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List of Threads Topics Author Replies Views Last Modified Install OpenMX with GCC 10 Naoya Yamaguchi 1 1677 2020/10/27 14:02 by Naoya Yamaguchi Structure of parallelization in OpenMX Asako Terasawa 2 720 2020/10/26 18:00 by Asako Terasawa Geometry optimization convergence with O(N) methods Mauro Sgroi 3 953 2020/10/23 17:04 by Mauro Sgroi About input files for periodic system under zero bias Lei 0 963 2020/10/22 19:51 by Lei MD energy drift using DC-LNO method Kelvin 6 1046 2020/10/22 16:09 by Mauro Sgroi Calculation of electrochemical potential of an electrode in contact with a liquid Mauro Sgroi 2 821 2020/10/22 15:51 by Mauro Sgroi scf convergence problem in soc calculation reza 4 1029 2020/10/21 20:26 by reza optimization problem reza 2 864 2020/10/21 20:24 by reza Melting temperature Artem Pulkin 1 825 2020/10/21 17:01 by T. Ozaki About Zeeman terms Liu Jie 1 792 2020/10/21 16:42 by T. Ozaki Can we obtain the orbital decomposition of exchange coupling parameter Yi Ding 2 816 2020/10/21 16:36 by T. Ozaki Spin orbit coupling Hamiltonian of isolated atoms Chong Wang 8 1188 2020/10/21 01:01 by T. Ozaki Segmentation fault with version 3.9.2 Mauro Sgroi 2 1274 2020/10/14 16:45 by Mauro Sgroi Unfolding cannot assign atoms in supercell-slab calculations Eike F. Schwier 20 1595 2020/10/12 17:26 by Naoya Yamaguchi Error when Installing OpenMX 3.9 Han 3 1677 2020/10/10 02:28 by Naoya Yamaguchi Clarification on ESM Mauro Sgroi 10 1267 2020/10/08 17:52 by Mauro Sgroi Polarization calculation Sergey 11 1495 2020/10/08 02:46 by Naoya Yamaguchi Error of test calculation and automatic running test Hase Tsubasa 1 4034 2020/10/06 13:39 by Naoya Yamaguchi Problem with md2axsf Mauro Sgroi 5 883 2020/10/03 02:23 by Mauro Sgroi Flat bands around E = 0 eV Malone 2 863 2020/09/30 18:12 by Zsolt unit of k-path in gnuband Yuan 1 784 2020/09/30 12:43 by Naoya Yamaguchi Band dispersion of Fe Zsolt 2 847 2020/09/29 18:52 by Zsolt Large Una energy values Malone 2 768 2020/09/26 01:45 by Malone Per-atom energy from divide-conquer Artem Pulkin 3 802 2020/09/17 07:13 by Artem Pulkin Is restart needed for the final state calculation for binding energies of core levels? Pavel Ondracka 4 897 2020/09/15 15:23 by Pavel Ondracka What will the value of "NEGF.Channel.Num" for eigen channel calculation in AGNR. Lovleen Kaur 1 859 2020/09/13 22:10 by Mitsuaki Kawamura NEGF calculations not starting Elie Moujaes 0 827 2020/09/11 01:16 by Elie Moujaes ERROR: Lapack routine in version 3.9.2 Mauro Sgroi 3 1358 2020/09/11 00:45 by Mauro Sgroi Geometry Optimization with External Electric Field Dihan 0 856 2020/08/25 17:18 by Dihan ESM model on doped trilayer graphene Samuel Dechamps 0 757 2020/08/22 00:50 by Samuel Dechamps Bad termination for band unfolding Wei Lai 2 803 2020/08/16 00:22 by Wei Lai OpenMX in ubuntu 20.04 Te 1 2179 2020/08/14 17:22 by Naoya Yamaguchi Charge convergence for non-equilibrium transport Samuel Dechamps 0 851 2020/08/12 02:33 by Samuel Dechamps "scf.restart" before finishing the first calculation Maedeh 4 915 2020/08/01 18:29 by Maedeh Problem with jx calculations Elie Moujaes 0 945 2020/07/31 03:58 by Elie Moujaes Topological invariant calculation for large system with only gamma kpoint Frank 2 887 2020/07/27 11:46 by Fumiyuki Ishii converged structures Elie Moujaes 2 850 2020/07/25 02:04 by Elie Moujaes Exchange parameters of NiO rhombohedral Elie Moujaes 0 796 2020/07/24 10:41 by Elie Moujaes About mpirun Liu Jie 2 967 2020/07/20 15:42 by Liu Jie Different atomic force from same atomic configuration position Yuanhan 2 833 2020/07/20 08:08 by T. Ozaki MPI problem during compiling Eike F. Schwier 4 3237 2020/07/09 23:13 by Eike F. Schwier Totally wrong convergence in supercell Zuzhang Lin 11 1405 2020/07/02 09:45 by Zuzhang Lin Issue Compiling OpenMX 3.9 David 1 1026 2020/07/01 12:58 by Naoya Yamaguchi Outputting core electron density? Kelvin 2 869 2020/06/27 22:40 by T. Ozaki HS.Fileout-zero imaginary part of spin mixing (spin=3) while including soc Maedeh 8 1596 2020/06/18 04:09 by Maedeh Constrained relaxation Sergey 2 1117 2020/06/10 17:17 by T. Ozaki Electrostatic potential of a molecule Kelvin 1 1413 2020/06/10 17:07 by T. Ozaki User-Defined SNAN+FNAN not working? Kelvin 1 794 2020/06/10 16:55 by T. Ozaki DFT-D3 energy changes between v3.9 and v3.8 Milica Todorovic 4 1284 2020/06/10 16:23 by T. Ozaki installation error-make file deniz 8 3191 2020/06/04 22:32 by Deniz

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