https://www.quanty.org/ 2026-04-29T09:19:14+00:00 https://www.quanty.org/ https://www.quanty.org/_media/wiki/dokuwiki.svg text/html 2025-11-20T02:30:25+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/an_erorr_for_2p3d-rixs_calculations_of_a_3d0_system?rev=1763605825&do=diff An erorr for 2p3d-RIXS calculations of a 3d0 system asked by Saki IMADA (2024/06/02 05:07) Hello, I got an error for 2p3d-RIXS calculations for a 3d0 system in Oh when I included TXASz and or TXASzdag. I got reasonable results for the other transition operators, such as TXASx and TXASydag. There were no problems with 2p3d-PFY calculations. Also, no problems were found in the 2p3s-PFY and 2p3s-RIXS calculations. Moreover, no problems were observed in the other 3dn systems. But I got the follow… text/html 2025-11-20T02:30:26+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/broaden?rev=1763605826&do=diff Broaden asked by Maximilian Mellin (2024/04/24 15:50) Hello, Does Quanty use Gaussian/Lorentzian Product or Sum Form? text/html 2025-11-20T02:30:25+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/c3v_point_group_information?rev=1763605825&do=diff C3v point group information asked by Chamini Shammi Pathiraja (2024/03/15 17:50) I am using Quanty for my RIXS data simulations. This material has C3v point group and I couldn't find the AKM parameters (point group information ) for the C3v symmetry. Can you please share the C3v point group information? text/html 2025-11-20T02:30:24+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/calculationrestrictions_for_3d-tm_systems?rev=1763605824&do=diff CalculationRestrictions for 3d-TM systems asked by Saki IMADA (2024/10/09 04:59) Dear Developers, I have a question about CalculationRestrictions for 3d-TM systems. I found a related question, 'XAS M4,5 partial excitations' (2021/09/21 18:20). It was for a 4f (Ce) system. In your answer, text/html 2025-11-20T02:30:26+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/definition_of_density_matrix?rev=1763605826&do=diff Definition of density matrix asked by David Tam (2024/08/06 03:21) The Mathematica documentation states that the density matrix is constructed from Subscript[B, \[Rho]]=Flatten[Table[{SphericalHarmonicY[l,m,\[Theta],\[Phi]],SphericalHarmonicY[l,m,\[Theta],\[Phi]]},{m,-l,l}]] r[\[Theta],\[Phi]]== Subscript[B, \[Rho]]\[Conjugate] \[CenterDot] M \[CenterDot] Subscript[B, \[Rho]] text/html 2025-11-20T02:30:25+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/densitymatrixplot_in_mathematica_14?rev=1763605825&do=diff DensityMatrixPlot in Mathematica 14 asked by David Tam (2024/08/06 03:04) I have loaded the PlotTools package and received: Loaded the Quanty : Plot Tools Package - version 2021.4.6 However the first example on the help page for DensityMatrixPlot returns a white image, as well as all other examples I tried. Is there a default input to the plot command that needs to be changed for v14? text/html 2025-11-20T02:30:25+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/error_while_calculating_rixs?rev=1763605825&do=diff Error while Calculating RIXS asked by Galo Paez Fajardo (2024/03/19 18:40) Running Quanty on Windows I got this error when: “On entry to DSYEVDSafe minimumPrecisionMIA parameter number 5 had an illegal value” and “On entry to DSYEV Safe minimumPrecisionM parameter number 5 had an illegal value text/html 2025-11-20T02:30:26+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/formatting_issue_in_the_d3d_point_group_in_111_orientation?rev=1763605826&do=diff Formatting issue in the D3d point group in 111 orientation asked by Victor Porée (2024/12/13 15:57) Hi, The inputs for the d orbitals's crystal field parameters in D3d symmetry and 111 orientation has an issue, probably from a wrong formatting, causing faulty display. text/html 2025-11-20T02:30:26+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/from_dft_to_mlft_transition_operator_for_2p_x-ray_photoemission_spectra?rev=1763605826&do=diff From DFT to MLFT