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List of Threads Topics Author Replies Views Last Modified From Administrator Taisuke Ozaki 0 1008 2021/04/07 21:20 by Taisuke Ozaki Обсуждаем: Система кадастровых работ Charlessak 0 5 2023/12/02 13:58 by Charlessak Problem with geometry optimization Lim 3 41 2023/11/26 01:16 by Lim ERROR: PAOs of atoms of L|C|R can overlap only to the next nearest region. Tom 0 20 2023/11/21 14:32 by Tom convergent problem during optimization with applying electric field Tao 0 21 2023/11/20 16:58 by Tao the orbital format in the HS.out file(the basis of KS element in matrix) LinTzuChing 4 38 2023/11/19 13:10 by LinTzuChing About doping and electric field Budi 0 22 2023/11/16 17:41 by Budi How to obtain PAO files generated with LDA. Hongwei Wang 0 27 2023/11/14 23:10 by Hongwei Wang Smaller magnetic moments compared to VASP Riyajul Islam 0 30 2023/11/09 18:19 by Riyajul Islam preparation of jx.config from scratch Riyajul Islam 2 58 2023/11/09 17:58 by Riyajul Islam (FIXED) ERROR, key=geoopt.restart value=logical kylin 2 53 2023/11/09 11:09 by T. Ozaki OpenMX build failed in AMD 7950x Ubuntu 22.04 with linking AMD aocl-gcc chrinide 1 50 2023/11/05 14:24 by Naoya Yamaguchi Charged Defects Formation Energy Correction Marc Tunica 2 86 2023/11/02 21:54 by Marc 2D line curve of Berry Curvature along k path in FBZ Arifia Pratiwi N. 6 95 2023/11/03 01:24 by Arifia Pratiwi N. How to compile OpenMX on Cray programming Environment Peter 3 71 2023/10/30 21:54 by T. Ozaki Different Electric Polarization Ella 10 222 2023/10/30 21:21 by Naoya Yamaguchi Error: Incorrect atoms position in the restart dat file kylin 1 80 2023/10/27 13:39 by T. Ozaki Pseudopotential Gd  Missing Zuxin Fu 1 76 2023/10/27 12:05 by T. Ozaki MD.TempControl question Pavel Ondracka 1 76 2023/10/27 12:02 by T. Ozaki Metallic nanotube Amina 2 104 2023/10/15 01:46 by Amina projected density of states maedeh 1 72 2023/10/12 01:01 by Yung-Ting Lee The 4th OpenMX developer's meeting T. Ozaki 0 123 2023/10/11 21:36 by T. Ozaki error in band unfolding of 2D Roozbeh Anvari 3 123 2023/10/06 12:58 by Naoya Yamaguchi Nanotube_Band structure_DOS Amina 0 70 2023/10/04 15:48 by Amina Geometry optimization keeping symmetry H.Ueda 1 103 2023/09/28 21:38 by H.Ueda Convergence issue from kerker_mixing Sam 5 113 2023/09/23 01:37 by Sam Phonon calculations Mehdi Vejdanihemmat 12 108 2023/09/18 16:45 by Arif differential charge density wiwik 3 90 2023/09/13 22:13 by T. Ozaki Help with Hamiltonian and Overlap matrices outputs Alexandre Cavalheiro 2 102 2023/09/13 12:08 by T. Ozaki Some questions about electric transport calculations Ye Zhang 1 118 2023/09/13 12:05 by T. Ozaki Why openMX need wannier pierre 2 229 2023/09/09 22:10 by Alexandre Cavalheiro Is OpenMX Ver. 4.0 coming? Wei-xiao Ji 2 153 2023/09/08 12:06 by Wei-xiao Ji Memory issue while XPS calculation Cho 1 79 2023/09/07 16:11 by T. Ozaki How to calculate MAE from DFT result in meV/f.u. unit? Arifia Pratiwi N. 1 85 2023/09/07 15:29 by T. Ozaki installation error openMX3.9 Cho 1 106 2023/09/02 12:36 by Naoya Yamaguchi How to use the results of unfolding to draw band dispersion Ye Zhang 4 139 2023/08/24 22:43 by Ye Zhang Inconsistent forces between rhombohedral and hexagonal unit cells Hiroaki Tanaka 2 94 2023/08/22 15:05 by Hiroaki Tanaka How to calculate  Dzyaloshinskii-Moriya interaction using OpenMX? YSW 0 102 2023/08/09 17:12 by YSW Shifted position on NEB Ella 0 106 2023/08/02 09:23 by Ella Problem with runtestCDDF M. Hiraishi 4 171 2023/07/12 10:22 by M. Hiraishi How to generate transitional vector from the lattice constant? Wei Li 1 104 2023/07/08 13:19 by Naoya Yamaguchi error in visualize the STM image by WSxM 4.0 Beta 9.3 and WSxM 5.0 Develop 10.2 zeinab.mrd 3 437 2023/07/07 14:01 by lychee lee Polarizability and electron/hole effective mass calculation using OpenMX Vipin Kumar 0 120 2023/06/29 10:17 by Vipin Kumar rashba maedeh 0 148 2023/06/06 17:26 by maedeh Second variational method and effective screening medium Kirou Sankaran 0 135 2023/06/02 22:58 by Kirou Sankaran Calculation of the electronegativity of a periodic system Masanobu Miyata 4 159 2023/05/31 17:37 by Masanobu Miyata Importance of scf.fixed.grid in phonon calculations Masanobu Miyata 2 130 2023/05/30 14:39 by Masanobu Miyata Inverse Matrix of the Hamiltonian Kieran 2 169 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 3 171 2023/05/18 17:44 by Tao Zhang cation molecule interaction Yong-Hong Zhao 1 147 2023/05/18 08:25 by T. Ozaki

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