So I am getting this conducting state on a simple insulating slab and double zeta basis set. Smearing also does not work, first step show insulating behavior and the next step simply sloshes back into conducting state. LEVSHIFT also does not work. I increased tolerances - still does not work... thank you for suggestions

Jb

TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 38.68 TCPU 27.82
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 210.11 TCPU 197.17
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 211.16 TCPU 198.21
NUMERICALLY INTEGRATED DENSITY 520.0000665560
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 214.45 TCPU 201.47
CYC 0 ETOT(AU) -5.433092205173E+03 DETOT -5.43E+03 tst 0.00E+00 PX 1.00E+00
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 214.55 TCPU 201.57
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 223.51 TCPU 210.13
INSULATING STATE
TOP OF VALENCE BANDS - BAND 260; K 4; EIG -3.6459029E-01 AU
TOP OF VALENCE BANDS - BAND 260; K 1; EIG -3.6561618E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 261; K 1; EIG -5.4169990E-02 AU
INDIRECT ENERGY BAND GAP: 8.4470 eV
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 223.93 TCPU 210.55
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 223.95 TCPU 210.57
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 400.73 TCPU 385.75
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 401.80 TCPU 386.81
NUMERICALLY INTEGRATED DENSITY 520.0000608459
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 405.15 TCPU 390.13
CYC 1 ETOT(AU) -5.425598620573E+03 DETOT 7.49E+00 tst 0.00E+00 PX 1.00E+00
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 406.19 TCPU 391.17
DIIS TEST: 0.14136E+02 AT SCF CYCLE 1 - MIX 30 %
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 408.41 TCPU 393.36
INSULATING STATE
TOP OF VALENCE BANDS - BAND 260; K 3; EIG -2.2132709E-01 AU
TOP OF VALENCE BANDS - BAND 260; K 1; EIG -2.2385187E-01 AU
BOTTOM OF VIRTUAL BANDS - BAND 261; K 3; EIG -2.2027347E-01 AU
DIRECT ENERGY BAND GAP: 0.0287 eV
BOTTOM OF VIRTUAL BANDS - BAND 261; K 1; EIG -2.1783865E-01 AU
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 408.82 TCPU 393.77
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 408.85 TCPU 393.79
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SHELLXN TELAPSE 589.22 TCPU 572.52
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MONMO3 TELAPSE 590.29 TCPU 573.58
NUMERICALLY INTEGRATED DENSITY 520.0000793911
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NUMDFT TELAPSE 593.60 TCPU 576.86
CYC 2 ETOT(AU) 1.309897924868E+04 DETOT 1.85E+04 tst 1.99E-01 PX 1.92E+02
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DIIS TELAPSE 594.50 TCPU 577.75
DIIS TEST: 0.59042E+05 AT SCF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FDIK TELAPSE 597.39 TCPU 580.62
POSSIBLY CONDUCTING STATE - EFERMI(AU) -2.0063335E-01 (RES. CHARGE 0.00E+00;IT.
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PDIG TELAPSE 597.80 TCPU 581.03
TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MOQGAD TELAPSE 597.82 TCPU 581.05

