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List of Threads Topics Author Replies Views Last Modified From Administrator Taisuke Ozaki 0 241 2021/04/07 21:20 by Taisuke Ozaki Parameters for running large systems MChen 1 23 2021/09/18 11:17 by T. Ozaki How to calculate the melting point of a compound using the MD simulations? Xuemei Zhang 1 27 2021/09/18 11:12 by T. Ozaki Patch 3.9.3 to OpenMX Ver. 3.9 T. Ozaki 4 134 2021/09/15 09:41 by T. Ozaki Installation error openmx 3.9 Vipin Kumar 11 109 2021/09/14 20:53 by Naoya Yamaguchi Installation of OpenMX Ver. 3.9 on Ubuntu 18.04.4 LTS on WSL on Windows 10 (64bit) T. Ozaki 1 348 2021/08/29 10:49 by T. Ozaki The result of runtest K. Yamaguchi 4 124 2021/08/23 09:12 by K. Yamaguchi OpenMx-3.9 : segmentation fault at runtime with gcc-9 Deepali Rai 3 134 2021/08/18 20:20 by Deepali Rai Compilation advice on 5950x AMD Ryzen Zsolt 1 126 2021/08/15 10:44 by T. Ozaki bug in patch3.9.4 Jhon González 3 96 2021/08/15 10:39 by T. Ozaki orbital order in HS.out RK 1 49 2021/08/12 19:40 by Naoya Yamaguchi Problems with NH MD and multiple continuation runs Pavel Ondracka 3 81 2021/08/08 06:40 by T. Ozaki Instability of a function Band_DFT_NonCol in the case of GCC Naoya Yamaguchi 1 91 2021/08/07 12:06 by T. Ozaki Problems with MD restart and rmm-diisv Pavel Ondracka 3 72 2021/08/04 21:44 by T. Ozaki Can we calculate only overlap matrix without SCF calculation? RK 3 77 2021/08/02 20:22 by Naoya Yamaguchi Spi-orbit coupling Artem Pulkin 1 334 2021/08/01 11:48 by T. Ozaki Bug in OpenMX Artem Pulkin 2 391 2021/08/01 11:11 by T. Ozaki Scaling Samuel Dechamps 1 226 2021/08/01 10:32 by T. Ozaki Error with gcc v10 + Samuel Dechamps 2 94 2021/07/30 12:41 by T. Ozaki There is an error in the electron transport calculation Zhipeng Huang 6 103 2021/07/28 22:23 by T. Ozaki problem in OpenMX interface with BoltzTraP zeinab moradi 7 200 2021/07/28 15:49 by Masanobu Miyata memory increasing as MD steps increase and the version issue on it Kunihiro Yananose 3 120 2021/07/27 15:11 by Kunihiro Yananose Error occurs when NEB calculation runs Ninomiya 7 133 2021/07/21 10:42 by Ninomiya convegence problems with corehole calculations Pavel Ondračka 8 299 2021/07/20 18:41 by T. Ozaki Temperature fluctations in NVT Nose Hoover MD calculations Lovleen Kaur 4 84 2021/07/20 17:27 by Lovleen Kaur basic question about DFT-NEGF RK 1 73 2021/07/20 11:00 by T. Ozaki Charge density distribution from the bottom conduction band and top valence band Z 5 116 2021/07/20 10:51 by T. Ozaki Absolute core electron binding energies with surface slab Pavel Ondracka 19 216 2021/07/12 23:01 by Pavel Ondracka Kgird dependence of HS.out value PES217i 3 112 2021/07/02 09:10 by T. Ozaki How to calculate eigenstates from HS.out PES217i 1 71 2021/07/02 01:36 by Naoya Yamaguchi Mass of Heat Bath for Nose-Hoover thermostat Mauro Sgroi 3 324 2021/06/25 16:52 by Lovleen Kaur Memory problem in supercomputers Ninomiya 10 196 2021/06/19 20:55 by Ninomiya My Workstation restart just when the calculation start runing L.Bechohra 2 111 2021/06/17 04:37 by L.Bechohra kSpin Error: No Bands are Found Simba 16 142 2021/06/15 01:07 by Naoya Yamaguchi Wrong band structure of BaSnO3 from OpenMX Zuzhang Lin 5 326 2021/06/13 22:16 by T. Ozaki Unit of x-axis (k-points) in BANDDAT1 file? Simba 5 107 2021/06/13 18:59 by Naoya Yamaguchi How to Resume the calculations after it crashed Simba 3 93 2021/06/13 03:59 by Naoya Yamaguchi Different Z2 Invariants with and without Band.dispersion 'on' Simba 4 164 2021/06/09 22:48 by T. Ozaki Non-Integer Chern Number (CN)? Simba 6 166 2021/06/04 14:21 by Naoya Yamaguchi SCF setting about geometry optimization or variable cell optimization Z 2 116 2021/06/01 16:56 by Z Computing Z2 invariant for 1D graphene nanoribbons (GNRs) by Z2FH Yubin 7 406 2021/05/25 22:52 by Simba stress tensor and band energy Pavel Ondracka 1 132 2021/05/25 17:29 by Naoya Yamaguchi spin spiral calculation not converge mani 0 132 2021/05/25 05:53 by mani Chern number wlliu 7 192 2021/05/24 22:39 by Simba The meaning of Rn in HS.out Mao 2 142 2021/05/17 17:14 by Mao A problem about band generating by gnuplot Z 2 138 2021/05/12 21:17 by Z PAO visulization Xin 3 138 2021/05/11 02:43 by Naoya Yamaguchi ERROR: Lapack routine DSTEQR failed mani 6 185 2021/05/03 23:10 by Naoya Yamaguchi Segmentation fault mani 2 156 2021/05/03 10:03 by mani installatin openmx3.9 error Adam 24 396 2021/04/23 01:35 by Naoya Yamaguchi

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