https://www.quanty.org/ 2026-04-18T00:33:59+00:00 https://www.quanty.org/ https://www.quanty.org/_media/wiki/dokuwiki.svg text/html 2025-11-20T02:30:20+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2025/clarification_on_calculation_restrictions?rev=1763605820&do=diff Clarification on Calculation Restrictions asked by Hamza (2025/02/25 08:56) Dear Quanty Developer, I have a question regarding the interpretation of the following restriction: CalcRestrictions = {NFermi, 0, {DeterminantString(NFermi,Index[“Ni_3d$$ p^{1}L^{2}d^{-2} $$$$ p^{1}L^{1}d^{-2} $$ text/html 2025-11-20T02:30:20+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2025/d4d_point_group?rev=1763605820&do=diff D4d point group asked by Miguel (2025/09/25 16:00) Dear all, I am trying to calculate a TM within D4d point-group, but I am not being able to properly write the Akm. Would it be possible to have this group added to the available point groups? preferably with C4 axis along z Best regards Miguel text/html 2025-11-20T02:30:21+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2025/dfttomlft_energy_definition_for_xps_calculation?rev=1763605821&do=diff DFTtoMLFT Energy definition for XPS calculation asked by Hamza (2025/01/28 12:53) Dear Quantum Developer, Inspired by the XAS script for DFTtoMLFT, we aim to calculate the XPS. Regarding the energy definitions, we encountered different scenarios. Let’s consider the following configurations: \( p^6L^{18}d^n \)\( p^5L^{18}d^n \)\( p \)\( p^6L^{17}d^{n+1} \)\[ 6x + 18y + ndz + \frac{nd(nd-1)U_{dd}}{2} + 6ndU_{pd} = 0 \]\[ 5x + 18y + ndz + \frac{nd(nd-1)U_{dd}}{2} + 5ndU_{pd} = 0 \]\[ 6x + … text/html 2025-11-20T02:30:19+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2025/difference_in_xas_spectra_calculated_using_quanty_and_crispy?rev=1763605819&do=diff Difference in XAS spectra calculated using Quanty and Crispy asked by Saki IMADA (2025/03/15 12:30) Dear Developers, I've calculated Ti4+ in Oh using the parameters for SrTiO3 in your paper (PRB 85,165113 (2012)). When I use Crispy, I can get a spectrum similar to that in the paper. However, I get a slightly different spectrum when I use an input file based on the one downloaded from the Tutorials page for the text/html 2025-11-20T02:30:20+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2025/different_settings_of_the_oh_point_group_appear_incorrect?rev=1763605820&do=diff Different settings of the Oh point group appear incorrect asked by ted trewick (2025/07/28 05:02) Dear developers, I've been trying to calculate energy levels in a crystal field, using the Akm terms for the crystal field found at <https://www.quanty.org/physics_chemistry/point_groups/oh/orientation_sqrt201z> for example. Confusingly, I have found that the energy of the ground state would change depending on the setting used, even when the crystal field was the only non-isotropic term (compari… text/html 2025-11-20T02:30:19+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2025/discrepancies_in_xas_spectra_of_ti4_between_different_crispy_versions?rev=1763605819&do=diff Discrepancies in XAS Spectra of Ti4+ between different Crispy versions asked by Raul Augusti (2025/10/21 18:14) Dear developers, I’ve been trying to simulate XAS spectra of Ti4+ with Oh symmetry using Crispy versions 0.7.3 and 0.8.0, but I’ve noticed that the resulting spectra are different even when the parameters are set identically. It’s not only shifts and broadening that differ, but the relative intensities of the peaks as well. Also, the input files for Quanty generated by both versions… text/html 2025-11-26T13:04:53+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2025/issue_with_different_orbital_counts_and_errors_in_blockbanddiagonalizer?rev=1764162293&do=diff Issue with Different Orbital Counts and Errors in BlockBandDiagonalizer asked by Hamza (2025/11/26 14:04) Dear Quanty developers, I am trying to calculate the XAS using the wannier approach as explained in the tutorial. My crystal structure contains two iron sites. Both sites have the same coordination number and the transition-metal neighbors are located at almost the same distances for both sites. text/html 2025-11-20T02:30:21+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2025/memory_allocation_errors?rev=1763605821&do=diff Memory allocation errors asked by River (2025/06/12 22:18) Hello, I've been running some fairly large models on a compute cluster, and after a few crashes due to running out of memory, I tried implementing the suggested memory management command “ulimit -v <number of KB RAM> text/html 