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List of Threads Topics Author Replies Views Last Modified From Administrator Taisuke Ozaki 0 28 2021/04/07 21:20 by Taisuke Ozaki An error : "Num. of grids overlapping with atom" after mpirun openmx3.9 Adam 1 14 2021/04/17 20:51 by Naoya Yamaguchi installatin openmx3.9 error Adam 22 133 2021/04/16 03:42 by Alex input file for the restart calculation reza 9 35 2021/04/15 02:17 by Naoya Yamaguchi Crys-MnO example from work Sergey 5 264 2021/04/11 18:42 by Mehdi about "Automatic running test with large-scale systems" (openmx3.9) Hiromi Hayashi 0 37 2021/03/30 17:34 by Hiromi Hayashi Chern number wlliu 1 50 2021/03/30 15:24 by Hikaru Sawahata Scaling Samuel Dechamps 0 67 2021/03/08 20:25 by Samuel Dechamps Compilation Error: openmx 3.9 Renato 2 133 2021/03/04 11:47 by Renato installatin openmx3.9 with intel-fortran compilers mani 10 211 2021/03/02 23:07 by mehdi convegence problems with corehole calculations Pavel Ondračka 2 71 2021/02/22 21:39 by Pavel Ondračka Negative charge Nd ions within DFT+U calculation Aleksey 1 181 2021/02/19 15:00 by Jhon W. Gonzalez NEB: how to decide the MD.Opt.criterion value Borong 6 115 2021/02/05 10:27 by Borong Bug in OpenMX Artem Pulkin 1 160 2021/01/14 21:23 by Artem Pulkin Spi-orbit coupling Artem Pulkin 0 147 2021/01/13 19:40 by Artem Pulkin No rule to make target `Cluster_DFT.c', needed by `Cluster_DFT.o'. Stop. Riemann Dearakhshan 1 108 2020/12/31 18:56 by Naoya Yamaguchi STM Simulation doesn't work when solver is Cluster Kelvin 1 121 2020/12/28 02:42 by Naoya Yamaguchi How to analyze Orbital magnetic Moment Chen Yaqing 0 119 2020/12/27 20:58 by Chen Yaqing determination of Exchange coupling parameter reza 4 251 2020/12/22 07:14 by reza About euler angle Liu Jie 0 122 2020/12/16 22:28 by Liu Jie How to relate the sequence for the orbital to atomic orbitals Riemann Dearakhshan 0 118 2020/12/16 03:05 by Riemann Dearakhshan In the ACE Model:What are the criteria for setting the start values？ Zhenzhen Luo 1 122 2020/12/14 19:39 by Naoya Yamaguchi Label d-orbitals in PDOS Lovleen Kaur 3 166 2020/12/14 14:19 by Lovleen Kaur Filename.dden.cube file Riemann Dearakhshan 1 128 2020/12/14 13:40 by Naoya Yamaguchi Parameter about Symmetry Liu Jie 0 119 2020/12/14 11:45 by Liu Jie scf.kgrid and scf.cutoff yeganeh nasr 0 128 2020/12/13 18:53 by yeganeh nasr Computing Z2 invariant for 1D graphene nanoribbons (GNRs) by Z2FH Yubin 3 151 2020/12/13 01:50 by Hikaru Sawahata Question about the sum of PDOS Liu Jie 2 119 2020/12/12 18:31 by Liu Jie Difference in the energy value of single Al atom calculated by different method. Lovleen Kaur 1 112 2020/12/11 20:14 by Lovleen Kaur Wrong calculation of chemical potential in some cases Seungjin Kang 1 154 2020/12/10 15:42 by Naoya Yamaguchi OpenMX3.9 installation error -ubuntu 20.04 server Mangesh Diware 2 187 2020/12/02 11:28 by Mangesh Diware Born effective charge reza 2 156 2020/11/26 03:15 by reza Phononic spectra Riemann Dearakhshan 1 162 2020/11/26 01:50 by Naoya Yamaguchi Negative scaling factor of spin-orbit coupling Hyeon-Jong Park 0 120 2020/11/20 19:28 by Hyeon-Jong Park Is it possible to use hybrid functional HSE06 in OpenMX? Lovleen Kaur 0 144 2020/11/20 15:44 by Lovleen Kaur memory consumption of jx processor Ruiwen Xie 1 155 2020/11/20 04:30 by Ruiwen Xie Spin direction in non-collinear DFT calculation Hyeon-Jong Park 0 165 2020/11/19 11:05 by Hyeon-Jong Park Z2FH Riemann Dearakhshan 11 220 2020/11/18 18:10 by Hikaru Sawahata tensile and compressive strains HOI 2 176 2020/11/13 14:36 by T. Ozaki qustion over second variational method Liu Jie 4 187 2020/11/13 13:45 by T. Ozaki Meaning of FNAN[Gc_AN] hou 4 140 2020/11/13 09:19 by hou SiC + buffer layer 2x2 unfolding error Malone 7 166 2020/11/11 07:01 by Malone Ionic contribution of sawtooth potential for electric fields to force on atoms Naoya Yamaguchi 0 409 2020/11/03 04:49 by Naoya Yamaguchi Test issues Gilad Gani 6 148 2020/11/02 19:36 by Naoya Yamaguchi determination of magnetic moment by charge analysis reza 2 155 2020/11/02 15:22 by reza Atom out of cell during geometry optimization Han 1 142 2020/11/02 13:49 by T. Ozaki OpenMX3.9 installation error Gilad Gani 9 262 2020/11/01 18:56 by Gilad Gani BLACS WARNING Husnan 1 142 2020/10/31 13:10 by Naoya Yamaguchi optical conductivity and dielectric function in ver. 3.9 reza 2 186 2020/10/31 03:45 by reza Installing OpenMX-3.9 on supercomputer Riemann Dearakhshan 2 190 2020/10/30 04:47 by Riemann Dearakhshan

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