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List of Threads Topics Author Replies Views Last Modified How to Resume the calculations after it crashed Simba 3 706 2021/06/13 03:59 by Naoya Yamaguchi Different Z2 Invariants with and without Band.dispersion 'on' Simba 4 800 2021/06/09 22:48 by T. Ozaki Non-Integer Chern Number (CN)? Simba 6 917 2021/06/04 14:21 by Naoya Yamaguchi SCF setting about geometry optimization or variable cell optimization Z 2 772 2021/06/01 16:56 by Z Computing Z2 invariant for 1D graphene nanoribbons (GNRs) by Z2FH Yubin 7 1431 2021/05/25 22:52 by Simba stress tensor and band energy Pavel Ondracka 1 774 2021/05/25 17:29 by Naoya Yamaguchi spin spiral calculation not converge mani 0 825 2021/05/25 05:53 by mani Chern number wlliu 7 968 2021/05/24 22:39 by Simba The meaning of Rn in HS.out Mao 2 925 2021/05/17 17:14 by Mao A problem about band generating by gnuplot Z 2 779 2021/05/12 21:17 by Z PAO visulization Xin 3 719 2021/05/11 02:43 by Naoya Yamaguchi ERROR: Lapack routine DSTEQR failed mani 6 1761 2021/05/03 23:10 by Naoya Yamaguchi Segmentation fault mani 2 1580 2021/05/03 10:03 by mani installatin openmx3.9 error Adam 24 1877 2021/04/23 01:35 by Naoya Yamaguchi An error : "Num. of grids overlapping with atom" after mpirun openmx3.9 Adam 1 1036 2021/04/17 20:51 by Naoya Yamaguchi input file for the restart calculation reza 9 1012 2021/04/15 02:17 by Naoya Yamaguchi Crys-MnO example from work Sergey 5 1072 2021/04/11 18:42 by Mehdi about "Automatic running test with large-scale systems" (openmx3.9) Hiromi Hayashi 0 791 2021/03/30 17:34 by Hiromi Hayashi Compilation Error: openmx 3.9 Renato 2 1287 2021/03/04 11:47 by Renato installatin openmx3.9 with intel-fortran compilers mani 10 1857 2021/03/02 23:07 by mehdi Negative charge Nd ions within DFT+U calculation Aleksey 1 1187 2021/02/19 15:00 by Jhon W. Gonzalez NEB: how to decide the MD.Opt.criterion value Borong 6 1133 2021/02/05 10:27 by Borong No rule to make target `Cluster_DFT.c', needed by `Cluster_DFT.o'. Stop. Riemann Dearakhshan 1 863 2020/12/31 18:56 by Naoya Yamaguchi STM Simulation doesn't work when solver is Cluster Kelvin 1 944 2020/12/28 02:42 by Naoya Yamaguchi How to analyze Orbital magnetic Moment Chen Yaqing 0 998 2020/12/27 20:58 by Chen Yaqing determination of Exchange coupling parameter reza 4 1220 2020/12/22 07:14 by reza About euler angle Liu Jie 0 888 2020/12/16 22:28 by Liu Jie How to relate the sequence for the orbital to atomic orbitals Riemann Dearakhshan 0 925 2020/12/16 03:05 by Riemann Dearakhshan In the ACE Model:What are the criteria for setting the start values？ Zhenzhen Luo 1 1066 2020/12/14 19:39 by Naoya Yamaguchi Label d-orbitals in PDOS Lovleen Kaur 3 1252 2020/12/14 14:19 by Lovleen Kaur Filename.dden.cube file Riemann Dearakhshan 1 999 2020/12/14 13:40 by Naoya Yamaguchi Parameter about Symmetry Liu Jie 0 992 2020/12/14 11:45 by Liu Jie scf.kgrid and scf.cutoff yeganeh nasr 0 982 2020/12/13 18:53 by yeganeh nasr Question about the sum of PDOS Liu Jie 2 1121 2020/12/12 18:31 by Liu Jie Difference in the energy value of single Al atom calculated by different method. Lovleen Kaur 1 863 2020/12/11 20:14 by Lovleen Kaur Wrong calculation of chemical potential in some cases Seungjin Kang 1 1169 2020/12/10 15:42 by Naoya Yamaguchi OpenMX3.9 installation error -ubuntu 20.04 server Mangesh Diware 2 1206 2020/12/02 11:28 by Mangesh Diware Born effective charge reza 2 1016 2020/11/26 03:15 by reza Phononic spectra Riemann Dearakhshan 1 945 2020/11/26 01:50 by Naoya Yamaguchi Negative scaling factor of spin-orbit coupling Hyeon-Jong Park 0 922 2020/11/20 19:28 by Hyeon-Jong Park Is it possible to use hybrid functional HSE06 in OpenMX? Lovleen Kaur 0 1188 2020/11/20 15:44 by Lovleen Kaur memory consumption of jx processor Ruiwen Xie 1 971 2020/11/20 04:30 by Ruiwen Xie Spin direction in non-collinear DFT calculation Hyeon-Jong Park 0 1080 2020/11/19 11:05 by Hyeon-Jong Park Z2FH Riemann Dearakhshan 11 1164 2020/11/18 18:10 by Hikaru Sawahata tensile and compressive strains HOI 2 934 2020/11/13 14:36 by T. Ozaki qustion over second variational method Liu Jie 4 1015 2020/11/13 13:45 by T. Ozaki Meaning of FNAN[Gc_AN] hou 4 1121 2020/11/13 09:19 by hou SiC + buffer layer 2x2 unfolding error Malone 7 1189 2020/11/11 07:01 by Malone Ionic contribution of sawtooth potential for electric fields to force on atoms Naoya Yamaguchi 0 1256 2020/11/03 04:49 by Naoya Yamaguchi Test issues Gilad Gani 6 966 2020/11/02 19:36 by Naoya Yamaguchi

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