Transition Operator for 2p X-ray Photoemission Spectra asked by Hamza (2024/11/23 15:44) Dear Quanty Developers, I am currently following the tutorial from dfttolmft. While the tutorial provides an example for XAS calculations, I noticed there is no equivalent example for photoemission. text/html 2025-11-20T02:30:27+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/getting_one_rixs_map_adding_all_rixs_maps?rev=1763605827&do=diff getting one RIXS map adding all RIXS maps asked by Saki IMADA (2024/10/03 23:37) Dear Developers, Thank you for the great Workshop in Heidelberg 2024! I enjoyed learning there very much! It's a question on a RIXS map: how can I get one RIXS map synthesized from multiple maps? text/html 2025-11-20T02:30:23+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/ground_state_wave_function_plot?rev=1763605823&do=diff Ground state wave function plot asked by Stefano Agrestini (2024/07/11 22:49) Hi Maurits I have calculated the ground state (GS) of a 5d1 system with SOC and hybridization included. The ground state is the four fold degenerate J_eff = 3/2 state. I have been able to calculate the density matrix and I have plotted the orbitals, using your Mathematica package with the Quanty PlotTools. text/html 2025-11-20T02:30:22+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/how_to_print_and_save_the_oscillator_strengths?rev=1763605822&do=diff How to print and save the oscillator strengths ? asked by Meiyuan Guo (2024/04/18 00:10) Hi, How to save the oscillator strength to a file for plotting? Thanks! Meiyuan text/html 2025-11-20T02:30:26+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/installing_quanty_on_windows_arm_virtual_machine?rev=1763605826&do=diff Installing Quanty on Windows ARM Virtual Machine asked by Lee (2024/09/11 19:54) I'm trying to install Quabty on my Windows 11 ARM virtual machine (running on MacBook M2 chips) and the program would't open, is there a way to install it on Windows ARM virtual machine? Thanks! text/html 2025-11-20T02:30:24+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/lower_d3d_symmetry?rev=1763605824&do=diff Lower D3d symmetry asked by Miguel Carvalho (2024/06/25 16:03) Dear all, I am trying to calculate XAS Linear dichroism. I have tried to use D3d Setting Zy_A with no success. We think that it is necessary to further split egpi and egsigma, but I have been unsuccessful in writing the akm of such symmetry. Does anyone know how to build such crystal field? There is something similar done in this paper: text/html 2025-11-20T02:30:23+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/mixed_valence_compounds_-_xas_spectra?rev=1763605823&do=diff Mixed valence compounds - XAS spectra asked by Manuel Knauft (2024/08/16 15:21) Dear all, I am a PhD student trying to simulate XAS spectra of a mixed valence compound. The nominal electron count according to the stochiometry is 7.5, while DFT calculations show that the number of electrons on (one of) the ions is closer to 8.3. However, the text/html 2025-11-20T02:30:23+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/mlft_rotation_matrix_ytozmatrix_and_ligand_orbitals?rev=1763605823&do=diff MLFT Rotation Matrix (YtoZMatrix) and Ligand Orbitals asked by Hamza (2024/12/05 05:41) Dear Quanty Developer, Following the tutorial DFT to MLFT, I obtained the following after applying the rotation matrix: =================================== Number of atoms: 3 # 0 | Fe (26) at position {1.9832912, 1.9832912, 1.9832912} | 3d shell with 5 orbitals {d_{xy}, d_{yz}, d_{3z^2-r^2}, d_{xz}, d_{x^2-y^2}} # 1 | Ligand_1 (26) at position {1.9832912, 1.9832912, 1.9832912} | 3d shell … text/html 2025-11-20T02:30:23+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/non-zero_value_for_bz_and_psilist_1?rev=1763605823&do=diff Non-zero value for Bz and psiList[1] asked by Saki IMADA (2024/06/04 02:17) Hello, I have two questions. I edit the input files for NiO in the crystal field approximation to fit my materials. I acquire spectra under