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List of Threads Topics Author Replies Views Last Modified Geometry optimization keeping symmetry H.Ueda 1 173 2023/09/28 21:38 by H.Ueda Convergence issue from kerker_mixing Sam 5 174 2023/09/23 01:37 by Sam Phonon calculations Mehdi Vejdanihemmat 12 266 2023/09/18 16:45 by Arif differential charge density wiwik 3 159 2023/09/13 22:13 by T. Ozaki Help with Hamiltonian and Overlap matrices outputs Alexandre Cavalheiro 2 162 2023/09/13 12:08 by T. Ozaki Some questions about electric transport calculations Ye Zhang 1 190 2023/09/13 12:05 by T. Ozaki Why openMX need wannier pierre 2 349 2023/09/09 22:10 by Alexandre Cavalheiro Is OpenMX Ver. 4.0 coming? Wei-xiao Ji 2 246 2023/09/08 12:06 by Wei-xiao Ji Memory issue while XPS calculation Cho 1 133 2023/09/07 16:11 by T. Ozaki How to calculate MAE from DFT result in meV/f.u. unit? Arifia Pratiwi N. 1 151 2023/09/07 15:29 by T. Ozaki installation error openMX3.9 Cho 1 191 2023/09/02 12:36 by Naoya Yamaguchi How to use the results of unfolding to draw band dispersion Ye Zhang 4 208 2023/08/24 22:43 by Ye Zhang Inconsistent forces between rhombohedral and hexagonal unit cells Hiroaki Tanaka 2 152 2023/08/22 15:05 by Hiroaki Tanaka How to calculate  Dzyaloshinskii-Moriya interaction using OpenMX? YSW 0 163 2023/08/09 17:12 by YSW Shifted position on NEB Ella 0 162 2023/08/02 09:23 by Ella Problem with runtestCDDF M. Hiraishi 4 238 2023/07/12 10:22 by M. Hiraishi How to generate transitional vector from the lattice constant? Wei Li 1 158 2023/07/08 13:19 by Naoya Yamaguchi Polarizability and electron/hole effective mass calculation using OpenMX Vipin Kumar 0 179 2023/06/29 10:17 by Vipin Kumar rashba maedeh 0 204 2023/06/06 17:26 by maedeh Second variational method and effective screening medium Kirou Sankaran 0 188 2023/06/02 22:58 by Kirou Sankaran Calculation of the electronegativity of a periodic system Masanobu Miyata 4 214 2023/05/31 17:37 by Masanobu Miyata Importance of scf.fixed.grid in phonon calculations Masanobu Miyata 2 182 2023/05/30 14:39 by Masanobu Miyata Inverse Matrix of the Hamiltonian Kieran 2 234 2023/05/24 01:37 by Kieran How does openMX decide the number of eigenvalues on a Kpoint (number of bands) and valance bands Tao Zhang 3 222 2023/05/18 17:44 by Tao Zhang cation molecule interaction Yong-Hong Zhao 1 215 2023/05/18 08:25 by T. Ozaki New paper Mehdi Vejdanihemmat 1 261 2023/05/18 08:19 by T. Ozaki Questions on optB88-vdW corrections Xinlu Li 1 375 2023/05/18 08:18 by T. Ozaki Hopping zero in Kohn Sham Hamiltonian Rik 1 192 2023/05/18 08:16 by T. Ozaki how to simulate the spin disorderd materials zhou chao 1 173 2023/05/18 08:12 by T. Ozaki Basis Sets Ziba Torkashvand 2 289 2023/05/17 20:43 by Ziba Torkashvand Electron Localization Function Tomoya Naito 2 225 2023/05/14 04:25 by Tomoya Naito Formation energy of charged defects in 2D Roozbeh Anvari 2 255 2023/05/13 06:00 by Roozbeh Anvari Berry Phase (two dimensional system) ghina 2 204 2023/05/10 09:29 by ghina question on the optimization of twisted graphene 3.84° Tao Zhang 1 211 2023/05/09 16:10 by Tao Zhang jx_config Imran Khan 2 241 2023/05/09 11:34 by Imran Khan An error occurred when the fedora linux system installed openmx:In file included from openmx.c:67: o C 1 209 2023/04/28 11:47 by Naoya Yamaguchi Questions on vdW corrections Xinlu Li 0 212 2023/04/21 16:20 by Xinlu Li Too many output of the cube files by mpi Lingzhi Zhang 2 226 2023/04/14 23:35 by Lingzhi Zhang Berry Curvature Mitra 1 389 2023/04/13 19:37 by Hikaru Sawahata negative electric field maedeh 1 189 2023/04/12 13:37 by T. Ozaki Direction of magnetic field different from magnetic order Xiaoyu Liu 1 200 2023/04/12 13:35 by T. Ozaki Inconsistency between band structure and DOS of pure and doped case Vipin Kumar 1 214 2023/04/12 13:16 by T. Ozaki Spin splitting with DFT+U method Vipin Kumar 1 250 2023/04/12 13:02 by T. Ozaki DFT+U convergence problem Vipin Kumar 1 277 2023/04/12 12:53 by T. Ozaki How to calculate  the bands only near the Fermi level? wxkao 1 307 2023/04/12 09:30 by T. Ozaki The value of "NormRD" in the calculation is "non" Xinliang Huang 1 294 2023/04/12 09:22 by T. Ozaki Error reported in the slab model of the large system Xinliang Huang 1 264 2023/04/12 09:19 by T. Ozaki how to calculate the fermi energy maedeh 1 287 2023/04/12 09:15 by T. Ozaki Error in constraint non-collinear DFT calculations Yi-Feng Zhao 3 236 2023/04/07 21:28 by Yi-Feng Zhao Off-diagonal part of the Kohn-Sham potential Hiroaki Tanaka 2 247 2023/03/30 09:41 by Hiroaki Tanaka

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