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List of Threads Topics Author Replies Views Last Modified From Administrator Taisuke Ozaki 0 795 2021/04/07 21:20 by Taisuke Ozaki Off-diagonal part of the Kohn-Sham potential Hiroaki Tanaka 1 9 2023/03/26 05:03 by Naoya Yamaguchi kSpin state population Malone 5 65 2023/03/08 13:21 by Naoya Yamaguchi Inconsistency between band structure and DOS of pure and doped case Vipin Kumar 0 24 2023/03/05 09:57 by Vipin Kumar Spin splitting with DFT+U method Vipin Kumar 0 31 2023/03/04 08:36 by Vipin Kumar DFT+U convergence problem Vipin Kumar 0 46 2023/03/01 09:53 by Vipin Kumar How to calculate  the bands only near the Fermi level? wxkao 0 30 2023/02/27 23:56 by wxkao The value of "NormRD" in the calculation is "non" Xinliang Huang 0 38 2023/02/23 02:17 by Xinliang Huang PDOS Nima 5 84 2023/02/21 18:51 by Nima Problems in band calculation Xinliang Huang 4 70 2023/02/20 21:20 by Xinliang Huang Calculation of accurate band gap Vipin Kumar 4 90 2023/02/16 18:00 by Pavel Ondračka Hubbard U determination Mehdi Vejdanihemmat 3 74 2023/02/14 22:48 by Mehdi Vejdanihemmat Error reported in the slab model of the large system Xinliang Huang 0 48 2023/02/14 05:02 by Xinliang Huang how to calculate the fermi energy maedeh 0 39 2023/02/14 00:00 by maedeh convergence in electric field maedeh 5 92 2023/02/13 23:33 by maedeh Band structure for SnS2 including Hubbard Ziba Torkashvand 2 66 2023/02/06 16:08 by Ziba Torkashvand OpenMX viewer Mehdi Vejdanihemmat 2 51 2023/02/02 21:10 by Mehdi Vejdanihemmat rashba effect maedeh 1 60 2023/02/02 12:39 by Naoya Yamaguchi error in OpenMX3.9 installation Mehdi Vejdanihemmat 1 45 2023/01/27 19:48 by Mehdi Vejdanihemmat Phonon calculations Mehdi Vejdanihemmat 11 231 2023/01/27 01:12 by Mehdi Vejdanihemmat cubic-diamond Ge band structure issue Marc Tunica 2 85 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 4 109 2022/12/31 22:49 by LinTzuChing Sum_PDOS Lina 2 92 2022/12/23 22:26 by Lina Empty ".unfold_orb" file Shishir Kumar Pandey 3 73 2022/12/22 14:00 by Shishir Kumar Pandey Activation energy of electrolyte Mehdi Vejdanihemmat 2 88 2022/12/21 06:18 by Mehdi Vejdanihemmat Numerical errors of the total energy Naoki Uemura 1 68 2022/12/16 13:53 by Naoki Uemura about the optical calculations in OpenMX3.9 Jian Zhou 2 107 2022/12/16 10:55 by Jian Zhou Problem with NEGF calculation Hemant Arora 0 80 2022/12/14 02:40 by Hemant Arora Error comes up when compiling openmx3.9 Cosmo 14 148 2022/12/12 20:59 by Xinliang Huang Non convergence in SOC calculation Xinliang Huang 5 106 2022/12/12 19:25 by Xinliang Huang formation energy maedeh 1 79 2022/12/11 22:20 by T. Ozaki LSDA-PBE and SOC calculations maedeh 3 93 2022/12/09 17:43 by T. Ozaki Band gap and DFT-D3 Vicky 2 98 2022/12/07 10:49 by Vicky magnetic field maedeh 2 98 2022/12/05 23:19 by maedeh Description of keywords in DFT-D3 Masanobu Miyata 6 121 2022/12/02 22:09 by Masanobu Miyata NEB convergence Mehdi Vejdanihemmat 2 80 2022/12/01 23:15 by Mehdi Vejdanihemmat About calculating bulk system with coulomb cutoff method Tsubasa Hase 3 194 2022/12/01 18:10 by T. Ozaki NEB restart Mehdi Vejdanihemmat 3 97 2022/12/01 17:50 by T. Ozaki What does the values of first couple of lines of band structure file represent? MD NILOY KHAN 1 90 2022/11/21 04:11 by Naoya Yamaguchi Compile OpenMX v3.9.9 in windows using Msys2 or Mingw-w64 Kylin 0 76 2022/11/18 12:26 by Kylin Change direction of transmission in negf file Zeinab.mrd 5 120 2022/11/12 21:59 by zeinab.mrd NEGF runtest Mehdi Vejdanihemmat 3 138 2022/11/12 00:03 by Mehdi Vejdanihemmat Interface with BoltzTraP Wiwik 12 226 2022/11/11 15:22 by Wiwik kSpin in 3.9.9 Naoya Yamaguchi 1 141 2022/11/11 11:42 by T. Ozaki Ghost states_band structure Amina 12 267 2022/11/11 11:14 by T. Ozaki Installation openmx3.9 error: with Ubuntu 22 + ifort 2020 Shahram 4 179 2022/11/10 03:04 by Shahram shift in Kohn-Sham potential while calculating work function Rishabh Sharma 2 136 2022/11/08 21:43 by Rishabh Sharma Band unfolding of heterojunction Xinliang Huang 1 113 2022/11/08 13:25 by Chi-Cheng Lee core dumped in the exchange coupling calculation (Jx) for cluster system HEMANT ARORA 3 133 2022/11/01 23:42 by T. Ozaki Bandstructure within energy range Anshu Gaur 1 109 2022/11/01 23:37 by T. Ozaki

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