24kaw25, Wheeler B3LYP-D3/pob2-TZVP
SLAB
1
6.941300000000 6.048800000000 90.0000000000
116
12 0.000000000000 0.635070000000 7.673917144000
12 0.500000000000 0.364930000000 2.071943048000
7 0.000000000000 0.609540000000 3.622984158000
7 0.500000000000 0.390460000000 9.224958254000
1 0.000000000000 0.759940000000 3.094427258000
1 0.500000000000 0.240060000000 8.696401354000
1 0.000000000000 0.632050000000 4.646197412000
1 0.500000000000 0.367950000000 10.248171508000
1 0.879320000000 0.513920000000 3.398074084000
1 0.620680000000 0.486080000000 9.000048180000
1 0.379320000000 0.486080000000 9.000048180000
1 0.120680000000 0.513920000000 3.398074084000
1 0.000000000000 0.279550000000 9.554850664000
1 0.500000000000 0.720450000000 3.952876568000
1 0.000000000000 0.182760000000 8.058852376000
1 0.500000000000 0.817240000000 2.457242802000
1 0.882340000000 0.018940000000 6.340131146000
1 0.617660000000 0.981060000000 0.738157050000
1 0.382340000000 0.981060000000 0.738157050000
1 0.117660000000 0.018940000000 6.340131146000
1 0.795870000000 0.798940000000 9.837719736000
1 0.704130000000 0.201060000000 4.235745640000
1 0.295870000000 0.201060000000 4.235745640000
1 0.204130000000 0.798940000000 9.837719736000
1 0.677570000000 0.842940000000 8.468575104000
1 0.822430000000 0.157060000000 2.866601008000
1 0.177570000000 0.157060000000 2.866601008000
1 0.322430000000 0.842940000000 8.468575104000
1 0.751930000000 0.380470000000 6.186667384000
1 0.748070000000 0.619530000000 0.584693288000
1 0.251930000000 0.619530000000 0.584693288000
1 0.248070000000 0.380470000000 6.186667384000
1 0.680690000000 0.630540000000 6.048513546000
1 0.819310000000 0.369460000000 0.446539450000
1 0.180690000000 0.369460000000 0.446539450000
1 0.319310000000 0.630540000000 6.048513546000
15 0.000000000000 0.992450000000 0.635361846000
15 0.500000000000 0.007550000000 6.237335942000
8 0.000000000000 0.009990000000 2.188225566000
8 0.500000000000 0.990010000000 7.790199662000
8 0.000000000000 0.227470000000 0.000000000000
8 0.500000000000 0.772530000000 5.601974096000
8 0.815480000000 0.869250000000 0.164399422000
8 0.684520000000 0.130750000000 5.766373518000
8 0.315480000000 0.130750000000 5.766373518000
8 0.184520000000 0.869250000000 0.164399422000
8 0.000000000000 0.321630000000 8.585586666000
8 0.500000000000 0.678370000000 2.983612570000
8 0.000000000000 0.961380000000 6.819842098000
8 0.500000000000 0.038620000000 1.217868002000
8 0.775010000000 0.741730000000 8.897617498000
8 0.724990000000 0.258270000000 3.295643402000
8 0.275010000000 0.258270000000 3.295643402000
8 0.224990000000 0.741730000000 8.897617498000
8 0.795320000000 0.537080000000 6.309146776000
8 0.704680000000 0.462920000000 0.707172680000
8 0.295320000000 0.462920000000 0.707172680000
8 0.204680000000 0.537080000000 6.309146776000
12 0.000055181143 0.642423246648 18.952805694939
12 0.499968712070 0.359091331327 13.316951631404
7 0.999972419819 0.607922549871 14.811931178503
7 0.500032820915 0.374493259165 20.607875452763
1 0.999967775128 0.761035687659 14.285224372371
1 0.500024408367 0.231282387067 19.980070581145
1 0.000049335267 0.630999080449 15.834297557834
1 0.500035578757 0.323113627197 21.592895058969
1 0.878965402060 0.512403220987 14.584972088385
1 0.621417580147 0.473429110408 20.448901068640
1 0.378637955989 0.473419664325 20.449096362978
1 0.120958490217 0.512389524338 14.584662707152
1 0.000038262428 0.286971264697 20.839026174200
1 0.499976846001 0.719030459798 15.208615937423
1 0.000031652857 0.183720331388 19.368757970078
1 0.499962587461 0.812393898264 13.708071297047
1 0.881129385187 0.025384175065 17.701709365846
1 0.618303319337 0.976323476423 12.023082502655
1 0.381680681554 0.976326416490 12.023029151635
1 0.118902081576 0.025399879088 17.701715179654
1 0.808205372618 0.815305089745 21.141212571392
1 0.705829500597 0.198701057668 15.514284350783
1 0.294143703130 0.198674577330 15.514249459923
1 0.191805105872 0.815194713566 21.140381020646
1 0.673115382056 0.844941364529 19.846899953099
1 0.823923510617 0.151506479347 14.146206321119
1 0.176023131841 0.151469318362 14.146216910114
1 0.327023452141 0.845010844051 19.846534283710
1 0.750367862943 0.386439470346 17.517960498796
1 0.749049653505 0.616905692785 11.854132909652
1 0.250894103625 0.616910590766 11.854150510245
1 0.249431259009 0.386569920248 17.514616398008
1 0.679248141518 0.637305821880 17.359340307128
1 0.820585570635 0.365779754992 11.718391108508
1 0.179348008233 0.365782935954 11.718380956392
1 0.320603511775 0.637411081575 17.355827105892
15 0.999982619790 0.989769973894 11.912791195026
15 0.500034066777 0.010109737474 17.586160551526
8 0.999977130250 0.008378372796 13.482219637594
8 0.500051774355 0.985803116254 19.155427625100
8 0.999972597569 0.224666739494 11.289761779305
8 0.500062864578 0.777524735121 16.932581966277
8 0.815197855894 0.866439171059 11.462825873575
8 0.684945889534 0.134772823386 17.153151542429
8 0.315114506494 0.134773647764 17.153214140889
8 0.184779657134 0.866458207976 11.462864231870
8 0.000168617074 0.326193905357 19.885342783193
8 0.499945718642 0.674248819743 14.254174402631
8 0.000017024920 0.969882792128 18.193667353551
8 0.499990453186 0.031286049422 12.518851429605
8 0.773875725590 0.744231064657 20.285639546306
8 0.725152330839 0.252886404241 14.580031105178
8 0.274798811878 0.252853533207 14.580022853290
8 0.226270437836 0.744208214236 20.284780629094
8 0.793051733553 0.543556473262 17.649841236387
8 0.707489281917 0.460063723256 12.013962650601
8 0.292446148266 0.460065205509 12.013963248493
8 0.206746930953 0.543696608054 17.645732574538
FREQCALC
PREOPTGEOM
ATOMONLY
FRAGMENT
58
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58
ENDOPT
END
BASISSET
POB-DZVP-REV2
DFT
B3LYP-D3
XLGRID
END
TOLINTEG
8 8 8 10 20
MAXCYCLE
200
SHRINK
2 2
LEVSHIFT
5 1
BIPOSIZE
60202400
EXCHSIZE
60202400
TOLDEE
10
END

