https://www.quanty.org/ 2026-04-29T09:26:46+00:00 https://www.quanty.org/ https://www.quanty.org/_media/wiki/dokuwiki.svg text/html 2025-11-20T02:30:18+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2022/about_double_counting_correction_in_dft-based_calculations?rev=1763605818&do=diff About double counting correction in DFT-based calculations asked by Roberto Fantin (2022/08/25 14:52) Dear all, I have a question regarding the example that uses FPLO to simulate NiO L-edge XAS found in the previous Heidelberg workshops (2019). I am working on photoelectron spectroscopy of cobaltates and nickelates and I am trying to use Quanty to perform cluster calculations starting from DFT calculations performed with Wien2k. By using Wien2wannier/wannier90 and some python coding, I can no… text/html 2025-11-20T02:30:17+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2022/dft_to_mlft_createatomicindicesdict_function?rev=1763605817&do=diff DFT to MLFT CreateAtomicIndicesDict function asked by Ruiwen Xie (2022/02/03 16:05) Dear Quanty developer, In the example given for CrF4 regarding DFT to MLFT part, Index, NFermi = CreateAtomicIndicesDict({"Cr_3d","Ligand_d","Ligand_p"},{{"Ligand",{"Ligand_d","Ligand_p"}}}) text/html 2025-11-20T02:30:17+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2022/experimental_conditions_in_crispy_not_working?rev=1763605817&do=diff Experimental conditions in Crispy not working asked by Rebeca Diaz (2022/07/29 15:21) Hi! I am trying to calculate the XAS spectra of Mn2+, 3+ and 4+ in Crispy and I installed Crispy in Windows. It seems to run ok but when I try to change the parameters in Experimental Conditions, nothing happens in the output and the parameters go back immediately to the default settings. Does someone have any idea why that might be? Could it be some problem with the installation? text/html 2025-11-20T02:30:17+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2022/i_unable_to_run_the_program?rev=1763605817&do=diff I unable to run the program asked by Jyoti Sahu (2022/02/05 18:33) I have downloaded crispy software. And I encountered an error (Ni2+_Oh_2p_XAS.lua:287: ERROR: first argument in NewOperator (Tx) is not recognized as a known operatortype See Help(“NewOperator text/html 2025-11-20T02:30:18+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2022/inconsistency_in_dfttomlft_crf4_tutorial_windows_10_vs_linux?rev=1763605818&do=diff Inconsistency in DFTtoMLFT CrF4 tutorial (Windows 10 vs Linux) asked by Sergei Butorin (2022/07/31 21:51) The DFTtoMLFT tutorial (using both output-DFT and script files coming with tutorial) for CrF4 produces quite different results when running it on Windows 10 (64bit) vs Ubuntu 18.04 (64bit) with binaries of the latest version downloaded from the Quanty website. Both the results for the ground state Hamiltonian (eigenvalues) and Cr L2,3 XAS spectra are different. Furthermore, the calculated … text/html 2025-11-20T02:30:17+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2022/input_from_dft?rev=1763605817&do=diff Input from DFT asked by Karel Carva (2022/05/26 11:38) Dear developers, Is there an example Quanty script for reading Hamiltonian from DFT codes like WIEN2k, or generally from Wannier representation? It seems that the relevant page on Quanty web about this is empty ( text/html 2025-11-20T02:30:18+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2022/install_quanty_in_mac?rev=1763605818&do=diff Install Quanty in Mac asked by Chamini Shammi Pathiraja (2022/07/29 07:50) Hi, I am trying to install Quanty in my new Macbook. I have installed Quanty according to the instructions, but when I tried to run it, there is an error message “ command not found:Quanty”. text/html 2025-11-20T02:30:18+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2022/pd_hybridization_parameters_of_d3d_in_relation_to_vt2g_and_veg_with_oh?rev=1763605818&do=diff pd hybridization parameters of D3d in relation to Vt2g and Veg with Oh asked by Jun Okamoto (2022/06/27 16:18) I have questions about pd hybridization values with D3d (without distortion: Ds=0 and Dt = 0) in relation to Vt2g and Veg with Oh to reproduce XAS and RIXS spectra. I calculated L2,3-edges XAS and RIXS spectra of D3d-symmetry Ni2+ including charge transfer without crystal-field effect (Ds = 0, Dt = 0). I input Veg = Veg(Oh), Va1g = Vt2g(Oh), and Veg1 = Vt2g(Oh). Other parameters are … text/html 2025-11-20T02:30:18+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2022/query_on_the_upcoming_workshop?rev=1763605818&do=diff query on the upcoming Workshop asked by Deniz Wong (2022/09/22 11:38) For the online registration, what is the difference between registering “yes” and “yes and put on the waiting list”? If I registered 'yes' but the list is full, do I automatically be placed in the waiting list? or should I register again and choose to be placed in the waiting list? text/html 2025-11-20T02:30:17+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2022/recreate_densitymatrixplot?rev=1763605817&do=diff Recreate DensityMatrixPlot asked by David Tam (2022/03/27 19:10) In Mathematica, I define the basis according to the documentation for DensityMatrixPlot: lbasisF =   With[{l = 3},    Flatten[Table[{SphericalHarmonicY[l, m, \[Theta], \[Phi]],       SphericalHarmonicY[l, m, \[Theta], \[Phi]]}, {m, -l, l}]]]; text/html 2025-11-20T02:30:19+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2022/waring_message_with_quanty_version_autumn_2022?rev=1763605819&do=diff waring message with quanty version autumn 2022 asked by Marie-Anne Arrio (2022/11/02 18:37) With the last version (autumn 2022), I get the following warning (not appearing with the previous version): “Eigensystem called with an operator that is not fully Hermitian Strongly sugested to stop the calculation and repair this text/html 2025-11-20T02:30:17+00:00 Anonymous (anonymous@undisclosed.example.com) https://www.quanty.org/forum/data/2022/workshop_in_october_2022?rev=1763605817&do=diff Workshop in October 2022 asked by Chamini Shammi Pathiraja (2022/07/27 20:03) I have registered for the quanty workshop organized to be held in October 2022. How can I know whether I have been selected for the workshop because I would like to get prepared other things as soon as possible?