OpenMX Forum

New Thread | Return Home | Mailing List | Points of Concern | Search | Past Log | Administration

List of Threads Topics Author Replies Views Last Modified Label d-orbitals in PDOS Lovleen Kaur 3 1064 2020/12/14 14:19 by Lovleen Kaur Filename.dden.cube file Riemann Dearakhshan 1 839 2020/12/14 13:40 by Naoya Yamaguchi Parameter about Symmetry Liu Jie 0 823 2020/12/14 11:45 by Liu Jie scf.kgrid and scf.cutoff yeganeh nasr 0 818 2020/12/13 18:53 by yeganeh nasr Question about the sum of PDOS Liu Jie 2 951 2020/12/12 18:31 by Liu Jie Difference in the energy value of single Al atom calculated by different method. Lovleen Kaur 1 726 2020/12/11 20:14 by Lovleen Kaur Wrong calculation of chemical potential in some cases Seungjin Kang 1 992 2020/12/10 15:42 by Naoya Yamaguchi OpenMX3.9 installation error -ubuntu 20.04 server Mangesh Diware 2 1043 2020/12/02 11:28 by Mangesh Diware Born effective charge reza 2 842 2020/11/26 03:15 by reza Phononic spectra Riemann Dearakhshan 1 809 2020/11/26 01:50 by Naoya Yamaguchi Negative scaling factor of spin-orbit coupling Hyeon-Jong Park 0 780 2020/11/20 19:28 by Hyeon-Jong Park Is it possible to use hybrid functional HSE06 in OpenMX? Lovleen Kaur 0 1015 2020/11/20 15:44 by Lovleen Kaur memory consumption of jx processor Ruiwen Xie 1 831 2020/11/20 04:30 by Ruiwen Xie Spin direction in non-collinear DFT calculation Hyeon-Jong Park 0 909 2020/11/19 11:05 by Hyeon-Jong Park Z2FH Riemann Dearakhshan 11 1015 2020/11/18 18:10 by Hikaru Sawahata tensile and compressive strains HOI 2 804 2020/11/13 14:36 by T. Ozaki qustion over second variational method Liu Jie 4 859 2020/11/13 13:45 by T. Ozaki Meaning of FNAN[Gc_AN] hou 4 938 2020/11/13 09:19 by hou SiC + buffer layer 2x2 unfolding error Malone 7 1001 2020/11/11 07:01 by Malone Ionic contribution of sawtooth potential for electric fields to force on atoms Naoya Yamaguchi 0 1118 2020/11/03 04:49 by Naoya Yamaguchi Test issues Gilad Gani 6 799 2020/11/02 19:36 by Naoya Yamaguchi determination of magnetic moment by charge analysis reza 2 792 2020/11/02 15:22 by reza Atom out of cell during geometry optimization Han 1 752 2020/11/02 13:49 by T. Ozaki OpenMX3.9 installation error Gilad Gani 9 2034 2020/11/01 18:56 by Gilad Gani BLACS WARNING Husnan 1 825 2020/10/31 13:10 by Naoya Yamaguchi optical conductivity and dielectric function in ver. 3.9 reza 2 882 2020/10/31 03:45 by reza Installing OpenMX-3.9 on supercomputer Riemann Dearakhshan 2 1286 2020/10/30 04:47 by Riemann Dearakhshan Macroscopic polarization calculation by Berry's phase HOI 1 729 2020/10/29 01:00 by Naoya Yamaguchi Install OpenMX with GCC 10 Naoya Yamaguchi 1 1568 2020/10/27 14:02 by Naoya Yamaguchi Structure of parallelization in OpenMX Asako Terasawa 2 689 2020/10/26 18:00 by Asako Terasawa Geometry optimization convergence with O(N) methods Mauro Sgroi 3 906 2020/10/23 17:04 by Mauro Sgroi About input files for periodic system under zero bias Lei 0 912 2020/10/22 19:51 by Lei MD energy drift using DC-LNO method Kelvin 6 1015 2020/10/22 16:09 by Mauro Sgroi Calculation of electrochemical potential of an electrode in contact with a liquid Mauro Sgroi 2 783 2020/10/22 15:51 by Mauro Sgroi scf convergence problem in soc calculation reza 4 972 2020/10/21 20:26 by reza optimization problem reza 2 823 2020/10/21 20:24 by reza Melting temperature Artem Pulkin 1 777 2020/10/21 17:01 by T. Ozaki About Zeeman terms Liu Jie 1 762 2020/10/21 16:42 by T. Ozaki Can we obtain the orbital decomposition of exchange coupling parameter Yi Ding 2 781 2020/10/21 16:36 by T. Ozaki Spin orbit coupling Hamiltonian of isolated atoms Chong Wang 8 1115 2020/10/21 01:01 by T. Ozaki Segmentation fault with version 3.9.2 Mauro Sgroi 2 1195 2020/10/14 16:45 by Mauro Sgroi Unfolding cannot assign atoms in supercell-slab calculations Eike F. Schwier 20 1526 2020/10/12 17:26 by Naoya Yamaguchi Error when Installing OpenMX 3.9 Han 3 1595 2020/10/10 02:28 by Naoya Yamaguchi Clarification on ESM Mauro Sgroi 10 1219 2020/10/08 17:52 by Mauro Sgroi Polarization calculation Sergey 11 1397 2020/10/08 02:46 by Naoya Yamaguchi Error of test calculation and automatic running test Hase Tsubasa 1 3711 2020/10/06 13:39 by Naoya Yamaguchi Problem with md2axsf Mauro Sgroi 5 843 2020/10/03 02:23 by Mauro Sgroi Flat bands around E = 0 eV Malone 2 829 2020/09/30 18:12 by Zsolt unit of k-path in gnuband Yuan 1 753 2020/09/30 12:43 by Naoya Yamaguchi Band dispersion of Fe Zsolt 2 808 2020/09/29 18:52 by Zsolt

Page: [1] [2] [3] [4] [5] [6] [7] [8] [9] [10] [11] [12] [13] [14] [15] [16] [17] [18] [19] [20] [21] [22] [23] [24] [25] [26] [27] [28] [29] [30] [31]

Open Thread    Locked Thread    Alarm（More than 900 replies）   Message from Administrator

- Web Patio -