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List of Threads Topics Author Replies Views Last Modified From Administrator Taisuke Ozaki 0 1411 2021/04/07 21:20 by Taisuke Ozaki Total energy reported in  the end  file dina 0 28 2025/04/18 18:45 by dina Total energy reported dina 0 25 2025/04/18 18:36 by dina Build openmx-3.962 with AOCC compiler error hlajungo 2 64 2025/04/15 19:56 by Aleksey Different cutoff radius for each basis function Daniel Pozsar 0 28 2025/04/15 00:04 by Daniel Pozsar Electric filed in Heterostructure Slab Md Aktar Hossain 0 29 2025/04/05 15:48 by Md Aktar Hossain Error with the NEGF Calculation Kieran 0 25 2025/04/05 12:35 by Kieran Errors about the the integration range and the atom coordinates Kieran 0 38 2025/04/03 00:03 by Kieran Error occurs when running scf Tieyuan Bian 2 42 2025/04/02 18:42 by Naoya Yamaguchi Core-Hole Pseudo Cu 2p Luca Sementa 0 45 2025/03/25 01:59 by Luca Sementa How to compute the retarded green function with the non-orthogonal-basis Hamiltonian Kieran 1 70 2025/03/11 22:13 by T. Ozaki OpenMX installation (library in cluster machine) Amal 8 95 2025/03/03 19:39 by Amal Install openMX3.9 on Ubuntu24 Roya 1 71 2025/03/03 13:54 by Naoya Yamaguchi How to use BoltzTrap2 interface with OpenMx Dr Santu 1 71 2025/02/28 19:44 by Masanobu Miyata Help with Spin-Resolved Band Structure in Non-Collinear Case Md Aktar Hossain 1 67 2025/02/27 21:54 by Naoya Yamaguchi order on oprbitals in the density matrix Lokamani 1 53 2025/02/18 13:54 by Lokamani Problem with Pseudopotential Creation for F Atom containing 1s orbital in ADPACK Enomoto 4 89 2025/02/10 08:58 by Enomoto How to use Mulliken charging data? dena 2 66 2025/02/09 02:14 by dena Glycine optimization dena 8 124 2025/02/07 14:44 by dena Calculation of XPS absolute BE on surface slab Harry 4 116 2025/02/06 17:58 by Harry OpenMX4 Kelvin A 2 411 2025/02/04 15:15 by W. X. Ji Problem in optimizing the absorption atefeh 8 121 2025/02/03 16:48 by atefeh How to use?؛Automatic determination of the cell size؛ dena 2 57 2025/02/03 15:39 by dena Clarification on PAO Basis Suffixes, Range of Basis Set Choices, and Recommendations for Magnetic Ex shiyc 1 127 2025/01/30 21:39 by T. Ozaki Unreasonable exchange coupling parameters (Jij) for bcc Fe with increasing Kgrids obtained by jx Guangzong Xing 2 84 2025/01/30 21:27 by T. Ozaki Setting time period in Nose-Hoover thermostat method during MD Vipin Kumar 1 73 2025/01/30 21:24 by T. Ozaki Openmx3.9 installation error with intel oneapi 2025 version SANTU BAIDYA 2 83 2025/01/30 15:05 by SANTU BAIDYA Problem in installation openmx 3.9 EOM HUIYONG 2 69 2025/01/29 20:04 by SANTU BAIDYA MPI problem Md Aktar Hossain 7 155 2025/01/23 17:34 by Md Aktar Hossain Can calculations in OpenMX be performed in the water phase? atefeh 0 62 2025/01/19 05:01 by atefeh Reason for changing the structure after run atefeh 0 55 2025/01/19 04:59 by atefeh Unfolding in openmx Md Aktar Hossain 1 137 2025/01/18 17:26 by Naoya Yamaguchi optical in negative energy range Debo Hao 6 143 2025/01/07 16:24 by Debo Hao Mulliken population analysis_overlap matrix in openmx Amina 3 180 2024/12/31 21:42 by Naoya Yamaguchi Installation problem in Ubuntu 24.04.1 LTS Md Aktar Hoosain 6 175 2024/12/29 00:42 by Md Aktar Hoosain MD convergence bilayer Lillian 8 172 2024/12/17 20:38 by Lillian Results of Mulliken populations from different of EigenvalueSolver, Band and Cluster. Soichiro Kikuchi 13 173 2024/12/14 13:54 by Naoya Yamaguchi How to enhance the symmetry constraints? shiyc 6 179 2024/12/13 20:20 by shiyc kSpin(GridCalc) example gives incorrect spin texture Soichiro Kikuchi 6 190 2024/11/29 01:16 by Soichiro Kikuchi energy matrix density Carolina Gómez 0 89 2024/11/28 21:48 by Carolina Gómez Pseudopotential for Rare earth element, Yb. LINGZHI ZHANG 0 116 2024/11/28 11:48 by LINGZHI ZHANG cross-density of state in energy Carolina Gómez 0 113 2024/11/14 04:25 by Carolina Gómez OpenMX parallelization Jose 1 144 2024/11/13 19:08 by Naoya Yamaguchi Extract the spin data for input Wannier90 Jack Turner 1 150 2024/11/12 12:58 by Naoya Yamaguchi Electric polarization of BiFeO3 (procedure in obtaining net polarization) Amran Yatmeidhy 5 180 2024/11/01 21:56 by Naoya Yamaguchi How to contribute a pseudopotential to the database? Malone 0 113 2024/10/30 00:01 by Malone Memory allocation and optimal input settings when running calculations for large systems Beniam 1 114 2024/10/29 23:42 by Beniam Make error OpenMX3.9.9 on Intel(R) Xeon(R) Silver , have gcc , gfortran, intel-MKL yanyi 13 239 2024/10/29 10:37 by yanyi Is it possible for the "2s" energy level to be higher than "3s" energy level? LZX 0 98 2024/10/21 15:05 by LZX How can I get the orbital information? LZX 0 117 2024/10/18 16:01 by LZX

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