OpenMX Forum

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

List of Threads Topics Author Replies Views Last Modified unit of k-path in gnuband Yuan 1 955 2020/09/30 12:43 by Naoya Yamaguchi Band dispersion of Fe Zsolt 2 1045 2020/09/29 18:52 by Zsolt Large Una energy values Malone 2 967 2020/09/26 01:45 by Malone Per-atom energy from divide-conquer Artem Pulkin 3 1011 2020/09/17 07:13 by Artem Pulkin Is restart needed for the final state calculation for binding energies of core levels? Pavel Ondracka 4 1108 2020/09/15 15:23 by Pavel Ondracka What will the value of "NEGF.Channel.Num" for eigen channel calculation in AGNR. Lovleen Kaur 1 1077 2020/09/13 22:10 by Mitsuaki Kawamura NEGF calculations not starting Elie Moujaes 0 1018 2020/09/11 01:16 by Elie Moujaes ERROR: Lapack routine in version 3.9.2 Mauro Sgroi 3 1658 2020/09/11 00:45 by Mauro Sgroi Geometry Optimization with External Electric Field Dihan 0 1149 2020/08/25 17:18 by Dihan ESM model on doped trilayer graphene Samuel Dechamps 0 969 2020/08/22 00:50 by Samuel Dechamps Bad termination for band unfolding Wei Lai 2 992 2020/08/16 00:22 by Wei Lai OpenMX in ubuntu 20.04 Te 1 2912 2020/08/14 17:22 by Naoya Yamaguchi Charge convergence for non-equilibrium transport Samuel Dechamps 0 1065 2020/08/12 02:33 by Samuel Dechamps "scf.restart" before finishing the first calculation Maedeh 4 1152 2020/08/01 18:29 by Maedeh Problem with jx calculations Elie Moujaes 0 1162 2020/07/31 03:58 by Elie Moujaes Topological invariant calculation for large system with only gamma kpoint Frank 2 1097 2020/07/27 11:46 by Fumiyuki Ishii converged structures Elie Moujaes 2 1058 2020/07/25 02:04 by Elie Moujaes Exchange parameters of NiO rhombohedral Elie Moujaes 0 995 2020/07/24 10:41 by Elie Moujaes About mpirun Liu Jie 2 1197 2020/07/20 15:42 by Liu Jie Different atomic force from same atomic configuration position Yuanhan 2 1016 2020/07/20 08:08 by T. Ozaki MPI problem during compiling Eike F. Schwier 4 3688 2020/07/09 23:13 by Eike F. Schwier Totally wrong convergence in supercell Zuzhang Lin 11 1715 2020/07/02 09:45 by Zuzhang Lin Issue Compiling OpenMX 3.9 David 1 1245 2020/07/01 12:58 by Naoya Yamaguchi Outputting core electron density? Kelvin 2 1089 2020/06/27 22:40 by T. Ozaki HS.Fileout-zero imaginary part of spin mixing (spin=3) while including soc Maedeh 8 1948 2020/06/18 04:09 by Maedeh Constrained relaxation Sergey 2 1382 2020/06/10 17:17 by T. Ozaki Electrostatic potential of a molecule Kelvin 1 1679 2020/06/10 17:07 by T. Ozaki User-Defined SNAN+FNAN not working? Kelvin 1 993 2020/06/10 16:55 by T. Ozaki DFT-D3 energy changes between v3.9 and v3.8 Milica Todorovic 4 1597 2020/06/10 16:23 by T. Ozaki installation error-make file deniz 8 3632 2020/06/04 22:32 by Deniz About building OpenMX on ubuntu hiroaki tanzawa 0 982 2020/05/26 18:24 by hiroaki tanzawa Openmx 3.9 compilation sometimes freezes after "outputting data on grids to files..." Christopher 6 1162 2020/05/14 15:23 by T. Ozaki NEB calculation with lattice constant change Yuki S. 1 1050 2020/05/14 15:10 by T. Ozaki Problem about 'make DosMain' Liu Jie 2 1501 2020/05/08 16:41 by Liu Jie Constraint DFT for non-collinear spin orientation-problem in fixing spin orientation Maedeh 2 1215 2020/04/27 20:06 by Maedeh Changing of kpath and re-calculating. Victor 3 1132 2020/04/25 02:33 by Victor The definition for initial spin direction Chong Wang 5 1564 2020/04/24 13:37 by Chong Wang Where in source code is the LCAO decomposition printed to .out file? P 4 1024 2020/04/24 06:17 by P Parameter setting for molecular dynamics(NVT_NH) cpniu 1 1191 2020/04/23 14:55 by Naoya Yamaguchi NEGF issues Luca Sementa 0 1055 2020/04/03 05:26 by Luca Sementa OpenMX 3.9 ELPA MPI/OpenMP hybrid Pui Wai (Leo) Ma 4 1562 2020/04/02 17:06 by Pui Wai (Leo) Ma scf.Ngrid estimate Luca Sementa 3 1234 2020/04/02 03:14 by Luca Sementa Segmentation fault (signal 11) VictorS 5 2705 2020/03/30 20:20 by VictorS Euler Angle Mahyar 4 1990 2020/03/29 15:58 by Mahyar Memory exhaustion by cell optimization Hikaru Sawahata 2 1329 2020/03/28 23:15 by T. Ozaki BerryFlux in slandered output file of calB Umar farooq 6 1315 2020/03/28 20:13 by Hikaru Sawahata PMPI_Comm_size: Invalid communicator, error Garret Wong 3 2696 2020/03/27 11:40 by Garret Wong Surface polarization N.V.Hoi 1 972 2020/03/24 09:34 by T. Ozaki Japanese Manual of OpenMX Ver. 3.9 T. Ozaki 0 968 2020/03/21 17:47 by T. Ozaki Error installing patch 3.9.2 Samuel Dechamps 2 1115 2020/03/20 02:02 by Samuel Dechamps

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] [32]

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

- Web Patio -