Hi @asche1 and @drjbarker,

My research has immensely benefited from your PyCrystalField program. Thank you so much for this wonderful CEF fitting program.

Currently, the PyCrystalField program has a general Hamiltonian with the CEF and Zeeman terms. I wish to suggest a feature of including the molecular field in the general Hamiltonian. The molecular field accounts for the ionic interactions within a mean-field framework.

In my master's thesis project, I implemented this feature by modifying the PyCrystalField program. I have briefly described the general Hamiltonian, and thus physical observables, in light of the molecular field in my master's thesis, see pages 15 - 16. To check that this feature works, I have tested it with CeAgSb2. The magnetization and susceptibility were accurately reproduced, see pages 20-21 of my master's thesis.

Also, the molecular field feature has been incredible in my research studies, leading to two peer-reviewed publications: CeCd3As3 and CeCd3P3 and CeCd0.67As2.

Please let me know if this new feature is something you would like to incorporate. If so, I am glad to hear your suggestions on what's next whether by way of creating a pull request.

Hi, I wonder if my data size is different, what kind of adjustment should I make to the code? Thanks!

Hi, I am trying to calculating CF eigenvalues of NdAlO3 system for Nd+3 ions. However, I am getting the error as following. Tried changing names of Nd+3, Nd etc for the central ion but couldn't succeed.

Would really appreciate your help. Providing my cif file as well.

`
data_global
_audit_creation_date 04/01/2023
_audit_creation_method "FullProf Suite"

PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number ?

_journal_date_recd_electronic ?
_journal_date_to_coeditor ?
_journal_date_from_coeditor ?
_journal_date_accepted ?
_journal_date_printers_first ?
_journal_date_printers_final ?
_journal_date_proofs_out ?
_journal_date_proofs_in ?
_journal_coeditor_name ?
_journal_coeditor_code ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM ?
_journal_name_full ?
_journal_year ?
_journal_volume ?
_journal_issue ?
_journal_page_first ?
_journal_page_last ?
_journal_paper_category ?
_journal_suppl_publ_number ?
_journal_suppl_publ_pages ?

_publ_contact_author_name ? # Name of author for correspondence
_publ_contact_author_address # Address of author for correspondence
; ?
;
_publ_contact_author_email ?
_publ_contact_author_fax ?
_publ_contact_author_phone ?

_publ_contact_letter
; ?
;

_publ_requested_journal ?
_publ_requested_coeditor_name ?
_publ_requested_category ?

loop_
_publ_manuscript_incl_extra_item
_publ_manuscript_incl_extra_info
_publ_manuscript_incl_extra_defn

Name Explanation Standard?

------ ----------- ---------

'_pd_proc_ls_prof_cR_factor' 'Prof. R-factor CORRECTED for background' no
'_pd_proc_ls_prof_cwR_factor' 'wProf.R-factor CORRECTED for background' no
'_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background' no
'_pd_proc_ls_prof_chi2' 'Chi-square for all considered points' no
'_pd_proc_ls_prof_echi2' 'Chi-2 for points with Bragg contribution' no

_publ_section_title
; ' La_0%'
;
_publ_section_title_footnote
;
;

loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
? #<--'Last name, first name'
; ?
;
; ?
;

_publ_section_synopsis
; ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_exptl_prep # Details of the preparation of the sample(s)
# should be given here.
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_references
; ?
;
_publ_section_figure_captions
; ?
;
_publ_section_acknowledgements
; ?
;

data_Rhombohedral

_chemical_name_systematic
; ?
;
_chemical_name_common ?
_chemical_formula_moiety ?
_chemical_formula_structural ?
_chemical_formula_analytical ?
_chemical_formula_iupac ?
_chemical_formula_sum ?
_chemical_formula_weight ?
_chemical_melting_point ?
_chemical_compound_source ? # for minerals and
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
nd+3 21.96100 2.52722 19.93390 0.19924 12.12000 14.17830
1.51031 30.87170 1.47588 -3.43100 10.93300
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
al+3 4.17448 1.93816 3.38760 4.14553 1.20296 0.22875
0.52814 8.28524 0.70679 0.20400 0.24600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2 4.75800 7.83100 3.63700 30.05000 0.00000 0.00000
0.00000 0.00000 1.59400 0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