a non-magnetic field. Question 1: I think the reason for setting Bz as a non-zero small value is sorting the initial Hamiltonian from the lowest to the highest Sz values. Do I understand it correctly? text/html 2025-11-20T02:30:25+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/npsi_for_lf_calculations?rev=1763605825&do=diff Npsi for LF calculations asked by Saki IMADA (2024/10/13 13:29) Dear Developers, When I include ligand-to-metal charge transfer effects, how do I choose the number of the ground state wave function, Npsi? For example, for a 3d0 system with 2 configurations, 3d0 and 3d1L(-1), should I add the Npsi of the 3d1L(-1) to the Npsi(=1) of the 3d0? text/html 2025-11-20T02:30:24+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/quanty_not_reading_fplo_22.00_output?rev=1763605824&do=diff Quanty not reading FPLO 22.00 output asked by Marius Retegan (2024/04/17 14:36) As the title says, Quanty is stuck when calling `FileReadDresdenFPLO`. The FPLO output may have changed in the newer version. text/html 2025-11-20T02:30:22+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/regarding_which_version_is_good_for_me?rev=1763605822&do=diff Regarding which version is good for me asked by Poshan Kandel (2024/06/11 22:44) So I have MCR2015b installer, and 2024a matlab downloaded, which version of quanty should I download for me to run CTM4XAS smoothly? I have 8gb RAM, 128gb SSD 2019 Lenovo i5. I have also installed .net version 8. text/html 2025-11-20T02:30:27+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/rixs_simulation_error?rev=1763605827&do=diff RIXS simulation error asked by Galo Paez Fajardo (2024/03/19 18:49) I got this error when calculating RIXS On entry to DSYEV Safe minimumPrecisionM parameter number 5 had an illegal value On entry to DSYEVDSafe minimumPrecisionMIA parameter number 5 had an illegal value text/html 2025-11-20T02:30:23+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/spin_orbit_coupling_operator?rev=1763605823&do=diff Spin orbit coupling operator asked by Miguel Carvalho (2024/08/15 13:45) Dear All I am analyzing some XAS data using Quanty by doing a ligand calculation of a CoO6 cluster. In my output file I get a <l.s> value of -1.014 (<psi|l.s opperator|psi>), if I do branching ratio analysis in the corresponding spectra generated I get <l.s>~-1.17. at first I thought this is because I am doing a calculation at a temperature above 0 K, lowering the temperature in the simulated spectra leads to slightly … text/html 2025-11-20T02:30:27+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/unexpected_mixed_singlet_and_triplet_states?rev=1763605827&do=diff Unexpected mixed singlet and triplet states asked by Charles Cardot (2024/12/04 23:29) Hello, I was exploring how the Coulomb exchange coupling between different orbitals gives rise to states with different multiplicities. In this simplest non-trivial case (two unpaired electrons, one in each orbital) this should give rise to triplet and singlet states, where the triplet states have a <S^2> = 2 (s=1) and the singlet states have <S^2> = 0 (s=0). The code I used is shown below. text/html 2025-11-20T02:30:24+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/vacancies_calculation_with_quanty?rev=1763605824&do=diff Vacancies calculation with Quanty? asked by Ling Ye (2024/06/07 08:24) Dear Maurits, Hello! I was trying to see if there is spin on hBN with defects with the expectation value calculation of Quanty. However, for vacancies on hBN, I can't seem to define the spin-orbitals nicely. Is there a way to get pass that and still run the calculation with Quanty? text/html 2025-11-20T02:30:26+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2024/why_is_quanty_not_developed_for_4f_and_5f_atoms?rev=1763605826&do=diff Quanty for 4f and 5f atoms? asked by jiang min zhang (2024/08/01 12:59) Is there any difficulty to extend Quanty to cover these elements? I do not see any fundamental difference between 4f electrons and 3d electrons.