2025-11-20T02:30:21+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2025/missing_c2_point_group?rev=1763605821&do=diff missing C2 point group asked by Miguel (2025/06/26 16:19) Hello, I am trying to calculate a very low symmetry XLD spectra with point group 2. I tried to get the C2 along y point group but although it shows available the page is empty. <https://www.quanty.org/physics_chemistry/point_groups/c2/orientation_y> How much different is this from the available C2 along z? Is it ok if I use that one and just rotate the light accordingly? text/html 2025-11-20T02:30:21+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2025/not_able_to_read_ctrl_file_and_hamr_file?rev=1763605821&do=diff Not able to read CTRL file and HAMR file asked by Rounak (2025/07/11 15:08) I am trying to create a TB hamiltonian from HAMR file, but Quanty is not able to read the CTRL file and HAMR file. How to solve this issue? text/html 2025-11-20T02:30:21+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2025/problem_with_co_2p_xps_simulation?rev=1763605821&do=diff Problem with Co 2p XPS simulation asked by Sayari Ghatak (2025/09/03 10:03) Hello everyone, I am trying to simulate Co³⁺ (3d⁶) 2p XPS spectra for LaCoO₃ using Quanty (v0.81 beta, running under Ubuntu/WSL). My goal is to compare experimental Co 2p spectra at different temperatures with CTM-style multiplet calculations (LS, IS, HS states). text/html 2025-11-20T02:30:22+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2025/problem_with_graphics.plot_on_linux_system?rev=1763605822&do=diff Problem with Graphics.Plot on Linux system asked by Ruiwen Xie (2025/03/12 09:50) Dear Prof. Haverkort, When I was running the Quanty script regarding the DMFT calculation, in specific, 06_Core_Level_Spectroscopy_DMFT.Quanty, with the lines Pl = Graphics.Plot(G, GammaL, GammaG, {{"Negate",true},{"plotRe",false},{"Frame",{{"Ymin",0},{"Ymax",30},{"Xmin",-4},{"Xmax",4},{"dYTick",5},{"dXTick",0.5},{"FontSize",0.03},{"YFormat","%3.0f"},{"XFormat","%3.1f"},{"XLabel","E [t]"},{"YLabel","G"}}}}) … text/html 2025-11-20T02:30:20+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2025/slater_integrals_and_soc_for_system_with_only_t2g_d_orbitals_l_eff_1?rev=1763605820&do=diff Slater integrals and SOC for system with only t2g d orbitals (l_eff = 1) asked by Stefano Agrestini (2025/09/22 18:59) Hi everyone, I would like to calculate the XAS and RIXS L3-edge of a trimer composed by two $4d^2$ ions and one $4d^3$ ion. I considered only pure ionic calculations (no ligands). But the calculations are still too heavy even for XAS. text/html 2025-11-20T02:30:22+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2025/understanding_of_onsite_energies_of_ed_and_el_in_multiplet_ligand_field_theory?rev=1763605822&do=diff Understanding of onsite energies of ed and eL in multiplet ligand field theory. asked by Ruiwen Xie (2025/03/04 14:42) Dear Prof. Haverkort and Quanty developer, I have a question regarding the way of interpreting the defined ed and eL in ligand field theory. text/html 2025-11-20T02:30:19+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2025/valence_band_photoemission_calculations?rev=1763605819&do=diff Valence band photoemission calculations asked by Paulius (2025/03/21 15:59) Dear Quanty developers, I have came across interesting case of cluster calculations of valence band XPS for VO2: <https://doi.org/10.1103/PhysRevB.78.075115> <https://doi.org/10.1103/PhysRevB.71.155102> In these papers, authors seemingly use a TMO6 cluster model to simulate the spectrum, but besides usual TM 3d and O 2p shell consideration, they also consider text/html 2025-11-20T02:30:20+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2025/xas_dipole_transition_operator_in_d3d?rev=1763605820&do=diff XAS dipole transition operator in D3d asked by 蘇筠娟 (2025/03/01 08:58) Excuse me, in D3d crystal field symmetry, the x,y,z axis have the different definition compared with Oh. So, I have the questions that what addition considerations are needed in calculating RIXS and XAS spectra with D3d symmetry besides the crystal field. I am not sure the following considerations are correct or not. First, find the rotation matrix from Oh to D3d, and use that rotation matrix to act on the position vector. … text/html 2025-11-20T02:30:22+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2025/zero_shift_in_crispy?rev=1763605822&do=diff Zero Shift in Crispy asked by Tim Burrow (2025/11/06 10:50) Hi all, A colleague of mine has recently approached me regarding the new file inputs generated by Crispy and we came across a new parameter. Within these new inputs there is a “ZeroShift” parameter that was not previously used.