_symmetry_cell_setting Trigonal
_symmetry_space_group_name_H-M 'R -3 c'
_symmetry_space_group_name_Hall '-R 3 2"c'

loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-y,x-y,z'
'-x+y,-x,z'
'-y,-x,z+1/2'
'-x+y,y,z+1/2'
'x,x-y,z+1/2'
'-x,-y,-z'
'y,-x+y,-z'
'x-y,x,-z'
'y,x,-z+1/2'
'x-y,-y,-z+1/2'
'-x,-x+y,-z+1/2'
'x+2/3,y+1/3,z+1/3'
'-y+2/3,x-y+1/3,z+1/3'
'-x+y+2/3,-x+1/3,z+1/3'
'-y+2/3,-x+1/3,z+5/6'
'-x+y+2/3,y+1/3,z+5/6'
'x+2/3,x-y+1/3,z+5/6'
'-x+2/3,-y+1/3,-z+1/3'
'y+2/3,-x+y+1/3,-z+1/3'
'x-y+2/3,x+1/3,-z+1/3'
'y+2/3,x+1/3,-z+5/6'
'x-y+2/3,-y+1/3,-z+5/6'
'-x+2/3,-x+y+1/3,-z+5/6'
'x+1/3,y+2/3,z+2/3'
'-y+1/3,x-y+2/3,z+2/3'
'-x+y+1/3,-x+2/3,z+2/3'
'-y+1/3,-x+2/3,z+1/6'
'-x+y+1/3,y+2/3,z+1/6'
'x+1/3,x-y+2/3,z+1/6'
'-x+1/3,-y+2/3,-z+2/3'
'y+1/3,-x+y+2/3,-z+2/3'
'x-y+1/3,x+2/3,-z+2/3'
'y+1/3,x+2/3,-z+1/6'
'x-y+1/3,-y+2/3,-z+1/6'
'-x+1/3,-x+y+2/3,-z+1/6'

_cell_length_a 5.31595(20)
_cell_length_b 5.31595(20)
_cell_length_c 12.9269(7)
_cell_angle_alpha 90.0000
_cell_angle_beta 90.0000
_cell_angle_gamma 120.000
_cell_volume 316.36(2)
_cell_formula_units_Z ?
_cell_measurement_temperature ?
_cell_special_details
; ?
;

_pd_spec_size_axial ? # perpendicular to
# equatorial plane
_pd_spec_size_equat ? # parallel to
# scattering vector
# in transmission
_pd_spec_size_thick ? # parallel to
# scattering vector
# in reflection

_pd_spec_mounting # This field should be
# used to give details of the
# container.
; ?
;
_pd_spec_mount_mode ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape ? # options are 'cylinder'
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology ?
_pd_char_colour ? # use ICDD colour descriptions

_pd_prep_cool_rate ?
_pd_prep_pressure ?
_pd_prep_temperature ?

_exptl_absorpt_coefficient_mu ?
_exptl_absorpt_correction_type ?
_exptl_absorpt_process_details ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?

_exptl_special_details
; ?
;

_pd_instr_location
; ?
;
_pd_calibration_special_details # description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature ?
_diffrn_source ? # Put here: 'rotating-anode X-ray tube' or similar
_diffrn_radiation_type 'X-ray'
_diffrn_source_target ? # Put here the chemical symbol of the anode

_diffrn_radiation_monochromator ?
_diffrn_measurement_device_type ?
_diffrn_measurement_method ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector ?
_diffrn_detector_type ? # make or model of detector
_pd_meas_scan_method ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details
; ?
;

_pd_meas_number_of_points 4410
_pd_meas_2theta_range_min 10.12231
_pd_meas_2theta_range_max 100.00002
_pd_meas_2theta_range_inc 0.020391

_refine_special_details
; ?
;

_pd_proc_ls_special_details
; ?
;

_pd_proc_ls_profile_function ?
_pd_proc_ls_background_function ?
_pd_proc_ls_pref_orient_corr
; ?
;

_pd_proc_ls_prof_R_factor 10.1703
_pd_proc_ls_prof_wR_factor 13.7360
_pd_proc_ls_prof_wR_expected 12.2391

