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List of Threads Topics Author Replies Views Last Modified Chern number wlliu 7 871 2021/05/24 22:39 by Simba The meaning of Rn in HS.out Mao 2 820 2021/05/17 17:14 by Mao A problem about band generating by gnuplot Z 2 676 2021/05/12 21:17 by Z PAO visulization Xin 3 628 2021/05/11 02:43 by Naoya Yamaguchi ERROR: Lapack routine DSTEQR failed mani 6 1614 2021/05/03 23:10 by Naoya Yamaguchi Segmentation fault mani 2 1448 2021/05/03 10:03 by mani installatin openmx3.9 error Adam 24 1749 2021/04/23 01:35 by Naoya Yamaguchi An error : "Num. of grids overlapping with atom" after mpirun openmx3.9 Adam 1 932 2021/04/17 20:51 by Naoya Yamaguchi input file for the restart calculation reza 9 917 2021/04/15 02:17 by Naoya Yamaguchi Crys-MnO example from work Sergey 5 967 2021/04/11 18:42 by Mehdi about "Automatic running test with large-scale systems" (openmx3.9) Hiromi Hayashi 0 692 2021/03/30 17:34 by Hiromi Hayashi Compilation Error: openmx 3.9 Renato 2 1182 2021/03/04 11:47 by Renato installatin openmx3.9 with intel-fortran compilers mani 10 1749 2021/03/02 23:07 by mehdi Negative charge Nd ions within DFT+U calculation Aleksey 1 1079 2021/02/19 15:00 by Jhon W. Gonzalez NEB: how to decide the MD.Opt.criterion value Borong 6 1013 2021/02/05 10:27 by Borong No rule to make target `Cluster_DFT.c', needed by `Cluster_DFT.o'. Stop. Riemann Dearakhshan 1 765 2020/12/31 18:56 by Naoya Yamaguchi STM Simulation doesn't work when solver is Cluster Kelvin 1 839 2020/12/28 02:42 by Naoya Yamaguchi How to analyze Orbital magnetic Moment Chen Yaqing 0 896 2020/12/27 20:58 by Chen Yaqing determination of Exchange coupling parameter reza 4 1090 2020/12/22 07:14 by reza About euler angle Liu Jie 0 791 2020/12/16 22:28 by Liu Jie How to relate the sequence for the orbital to atomic orbitals Riemann Dearakhshan 0 820 2020/12/16 03:05 by Riemann Dearakhshan In the ACE Model:What are the criteria for setting the start values？ Zhenzhen Luo 1 935 2020/12/14 19:39 by Naoya Yamaguchi Label d-orbitals in PDOS Lovleen Kaur 3 1136 2020/12/14 14:19 by Lovleen Kaur Filename.dden.cube file Riemann Dearakhshan 1 885 2020/12/14 13:40 by Naoya Yamaguchi Parameter about Symmetry Liu Jie 0 873 2020/12/14 11:45 by Liu Jie scf.kgrid and scf.cutoff yeganeh nasr 0 868 2020/12/13 18:53 by yeganeh nasr Question about the sum of PDOS Liu Jie 2 1002 2020/12/12 18:31 by Liu Jie Difference in the energy value of single Al atom calculated by different method. Lovleen Kaur 1 764 2020/12/11 20:14 by Lovleen Kaur Wrong calculation of chemical potential in some cases Seungjin Kang 1 1055 2020/12/10 15:42 by Naoya Yamaguchi OpenMX3.9 installation error -ubuntu 20.04 server Mangesh Diware 2 1101 2020/12/02 11:28 by Mangesh Diware Born effective charge reza 2 898 2020/11/26 03:15 by reza Phononic spectra Riemann Dearakhshan 1 845 2020/11/26 01:50 by Naoya Yamaguchi Negative scaling factor of spin-orbit coupling Hyeon-Jong Park 0 820 2020/11/20 19:28 by Hyeon-Jong Park Is it possible to use hybrid functional HSE06 in OpenMX? Lovleen Kaur 0 1078 2020/11/20 15:44 by Lovleen Kaur memory consumption of jx processor Ruiwen Xie 1 870 2020/11/20 04:30 by Ruiwen Xie Spin direction in non-collinear DFT calculation Hyeon-Jong Park 0 966 2020/11/19 11:05 by Hyeon-Jong Park Z2FH Riemann Dearakhshan 11 1064 2020/11/18 18:10 by Hikaru Sawahata tensile and compressive strains HOI 2 840 2020/11/13 14:36 by T. Ozaki qustion over second variational method Liu Jie 4 910 2020/11/13 13:45 by T. Ozaki Meaning of FNAN[Gc_AN] hou 4 1001 2020/11/13 09:19 by hou SiC + buffer layer 2x2 unfolding error Malone 7 1074 2020/11/11 07:01 by Malone Ionic contribution of sawtooth potential for electric fields to force on atoms Naoya Yamaguchi 0 1153 2020/11/03 04:49 by Naoya Yamaguchi Test issues Gilad Gani 6 842 2020/11/02 19:36 by Naoya Yamaguchi determination of magnetic moment by charge analysis reza 2 829 2020/11/02 15:22 by reza Atom out of cell during geometry optimization Han 1 784 2020/11/02 13:49 by T. Ozaki OpenMX3.9 installation error Gilad Gani 9 2193 2020/11/01 18:56 by Gilad Gani BLACS WARNING Husnan 1 874 2020/10/31 13:10 by Naoya Yamaguchi optical conductivity and dielectric function in ver. 3.9 reza 2 925 2020/10/31 03:45 by reza Installing OpenMX-3.9 on supercomputer Riemann Dearakhshan 2 1354 2020/10/30 04:47 by Riemann Dearakhshan Macroscopic polarization calculation by Berry's phase HOI 1 769 2020/10/29 01:00 by Naoya Yamaguchi

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