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List of Threads Topics Author Replies Views Last Modified Shifted position on NEB Ella 0 580 2023/08/02 09:23 by Ella Problem with runtestCDDF M. Hiraishi 4 811 2023/07/12 10:22 by M. Hiraishi How to generate transitional vector from the lattice constant? Wei Li 1 554 2023/07/08 13:19 by Naoya Yamaguchi Polarizability and electron/hole effective mass calculation using OpenMX Vipin Kumar 0 654 2023/06/29 10:17 by Vipin Kumar rashba maedeh 0 609 2023/06/06 17:26 by maedeh Second variational method and effective screening medium Kirou Sankaran 0 622 2023/06/02 22:58 by Kirou Sankaran Calculation of the electronegativity of a periodic system Masanobu Miyata 4 760 2023/05/31 17:37 by Masanobu Miyata Importance of scf.fixed.grid in phonon calculations Masanobu Miyata 2 815 2023/05/30 14:39 by Masanobu Miyata Inverse Matrix of the Hamiltonian Kieran 2 732 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 3 736 2023/05/18 17:44 by Tao Zhang cation molecule interaction Yong-Hong Zhao 1 626 2023/05/18 08:25 by T. Ozaki New paper Mehdi Vejdanihemmat 1 897 2023/05/18 08:19 by T. Ozaki Questions on optB88-vdW corrections Xinlu Li 1 918 2023/05/18 08:18 by T. Ozaki Hopping zero in Kohn Sham Hamiltonian Rik 1 699 2023/05/18 08:16 by T. Ozaki how to simulate the spin disorderd materials zhou chao 1 610 2023/05/18 08:12 by T. Ozaki Basis Sets Ziba Torkashvand 2 901 2023/05/17 20:43 by Ziba Torkashvand Electron Localization Function Tomoya Naito 2 782 2023/05/14 04:25 by Tomoya Naito Formation energy of charged defects in 2D Roozbeh Anvari 2 830 2023/05/13 06:00 by Roozbeh Anvari Berry Phase (two dimensional system) ghina 2 655 2023/05/10 09:29 by ghina question on the optimization of twisted graphene 3.84° Tao Zhang 1 739 2023/05/09 16:10 by Tao Zhang jx_config Imran Khan 2 705 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 1 628 2023/04/28 11:47 by Naoya Yamaguchi Questions on vdW corrections Xinlu Li 0 690 2023/04/21 16:20 by Xinlu Li Too many output of the cube files by mpi Lingzhi Zhang 2 821 2023/04/14 23:35 by Lingzhi Zhang Berry Curvature Mitra 1 983 2023/04/13 19:37 by Hikaru Sawahata negative electric field maedeh 1 716 2023/04/12 13:37 by T. Ozaki Direction of magnetic field different from magnetic order Xiaoyu Liu 1 668 2023/04/12 13:35 by T. Ozaki Inconsistency between band structure and DOS of pure and doped case Vipin Kumar 1 705 2023/04/12 13:16 by T. Ozaki Spin splitting with DFT+U method Vipin Kumar 1 725 2023/04/12 13:02 by T. Ozaki DFT+U convergence problem Vipin Kumar 1 838 2023/04/12 12:53 by T. Ozaki How to calculate  the bands only near the Fermi level? wxkao 1 866 2023/04/12 09:30 by T. Ozaki The value of "NormRD" in the calculation is "non" Xinliang Huang 1 887 2023/04/12 09:22 by T. Ozaki Error reported in the slab model of the large system Xinliang Huang 1 692 2023/04/12 09:19 by T. Ozaki how to calculate the fermi energy maedeh 1 933 2023/04/12 09:15 by T. Ozaki Error in constraint non-collinear DFT calculations Yi-Feng Zhao 3 663 2023/04/07 21:28 by Yi-Feng Zhao Off-diagonal part of the Kohn-Sham potential Hiroaki Tanaka 2 709 2023/03/30 09:41 by Hiroaki Tanaka kSpin state population Malone 5 772 2023/03/08 13:21 by Naoya Yamaguchi PDOS Nima 5 1461 2023/02/21 18:51 by Nima Problems in band calculation Xinliang Huang 4 1026 2023/02/20 21:20 by Xinliang Huang Calculation of accurate band gap Vipin Kumar 4 1466 2023/02/16 18:00 by Pavel Ondračka Hubbard U determination Mehdi Vejdanihemmat 3 697 2023/02/14 22:48 by Mehdi Vejdanihemmat convergence in electric field maedeh 5 877 2023/02/13 23:33 by maedeh Band structure for SnS2 including Hubbard Ziba Torkashvand 2 861 2023/02/06 16:08 by Ziba Torkashvand OpenMX viewer Mehdi Vejdanihemmat 2 737 2023/02/02 21:10 by Mehdi Vejdanihemmat rashba effect maedeh 1 647 2023/02/02 12:39 by Naoya Yamaguchi error in OpenMX3.9 installation Mehdi Vejdanihemmat 1 767 2023/01/27 19:48 by Mehdi Vejdanihemmat cubic-diamond Ge band structure issue Marc Tunica 2 729 2023/01/12 23:01 by Marc Tunica error:mpirun noticed that process rank 11 with PID 0 on node node01 exited on signal 8 LinTzuChing 4 1032 2022/12/31 22:49 by LinTzuChing Sum_PDOS Lina 2 828 2022/12/23 22:26 by Lina Empty ".unfold_orb" file Shishir Kumar Pandey 3 761 2022/12/22 14:00 by Shishir Kumar Pandey

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