_pd_proc_ls_prof_cR_factor 26.3022
_pd_proc_ls_prof_cwR_factor 24.4074
_pd_proc_ls_prof_cwR_expected 21.7474

_pd_proc_ls_prof_chi2 1.2596
_pd_proc_ls_prof_echi2 1.2367

_refine_ls_R_I_factor 5.1999
_refine_ls_number_reflns 90
_refine_ls_number_parameters 16
_refine_ls_number_restraints 0

_pd_proc_2theta_range_min 10.1860
_pd_proc_2theta_range_max 100.0637
_pd_proc_2theta_range_inc 0.020391
_pd_proc_wavelength 1.540560

_pd_block_diffractogram_id ? # The id used for the block containing
# the powder pattern profile (section 11)

_pd_proc_info_excluded_regions ?
_pd_proc_info_data_reduction ?

_computing_data_collection ?
_computing_structure_solution ?
_computing_structure_refinement FULLPROF
_computing_molecular_graphics ?
_computing_publication_material ?

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Nd 0.00000 0.00000 0.25000 -0.0037 1.00000 Uiso Nd+3
Al 0.00000 0.00000 0.00000 -0.0037 1.00000 Uiso Al+3
O 0.5449(16) 0.00000 0.25000 -0.0037 1.00000 Uiso O-2

_geom_special_details ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

`

Thanks

When I tried running PyCrystalField.py I got hit with an error: "cannot import name 'jitclass' from 'numba' (C:\Users\CC\AppData\Local\Programs\Python\Python37\lib\site-packages\numba_init_.py)"

I was able to fix it by following the recommendation on this website (https://128mots.com/index.php/en/2021/03/01/cannot-import-name-jitclass-from-numba-opt-conda-lib-python3-7-site-packages-numba-__init__-py/) changing "from numba import jitclass" to "from numba.experimental import jitclass"

Hi!
Are there any magnetization examples?
Thanks a lot in advance,
Sabrina

Hello,

thanks for building this project! I have the impression that the set of magnetic ions is limited -- specifically there are only tri-valent rare-earths included. Is it possible to include support for others, e.g. Eu2+?

Thanks!

As shown in the screen shot. The reading CIF cannot run well with structure that contains overlapping atoms (K and Ba here).

Attached is the output and traceback

`Importing atoms
9 atoms added
.cif import complete.
No mag_ion ion listed, assuming Yb is the central ion.
Central ion: Yb3+ at [0.0, 0.0, 0.0]
AAAH! There is a super-close atom. Removing it...
Nearest ligand: Ba3+
Identified 2 Ba3+ ligands.
Found 2 fold axis about [1. 0. 0.]
No mirror planes; using [1. 0. 0.] as Z axis.

�[44m Axes for point charge model (in ABC space):
X axis = [-0.5 -1. 0. ]
Y axis = [ 0. 0. -1.]
Z axis = [1. 0. 0.] �[0m

 �[43m WARNING: there is no mirror symmetry along the Y axis, so 

�[0m �[43m we must inlcude the -m terms, and the eigenkets will be complex.�[0m

Creating a point charge model...
B_2 -2 = -0.0
B_2 -1 = -0.0
B_2 0 = 1.10592292
B_2 1 = -0.0
B_2 2 = 3.31776875
B_4 -4 = 0.0
B_4 -3 = 0.0
B_4 -2 = 0.0
B_4 -1 = 0.0
B_4 0 = 0.00114618
B_4 1 = 0.0
B_4 2 = 0.00764123
B_4 3 = 0.0
B_4 4 = 0.01337215
B_6 -6 = -0.0
B_6 -5 = -0.0
B_6 -4 = -0.0
B_6 -3 = -0.0
B_6 -2 = -0.0
B_6 -1 = -0.0
B_6 0 = 3.77e-06
B_6 1 = -0.0
B_6 2 = 3.957e-05
B_6 3 = -0.0
B_6 4 = 4.748e-05
B_6 5 = -0.0
B_6 6 = 8.705e-05
Central ion: Yb3+ at [0.0, 0.0, 0.0]
AAAH! There is a super-close atom. Removing it...
Nearest ligand: Ba3+
Identified 2 Ba3+ ligands.
Found 2 fold axis about [1. 0. 0.]
No mirror planes; using [1. 0. 0.] as Z axis.

