World

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.  8)
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 CRYSTAL members,

I was trying to run a band job and the task finish correctly but i dint find the .DATA. Since I guess the problem is related to the path and number of k-points (need higher number based on the 197 band level of present gap), I was trying to use the d3 file generated with CRYSTALLine and it also says " the requested array has an inhomogeneous shape after 1 dimension.
These is the last printed outp section:

CORE DENSITY MATRIX CALCULATION
 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT NEWK        TELAPSE       36.20 TCPU       36.18
 WARNING **** F90MAIN3 **** BF SYMMETRY ADAPTED-INFO MODIFIED BY BAND-CALL NEWK


 *******************************************************************************
 *                                                                             *
 *  BAND STRUCTURE                                                             *
 *  Gd hcp band structure                                                      *
 *  FROM BAND 175 TO BAND 225                                                  *
 *  TOTAL OF1000 K-POINTS ALONG THE PATH                                       *
 *                                                                             *
 *******************************************************************************

 LINE  1 ( 0.00 0.00 0.50: 0.50 0.00 0.50) IN TERMS OF PRIMITIVE LATTICE VECTORS
 174 POINTS - SHRINKING_FACTOR2076
 CARTESIAN COORD. ( 0.000 0.000 0.121):( 0.246 0.000 0.121) STEP  0.0014


 LINE  2 ( 0.50 0.00 0.50: 0.50 0.00 0.00) IN TERMS OF PRIMITIVE LATTICE VECTORS
  85 POINTS - SHRINKING_FACTOR1020
 CARTESIAN COORD. ( 0.246 0.000 0.121):( 0.246 0.000 0.000) STEP  0.0014


 LINE  3 ( 0.50 0.00 0.00: 0.00 0.00 0.00) IN TERMS OF PRIMITIVE LATTICE VECTORS
 173 POINTS - SHRINKING_FACTOR2076
 CARTESIAN COORD. ( 0.246 0.000 0.000):( 0.000 0.000 0.000) STEP  0.0014


 LINE  4 ( 0.00 0.00 0.00: 0.00 0.00 0.50) IN TERMS OF PRIMITIVE LATTICE VECTORS
  85 POINTS - SHRINKING_FACTOR1020
 CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.000 0.121) STEP  0.0014
at Oct 17 17:37:02 CET 2026
Contents of temporary directory:
total 430820
-rw-r--r-- 1 majouri-abdelkader majouri-abdelkader 163747136 Oct 17 17:36 fort.10
-rw-r--r-- 1 majouri-abdelkader majouri-abdelkader    562056 Oct 17 17:35 fort.11
-rw-r--r-- 1 majouri-abdelkader majouri-abdelkader   9291720 Oct 17 17:36 fort.13
-rw-r--r-- 1 majouri-abdelkader majouri-abdelkader    562056 Oct 17 17:35 fort.3
-rw-r--r-- 1 majouri-abdelkader majouri-abdelkader   5121544 Oct 17 17:37 fort.61
-rw-r--r-- 1 majouri-abdelkader majouri-abdelkader   4361920 Oct 17 17:37 fort.62
-rw-r--r-- 1 majouri-abdelkader majouri-abdelkader 256761064 Oct 17 17:36 fort.8
-rw-r--r-- 1 majouri-abdelkader majouri-abdelkader    731404 Oct 17 17:35 fort.9~~

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

HI all, admittedly I am running these large frequency jobs and they run out of queue and I can't restart them, there is always some problem, this one is io error, hard to troubleshoot

FREQINFO.DAT output.out TENS_RAMAN.DAT INPUT.d12

Hello!
I'm having trouble calculating the elastic tensor using the ELASTCON keyword.
Every time, the calculation stops at STRAIN MATRIX 3
The structure's geometry has been pre-optimized.
Could you tell me what the problem might be and if it can be fixed?
INPUT.d12
fort34.txt
fort87.txt

Is there a way to estimate the necessary RAM to run a job, given specifications of this job as: number and types of atoms in the assymetric unit cell, basis sets, exchange and correlation functional, number of k-points, MPI tasks and number of threads?

Dear CRYSTAL Team,

Recently I have encounered an issue while using CRYSTAL software. My jobs get stuck at cell and coordinate opimization stage, the job status show 'running' but out file and temporary files are not being updated for days. Could you tell me what might be causing this issue and how do I resolve this?

I am sharing my input file and .out file for reference, please find attached documents.