A silly question, I am getting ERROR **** INPBAS **** NO BASIS FUNCTION FOR ATOMIC NUMBER 0

and for the life of me I can't understand why, perhaps someone could help me please?

INPUT.d12

Dear Drmajouri2025,
Could you provide us your .d3, .outp, and eventually the .f9 or the related .d12, so that we can try to find the issue?

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.

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!

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

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?

Hello, aerba!
The method you proposed actually worked. Thank you very much for your help in resolving this issue.

Hi,

While there is no option to estimate the necessary memory, there are a couple of advanced printing options to monitor the memory used step-by-step throughout the calculation. Please, refer to the MEMOPRT and MEMOPRT2 keywords in the User's Manual.

Let me know if this helps,

Hi,

The input/output files you uploaded look fine. It is difficult for me to understand what happened.

Hi Jonas,

I see from your input that you are scanning along mode number 12 (with positive harmonic frequency of ~66 inverse centimeters). Have you tried scanning along mode 1 (with "negative" harmonic frequency of ~-14 inverse centimeters)?

Hi Filippo,
Thank you for jump in to help!
Glad to hear it works on your end. I did expect it to work as following the manual.

Here's the input glycine.d12 and output glycine.out files.
Uploading fort.7 file is not allowed here. It has two lines in it:

ERROR **** CRYSTA **** KEYWORD MTZVP     NOT ALLOWED
ERROR **** CRYSTA **** KEYWORD MTZVP     NOT ALLOWED

And there is a warning from the system as:

forrtl: warning (496): BACKSPACE is a no-op on a terminal device

This run was tested with slurm on 1 core on a 48-core machine with such commands:

#SBATCH --nodes=1
#SBATCH --ntasks=1
export OMP_STACKSIZE=16M
export OMP_NUM_THREADS=1
mpirun -np 1 MPPcrystalOMP < glycine.d12 > glycine.out

Since it worked on your end but not mine, I'm afraid it is because something was missing in the building. Is there any clue come to your mind?

Thanks,
Peng

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

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

Hello!

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

Spoiler

*** 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

Excellent, thank you for the quick feedback.

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.

Hi Lorenzo,

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

Best regards,
Leszek

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

Thankyou so much for your guidance. I will try!

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.