�[44m Axes for point charge model (in ABC space):
X axis = [-0.5 -1. 0. ]
Y axis = [ 0. 0. -1.]
Z axis = [1. 0. 0.] �[0m

 �[43m WARNING: there is no mirror symmetry along the Y axis, so 

�[0m �[43m we must inlcude the -m terms, and the eigenkets will be complex.�[0m

Creating a point charge model...
B_2 -2 = -0.0
B_2 -1 = -0.0
B_2 0 = 1.10592292
B_2 1 = -0.0
B_2 2 = 3.31776875
B_4 -4 = 0.0
B_4 -3 = 0.0
B_4 -2 = 0.0
B_4 -1 = 0.0
B_4 0 = 0.00114618
B_4 1 = 0.0
B_4 2 = 0.00764123
B_4 3 = 0.0
B_4 4 = 0.01337215
B_6 -6 = -0.0
B_6 -5 = -0.0
B_6 -4 = -0.0
B_6 -3 = -0.0
B_6 -2 = -0.0
B_6 -1 = -0.0
B_6 0 = 3.77e-06
B_6 1 = -0.0
B_6 2 = 3.957e-05
B_6 3 = -0.0
B_6 4 = 4.748e-05
B_6 5 = -0.0
B_6 6 = 8.705e-05
Central ion: Yb3+ at [0.0, 0.0, 0.0]
Nearest ligand: Ba3+
Identified 2 Ba3+ ligands.
Found 2 fold axis about [1. 0. 0.]
No mirror planes; using [1. 0. 0.] as Z axis.

�[44m Axes for point charge model (in ABC space):
X axis = [-0.5 -1. 0. ]
Y axis = [ 0. 0. -1.]
Z axis = [1. 0. 0.] �[0m

 �[43m WARNING: there is no mirror symmetry along the Y axis, so 

�[0m �[43m we must inlcude the -m terms, and the eigenkets will be complex.�[0m

Creating a point charge model...
B_2 -2 = -0.0
B_2 -1 = -0.0
B_2 0 = 1.10592292
B_2 1 = -0.0
B_2 2 = 3.31776875
B_4 -4 = 0.0
B_4 -3 = 0.0
B_4 -2 = 0.0
B_4 -1 = 0.0
B_4 0 = 0.00114618
B_4 1 = 0.0
B_4 2 = 0.00764123
B_4 3 = 0.0
B_4 4 = 0.01337215
B_6 -6 = -0.0
B_6 -5 = -0.0
B_6 -4 = -0.0
B_6 -3 = -0.0
B_6 -2 = -0.0
B_6 -1 = -0.0
B_6 0 = 3.77e-06
B_6 1 = -0.0
B_6 2 = 3.957e-05
B_6 3 = -0.0
B_6 4 = 4.748e-05
B_6 5 = -0.0
B_6 6 = 8.705e-05
WARNING: more than one ligand position given...
outputting [[Ligands1, CFLevels1], [Ligands2, CFLevels2], [Ligands3, CFLevels3]]

�[0;31m---------------------------------------------------------------------------�[0m
�[0;31mValueError�[0m Traceback (most recent call last)
Cell �[0;32mIn[26], line 3�[0m
�[1;32m 1�[0m �[38;5;66;03m########### Import CIF file�[39;00m
�[0;32m----> 3�[0m YTOLig, Yb �[38;5;241m=�[39m cef�[38;5;241m.�[39mimportCIF(�[38;5;124m'�[39m�[38;5;124minput1.cif�[39m�[38;5;124m'�[39m)
�[1;32m 5�[0m �[38;5;66;03m# YTOLig, Yb = cef.importCIF('input2.cif', mag_ion='Co1',ionS=3/2,ionL=3, LS_Coupling=-22.34)�[39;00m

�[0;31mValueError�[0m: too many values to unpack (expected 2)`

`---------------------------------------------------------------------------
ValueError Traceback (most recent call last)
Cell In[26], line 3
1 ########### Import CIF file
----> 3 YTOLig, Yb = cef.importCIF('input1.cif')
5 # YTOLig, Yb = cef.importCIF('input2.cif', mag_ion='Co1',ionS=3/2,ionL=3, LS_Coupling=-22.34)

ValueError: too many values to unpack (expected 2)`