Thank you
GO4O3-th.d12 GO4O3-th.out

I am sorry for the ignorant question:

what is the purpose of MOLEBSSE keyword (I mean I know what is the purpose, I am confused about its usability)? I am running a classical CRYSTAL and MOLECULE calculation (extracted from CRYSTAL at crystalline geometry) and the same MOLECULE extracted from crystal and optimized to calculate the formation energy (E(crystal)-n*E(molecule)) and strain energy (E(molecule in crystalline geometry)-E(optimized molecule)). For the fully optimized molecule (to get lattice or cohesive energy) I extract the unit with the keyword MOLECULE the molecule that composes the crystal, and optimize it. No MOLEBSSE needed here.

BUt then I would also like to see this "strain" energy, e.g. how much that molecule reorganizes from the crystalline geometry during optimization in a gas phase. But for that, I can again do single point with MOLECULE extraction from a crystal, compare that with fully optimized molecule and I am done. MOLECULE keyword generates a single molecule in gas phase. There are no neighboring molecules (that would contribute their basis sets which can be corrected with BSSE) when one uses MOLECULE keyword. So why have MOLEBSSE here? I knew why but I somehow lost it when I was thinking about it, sorry

Jonas

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

Glycine 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".

It seems that 'BASISSET' was not parsed properly.
Do I do anything wrong? Or has anyone seen this issue before?

I generated a nanotube from a slab. After optimizing I would like to use the symmetry of the nanotube and (only) the atoms of the assymetric unit in additional calculations. However, by getting the coordinates of the atoms of the assymetric cell in the output, and using the group as identified through the symmetry operations in the .gui file, the supercell generated (when looking at it in the crysplot) is not what I expected. There are some atoms very close to each other. Is there a robust way to select the atoms of the assymetric cell and the symmetry group in order to proceed with further calculations? Or, what I am doing wrong?

Hello,

I have performed a topological calculation using the TRHO keyword. In my output file, within the "CRITICAL POINTS FOUND" section, I notice that some atoms or sites are labeled as "PS" instead of a chemical symbol. The "PS" label is associated with a (3,-1) critical point.
Could anyone please explain what the "PS" label stands for and how to interpret it? If "PS" represents an atom, is there any way to determine which atom it is?

It is worth mentioning that I used a pseudopotential for one of the atoms in my system. Please find below the relevant section of my output file, as well as the input file used for the calculation.

Thank you in advance for your help.

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

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.

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

Dear developers,

I tried to add the D3-BJ correction to HISS and PBESOL0 functionals using the DFTD3 section, as D3 is not implemented automatically in the CRYSTAL code by the addition of "-D3" for these functionals. I used such SCF section:

DFT
HISS
SPIN
XXLGRID
END DFT
DFTD3
VERSION
4
S6
1.0000
S8
1.6112
A1
0.0000
A2
7.3539
END
SPINLOCK
24 30
SHRINK
4 4
TOLINTEG
10 10 10 10 20
TOLDEE
9
MAXCYCLE
1000
EXCHSIZE
90000000
BIPOSIZE
90000000
FMIXING
40
POSTSCF
PPAN
END SCF

The same implementation works properly if the keyword HISS is changed to PBE0 or CAM-B3LYP, but not for PBESOL0. For HISS and PBESOL0 computations immediately crash. Is there a method to work around this problem?

I have a paper revisions requested and they asked for stability calculations. I found a similar paper, they used MD calculations. Thier plot are shown below and they talk about atomic vibrations and Dulong-Petit law. I was wondering if that has anything to do with lattice dynamics of any sort I can calculate in CRYSTAL to measure this equilibrium point before phase transition occurs? So not necessarily the method in the paper below, but something similar that show molecular stability with a temperature in a similar fashion?

Thank you

Dear User!

Could someone please help me understand what the number ‘67 501’ in the INPUT section is used for?
NEWK
3 3
1 1
67 501
LOCALI
END
ORBITALS
Corundum-CMOs
1
1
END
EN

Thank you

Hello,

I get this error after optimising the geometry of one of solid solution structures:

[SYMMETRY ALLOWED INTERNAL DEGREE(S) OF FREEDOM: 6
TOTAL NUMBER OF PARTNERS = 2
NUMBER OF THE FIRST COMPONENT = 2
STAR VECTOR = 1
IRREDUCIBLE REPRESENTATION = 1
ERROR **** CLSEGV **** NOT PAIRING AT K = 7
----------------------------------------------------------------]

The optimization starts as expected, but after reaching convergence criteria and going for FINALRUN calculations stops. Using obtained geometry for OPTGEOM restart or FREQCALC results in this error. All other 8 solid solutions were optimized smoothly.

CrTaO4_SIC4_FREQ.out
CrTaO4_SIC4.f34
CrTaO4_SIC4.out