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List of Threads Topics Author Replies Views Last Modified From Administrator Taisuke Ozaki 0 6118 2005/01/09 05:33 by Taisuke Ozaki Bug in OpenMX Artem Pulkin 1 24 2021/01/14 21:23 by Artem Pulkin Spi-orbit coupling Artem Pulkin 0 28 2021/01/13 19:40 by Artem Pulkin Negative charge Nd ions within DFT+U calculation Aleksey 0 13 2021/01/13 08:22 by Aleksey No rule to make target `Cluster_DFT.c', needed by `Cluster_DFT.o'. Stop. Riemann Dearakhshan 1 34 2020/12/31 18:56 by Naoya Yamaguchi STM Simulation doesn't work when solver is Cluster Kelvin 1 46 2020/12/28 02:42 by Naoya Yamaguchi How to analyze Orbital magnetic Moment Chen Yaqing 0 41 2020/12/27 20:58 by Chen Yaqing determination of Exchange coupling parameter reza 4 137 2020/12/22 07:14 by reza About euler angle Liu Jie 0 49 2020/12/16 22:28 by Liu Jie How to relate the sequence for the orbital to atomic orbitals Riemann Dearakhshan 0 50 2020/12/16 03:05 by Riemann Dearakhshan In the ACE Model:What are the criteria for setting the start values？ Zhenzhen Luo 1 43 2020/12/14 19:39 by Naoya Yamaguchi Label d-orbitals in PDOS Lovleen Kaur 3 68 2020/12/14 14:19 by Lovleen Kaur Filename.dden.cube file Riemann Dearakhshan 1 54 2020/12/14 13:40 by Naoya Yamaguchi Parameter about Symmetry Liu Jie 0 50 2020/12/14 11:45 by Liu Jie scf.kgrid and scf.cutoff yeganeh nasr 0 50 2020/12/13 18:53 by yeganeh nasr Computing Z2 invariant for 1D graphene nanoribbons (GNRs) by Z2FH Yubin 3 64 2020/12/13 01:50 by Hikaru Sawahata Question about the sum of PDOS Liu Jie 2 52 2020/12/12 18:31 by Liu Jie Difference in the energy value of single Al atom calculated by different method. Lovleen Kaur 1 46 2020/12/11 20:14 by Lovleen Kaur Wrong calculation of chemical potential in some cases Seungjin Kang 1 66 2020/12/10 15:42 by Naoya Yamaguchi OpenMX3.9 installation error -ubuntu 20.04 server Mangesh Diware 2 86 2020/12/02 11:28 by Mangesh Diware installation error openmx 3.9 Altan 13 487 2020/11/30 19:58 by long bandage dress Born effective charge reza 2 78 2020/11/26 03:15 by reza Phononic spectra Riemann Dearakhshan 1 78 2020/11/26 01:50 by Naoya Yamaguchi Negative scaling factor of spin-orbit coupling Hyeon-Jong Park 0 53 2020/11/20 19:28 by Hyeon-Jong Park Is it possible to use hybrid functional HSE06 in OpenMX? Lovleen Kaur 0 66 2020/11/20 15:44 by Lovleen Kaur memory consumption of jx processor Ruiwen Xie 1 70 2020/11/20 04:30 by Ruiwen Xie Spin direction in non-collinear DFT calculation Hyeon-Jong Park 0 84 2020/11/19 11:05 by Hyeon-Jong Park Z2FH Riemann Dearakhshan 11 138 2020/11/18 18:10 by Hikaru Sawahata tensile and compressive strains HOI 2 83 2020/11/13 14:36 by T. Ozaki qustion over second variational method Liu Jie 4 120 2020/11/13 13:45 by T. Ozaki Meaning of FNAN[Gc_AN] hou 4 82 2020/11/13 09:19 by hou SiC + buffer layer 2x2 unfolding error Malone 7 102 2020/11/11 07:01 by Malone Ionic contribution of sawtooth potential for electric fields to force on atoms Naoya Yamaguchi 0 226 2020/11/03 04:49 by Naoya Yamaguchi Test issues Gilad Gani 6 81 2020/11/02 19:36 by Naoya Yamaguchi determination of magnetic moment by charge analysis reza 2 83 2020/11/02 15:22 by reza Atom out of cell during geometry optimization Han 1 87 2020/11/02 13:49 by T. Ozaki OpenMX3.9 installation error Gilad Gani 9 138 2020/11/01 18:56 by Gilad Gani BLACS WARNING Husnan 1 72 2020/10/31 13:10 by Naoya Yamaguchi optical conductivity and dielectric function in ver. 3.9 reza 2 112 2020/10/31 03:45 by reza Installing OpenMX-3.9 on supercomputer Riemann Dearakhshan 2 101 2020/10/30 04:47 by Riemann Dearakhshan Macroscopic polarization calculation by Berry's phase HOI 1 84 2020/10/29 01:00 by Naoya Yamaguchi Install OpenMX with GCC 10 Naoya Yamaguchi 1 119 2020/10/27 14:02 by Naoya Yamaguchi Mass of Heat Bath for Nose-Hoover thermostat Mauro Sgroi 0 76 2020/10/26 19:31 by Mauro Sgroi Structure of parallelization in OpenMX Asako Terasawa 2 75 2020/10/26 18:00 by Asako Terasawa Geometry optimization convergence with O(N) methods Mauro Sgroi 3 110 2020/10/23 17:04 by Mauro Sgroi About input files for periodic system under zero bias Lei 0 83 2020/10/22 19:51 by Lei MD energy drift using DC-LNO method Kelvin 6 280 2020/10/22 16:09 by Mauro Sgroi Calculation of electrochemical potential of an electrode in contact with a liquid Mauro Sgroi 2 113 2020/10/22 15:51 by Mauro Sgroi scf convergence problem in soc calculation reza 4 139 2020/10/21 20:26 by reza optimization problem reza 2 93 2020/10/21 20:24 by reza

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