor, am I right? I found that the computed polarized Raman intensities are consistent with the space group of the crystal, but the Raman tensors are not, given the tensors are all non-zero. Can you please tell me how to get the data of Raman tensor from the output and tell me the unit of the Raman tensor CRYSTL23 used? Thanks a lot!

Hello.

Is there a way in CRYSTAL23 to output the full Kohn–Sham potential of the periodic cell? Or alternatively each component separately (nuclear potential + hartree + XC potential) Ideally in a periodic cell, maybe exported as a cube or grid file?

Thanks in advance,

Chris

Hi. Not sure where to ask this, but in the SCFOUT.log file there is a section at the end titled "TOTAL ATOMIC SPINS " and it shows the spin on each ionic site; I'm curious if these are in units of the Bohr magneton by any chance? And how are they calculated inside Crystal (roughly)? Thanks, Chris.

Dear CRYSTAL community,

The CRYSTAL Team is heading to Brazil!
Next week (26th Jan – 29th Jan 2026), we will be in Volta Redonda (Rio de Janeiro state) for the

QMMC 2026 will be hosted at the Universidade Federal Fluminense and it will be an exciting journey through quantum modelling of materials, covering a wide range of topics in computational chemistry and condensed matter physics.

We are truly excited to be in Volta Redonda and to share knowledge, experience, and, of course, to spread the CRYSTAL verb!

More information about the school can be found on the event website.

See you in Brazil!

I am performing Raman frequency calculations in CRYSTAL for a (26,0) carbon nanotube. The geometry and SCF dont converge correctly, and the vibrational calculation runs without crashing.

However, in the output I obtain:
SUM TENSOR OF THE VIBRATIONAL CONTRIBUTIONS TO THE STATIC POLARIZABILITY TENSOR

******************* -0.00000 0.00000
-0.00000 2575.62713 0.00000
0.00000 0.00000 2575.62713

What does the “***********” mean in this context ?
Or this is due of the not completed optimization ?

import CRYSTALClear.plot as CCplt
import matplotlib.pyplot as plt
from pathlib import Path

band_files = list(Path('.').rglob('BAND.DAT'))

bands = []

for index, band_file in enumerate(band_files):
    print(f'Processing: {band_file}')
    band = Properties_output().read_electron_band(str(band_file))
    bands.append(band)
    
    CCplt.plot_electron_band(
        band, 
        energy_range=[-0.7, 16], 
        linewidth=1.5, 
        figsize=(8,6), 
        k_labels=['Gamma','W','X','L','Gamma']
    )
    plt.show()


CCplt.plot_electron_band(
    bands, 
    energy_range=[-1, 16], 
    linewidth=1.5, 
    figsize=(9,7), 
    k_labels=['Gamma','W','X','L','Gamma']
)
plt.show()

END_OF_PYTHON

I cannot change the height of the lines marking the k-points on the band structure diagram.

#!/bin/bash

source /home/noctua-v2/miniconda3/bin/activate crystal
exec python - "$@" <<'END_OF_PYTHON'

from CRYSTALClear.crystal_io import Properties_output
import CRYSTALClear.plot as CCplt
import matplotlib.pyplot as plt


# DOSS.DAT path declaration
doss = 'DOSS.DAT'

# Crystal Object generation
doss = Properties_output().read_electron_dos(doss)

# Plot generation
CCplt.plot_electron_dos(doss, overlap=True, color=['mediumvioletred', 'yellow', 'indigo', 'red'], labels=['F$', 'Si$','Rb$', 'Total'], dos_range=[0,10])

plt.show()

I cannot change the y-axis grid on the DOS plot.

(base) noctua-v2@noctua-v2-X9DR3-F:~/Desktop/RSF/band$ ls
 BAND.DAT  'BAND STRUCTURE.jpeg'   fort.25   fort.87   fort.9   INPUT   OUTPUT

Can I use BAND.DAT as *.BAND and OUTPUT as *.out files in code?

from CRYSTALpytools.electronics import ElectronBand
from pymatgen.electronic_structure.plotter import BSPlotter

band = ElectronBand.from_file('*.DAT', 'OUTPUT')
pmgband = mgoband.to_pmg(labels=[r'$\Gamma$', 'W', 'X', 'L', r'$\Gamma$'])
bsplot = BSPlotter(pmgband)
bsplot.get_plot(ylim=(-10, 10), zero_to_efermi=True)

CsSrI3_Pm3m_BASISINPUT.out CsSrI3_Pm3m_BASISLIBRARY.out

I encountered an error with basis set library. Pseudopotential from internal library for iodine contains one extra line:
P4 TMS 0.0000000 0.0000000 0 0.0000000 0.0000000 0
which probably makes geometry optimization fail.

Maybe there is a way to fix or somehow modify internal basis set library? Really would like to keep my inputs short.

Here is an old input that caused malloc on two different computer systems (I think one of these was Cineca, but that one was run for me by my colleague). I do not need the result of this calculation anymore, but I was told to share it during Crystal school this autumn.
malloc.d3
sb_wyckoff_tzvp.f9

Hi,

I would like to obtain the irreducible representations of the eigenstates for a given crystal at each k-point. To do so, I am running properties with the following .d3 file:

NEWK
0 0
0 2
66 1
67 1
END

The output file (.outp) gives me the eigenvalues at each k-point with a label, for instance A'',A',E'',etc. In that same .outp file there is a list of character tables, which I assume that each character table corresponds to a k-point in order of appearance. However, the irreps that appear in the n-th character table do not correspond to the irreps that appear in the n-th set of eigenvalues, meaning that you can have an irrep labelled B3 in the eigenvalues but for the corresponding character table there is no B3 irrep. How can I identify what the irreps of the eigenstates actually are or how they transform under the symmetry operations of the little point group ?