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List of Threads Topics Author Replies Views Last Modified Large Una energy values Malone 2 962 2020/09/26 01:45 by Malone Per-atom energy from divide-conquer Artem Pulkin 3 1004 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 1102 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 1067 2020/09/13 22:10 by Mitsuaki Kawamura NEGF calculations not starting Elie Moujaes 0 1014 2020/09/11 01:16 by Elie Moujaes ERROR: Lapack routine in version 3.9.2 Mauro Sgroi 3 1648 2020/09/11 00:45 by Mauro Sgroi Geometry Optimization with External Electric Field Dihan 0 1142 2020/08/25 17:18 by Dihan ESM model on doped trilayer graphene Samuel Dechamps 0 964 2020/08/22 00:50 by Samuel Dechamps Bad termination for band unfolding Wei Lai 2 984 2020/08/16 00:22 by Wei Lai OpenMX in ubuntu 20.04 Te 1 2871 2020/08/14 17:22 by Naoya Yamaguchi Charge convergence for non-equilibrium transport Samuel Dechamps 0 1060 2020/08/12 02:33 by Samuel Dechamps "scf.restart" before finishing the first calculation Maedeh 4 1145 2020/08/01 18:29 by Maedeh Problem with jx calculations Elie Moujaes 0 1157 2020/07/31 03:58 by Elie Moujaes Topological invariant calculation for large system with only gamma kpoint Frank 2 1092 2020/07/27 11:46 by Fumiyuki Ishii converged structures Elie Moujaes 2 1054 2020/07/25 02:04 by Elie Moujaes Exchange parameters of NiO rhombohedral Elie Moujaes 0 989 2020/07/24 10:41 by Elie Moujaes About mpirun Liu Jie 2 1193 2020/07/20 15:42 by Liu Jie Different atomic force from same atomic configuration position Yuanhan 2 1012 2020/07/20 08:08 by T. Ozaki MPI problem during compiling Eike F. Schwier 4 3673 2020/07/09 23:13 by Eike F. Schwier Totally wrong convergence in supercell Zuzhang Lin 11 1704 2020/07/02 09:45 by Zuzhang Lin Issue Compiling OpenMX 3.9 David 1 1236 2020/07/01 12:58 by Naoya Yamaguchi Outputting core electron density? Kelvin 2 1082 2020/06/27 22:40 by T. Ozaki HS.Fileout-zero imaginary part of spin mixing (spin=3) while including soc Maedeh 8 1931 2020/06/18 04:09 by Maedeh Constrained relaxation Sergey 2 1376 2020/06/10 17:17 by T. Ozaki Electrostatic potential of a molecule Kelvin 1 1671 2020/06/10 17:07 by T. Ozaki User-Defined SNAN+FNAN not working? Kelvin 1 988 2020/06/10 16:55 by T. Ozaki DFT-D3 energy changes between v3.9 and v3.8 Milica Todorovic 4 1589 2020/06/10 16:23 by T. Ozaki installation error-make file deniz 8 3613 2020/06/04 22:32 by Deniz About building OpenMX on ubuntu hiroaki tanzawa 0 978 2020/05/26 18:24 by hiroaki tanzawa Openmx 3.9 compilation sometimes freezes after "outputting data on grids to files..." Christopher 6 1153 2020/05/14 15:23 by T. Ozaki NEB calculation with lattice constant change Yuki S. 1 1046 2020/05/14 15:10 by T. Ozaki Problem about 'make DosMain' Liu Jie 2 1496 2020/05/08 16:41 by Liu Jie Constraint DFT for non-collinear spin orientation-problem in fixing spin orientation Maedeh 2 1204 2020/04/27 20:06 by Maedeh Changing of kpath and re-calculating. Victor 3 1127 2020/04/25 02:33 by Victor The definition for initial spin direction Chong Wang 5 1556 2020/04/24 13:37 by Chong Wang Where in source code is the LCAO decomposition printed to .out file? P 4 1017 2020/04/24 06:17 by P Parameter setting for molecular dynamics(NVT_NH) cpniu 1 1181 2020/04/23 14:55 by Naoya Yamaguchi NEGF issues Luca Sementa 0 1048 2020/04/03 05:26 by Luca Sementa OpenMX 3.9 ELPA MPI/OpenMP hybrid Pui Wai (Leo) Ma 4 1552 2020/04/02 17:06 by Pui Wai (Leo) Ma scf.Ngrid estimate Luca Sementa 3 1226 2020/04/02 03:14 by Luca Sementa Segmentation fault (signal 11) VictorS 5 2687 2020/03/30 20:20 by VictorS Euler Angle Mahyar 4 1977 2020/03/29 15:58 by Mahyar Memory exhaustion by cell optimization Hikaru Sawahata 2 1322 2020/03/28 23:15 by T. Ozaki BerryFlux in slandered output file of calB Umar farooq 6 1304 2020/03/28 20:13 by Hikaru Sawahata PMPI_Comm_size: Invalid communicator, error Garret Wong 3 2684 2020/03/27 11:40 by Garret Wong Surface polarization N.V.Hoi 1 968 2020/03/24 09:34 by T. Ozaki Japanese Manual of OpenMX Ver. 3.9 T. Ozaki 0 965 2020/03/21 17:47 by T. Ozaki Error installing patch 3.9.2 Samuel Dechamps 2 1111 2020/03/20 02:02 by Samuel Dechamps Spin symbol F 1 915 2020/03/12 13:52 by Naoya Yamaguchi calculation time for a small system Yongsheng Zhang 4 1149 2020/03/09 09:56 by T. Ozaki

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