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List of Threads Topics Author Replies Views Last Modified How does openMX decide the number of eigenvalues on a Kpoint (number of bands) and valance bands Tao Zhang 3 612 2023/05/18 17:44 by Tao Zhang cation molecule interaction Yong-Hong Zhao 1 527 2023/05/18 08:25 by T. Ozaki New paper Mehdi Vejdanihemmat 1 803 2023/05/18 08:19 by T. Ozaki Questions on optB88-vdW corrections Xinlu Li 1 780 2023/05/18 08:18 by T. Ozaki Hopping zero in Kohn Sham Hamiltonian Rik 1 618 2023/05/18 08:16 by T. Ozaki how to simulate the spin disorderd materials zhou chao 1 508 2023/05/18 08:12 by T. Ozaki Basis Sets Ziba Torkashvand 2 783 2023/05/17 20:43 by Ziba Torkashvand Electron Localization Function Tomoya Naito 2 675 2023/05/14 04:25 by Tomoya Naito Formation energy of charged defects in 2D Roozbeh Anvari 2 676 2023/05/13 06:00 by Roozbeh Anvari Berry Phase (two dimensional system) ghina 2 565 2023/05/10 09:29 by ghina question on the optimization of twisted graphene 3.84° Tao Zhang 1 599 2023/05/09 16:10 by Tao Zhang jx_config Imran Khan 2 608 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 1 527 2023/04/28 11:47 by Naoya Yamaguchi Questions on vdW corrections Xinlu Li 0 600 2023/04/21 16:20 by Xinlu Li Too many output of the cube files by mpi Lingzhi Zhang 2 672 2023/04/14 23:35 by Lingzhi Zhang Berry Curvature Mitra 1 833 2023/04/13 19:37 by Hikaru Sawahata negative electric field maedeh 1 623 2023/04/12 13:37 by T. Ozaki Direction of magnetic field different from magnetic order Xiaoyu Liu 1 559 2023/04/12 13:35 by T. Ozaki Inconsistency between band structure and DOS of pure and doped case Vipin Kumar 1 579 2023/04/12 13:16 by T. Ozaki Spin splitting with DFT+U method Vipin Kumar 1 626 2023/04/12 13:02 by T. Ozaki DFT+U convergence problem Vipin Kumar 1 690 2023/04/12 12:53 by T. Ozaki How to calculate  the bands only near the Fermi level? wxkao 1 730 2023/04/12 09:30 by T. Ozaki The value of "NormRD" in the calculation is "non" Xinliang Huang 1 749 2023/04/12 09:22 by T. Ozaki Error reported in the slab model of the large system Xinliang Huang 1 599 2023/04/12 09:19 by T. Ozaki how to calculate the fermi energy maedeh 1 815 2023/04/12 09:15 by T. Ozaki Error in constraint non-collinear DFT calculations Yi-Feng Zhao 3 571 2023/04/07 21:28 by Yi-Feng Zhao Off-diagonal part of the Kohn-Sham potential Hiroaki Tanaka 2 597 2023/03/30 09:41 by Hiroaki Tanaka kSpin state population Malone 5 652 2023/03/08 13:21 by Naoya Yamaguchi PDOS Nima 5 1256 2023/02/21 18:51 by Nima Problems in band calculation Xinliang Huang 4 802 2023/02/20 21:20 by Xinliang Huang Calculation of accurate band gap Vipin Kumar 4 1262 2023/02/16 18:00 by Pavel Ondračka Hubbard U determination Mehdi Vejdanihemmat 3 602 2023/02/14 22:48 by Mehdi Vejdanihemmat convergence in electric field maedeh 5 762 2023/02/13 23:33 by maedeh Band structure for SnS2 including Hubbard Ziba Torkashvand 2 688 2023/02/06 16:08 by Ziba Torkashvand OpenMX viewer Mehdi Vejdanihemmat 2 627 2023/02/02 21:10 by Mehdi Vejdanihemmat rashba effect maedeh 1 562 2023/02/02 12:39 by Naoya Yamaguchi error in OpenMX3.9 installation Mehdi Vejdanihemmat 1 659 2023/01/27 19:48 by Mehdi Vejdanihemmat cubic-diamond Ge band structure issue Marc Tunica 2 610 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 4 834 2022/12/31 22:49 by LinTzuChing Sum_PDOS Lina 2 706 2022/12/23 22:26 by Lina Empty ".unfold_orb" file Shishir Kumar Pandey 3 645 2022/12/22 14:00 by Shishir Kumar Pandey Activation energy of electrolyte Mehdi Vejdanihemmat 2 577 2022/12/21 06:18 by Mehdi Vejdanihemmat Numerical errors of the total energy Naoki Uemura 1 520 2022/12/16 13:53 by Naoki Uemura about the optical calculations in OpenMX3.9 Jian Zhou 2 814 2022/12/16 10:55 by Jian Zhou Problem with NEGF calculation Hemant Arora 0 561 2022/12/14 02:40 by Hemant Arora Error comes up when compiling openmx3.9 Cosmo 14 930 2022/12/12 20:59 by Xinliang Huang Non convergence in SOC calculation Xinliang Huang 5 867 2022/12/12 19:25 by Xinliang Huang formation energy maedeh 1 631 2022/12/11 22:20 by T. Ozaki LSDA-PBE and SOC calculations maedeh 3 594 2022/12/09 17:43 by T. Ozaki Band gap and DFT-D3 Vicky 2 883 2022/12/07 10:49 by Vicky

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