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List of Threads Topics Author Replies Views Last Modified Melting temperature Artem Pulkin 1 807 2020/10/21 17:01 by T. Ozaki About Zeeman terms Liu Jie 1 783 2020/10/21 16:42 by T. Ozaki Can we obtain the orbital decomposition of exchange coupling parameter Yi Ding 2 805 2020/10/21 16:36 by T. Ozaki Spin orbit coupling Hamiltonian of isolated atoms Chong Wang 8 1159 2020/10/21 01:01 by T. Ozaki Segmentation fault with version 3.9.2 Mauro Sgroi 2 1251 2020/10/14 16:45 by Mauro Sgroi Unfolding cannot assign atoms in supercell-slab calculations Eike F. Schwier 20 1565 2020/10/12 17:26 by Naoya Yamaguchi Error when Installing OpenMX 3.9 Han 3 1646 2020/10/10 02:28 by Naoya Yamaguchi Clarification on ESM Mauro Sgroi 10 1244 2020/10/08 17:52 by Mauro Sgroi Polarization calculation Sergey 11 1461 2020/10/08 02:46 by Naoya Yamaguchi Error of test calculation and automatic running test Hase Tsubasa 1 3879 2020/10/06 13:39 by Naoya Yamaguchi Problem with md2axsf Mauro Sgroi 5 871 2020/10/03 02:23 by Mauro Sgroi Flat bands around E = 0 eV Malone 2 854 2020/09/30 18:12 by Zsolt unit of k-path in gnuband Yuan 1 774 2020/09/30 12:43 by Naoya Yamaguchi Band dispersion of Fe Zsolt 2 838 2020/09/29 18:52 by Zsolt Large Una energy values Malone 2 759 2020/09/26 01:45 by Malone Per-atom energy from divide-conquer Artem Pulkin 3 790 2020/09/17 07:13 by Artem Pulkin Is restart needed for the final state calculation for binding energies of core levels? Pavel Ondracka 4 889 2020/09/15 15:23 by Pavel Ondracka What will the value of "NEGF.Channel.Num" for eigen channel calculation in AGNR. Lovleen Kaur 1 846 2020/09/13 22:10 by Mitsuaki Kawamura NEGF calculations not starting Elie Moujaes 0 815 2020/09/11 01:16 by Elie Moujaes ERROR: Lapack routine in version 3.9.2 Mauro Sgroi 3 1342 2020/09/11 00:45 by Mauro Sgroi Geometry Optimization with External Electric Field Dihan 0 834 2020/08/25 17:18 by Dihan ESM model on doped trilayer graphene Samuel Dechamps 0 742 2020/08/22 00:50 by Samuel Dechamps Bad termination for band unfolding Wei Lai 2 794 2020/08/16 00:22 by Wei Lai OpenMX in ubuntu 20.04 Te 1 2146 2020/08/14 17:22 by Naoya Yamaguchi Charge convergence for non-equilibrium transport Samuel Dechamps 0 839 2020/08/12 02:33 by Samuel Dechamps "scf.restart" before finishing the first calculation Maedeh 4 904 2020/08/01 18:29 by Maedeh Problem with jx calculations Elie Moujaes 0 931 2020/07/31 03:58 by Elie Moujaes Topological invariant calculation for large system with only gamma kpoint Frank 2 877 2020/07/27 11:46 by Fumiyuki Ishii converged structures Elie Moujaes 2 837 2020/07/25 02:04 by Elie Moujaes Exchange parameters of NiO rhombohedral Elie Moujaes 0 787 2020/07/24 10:41 by Elie Moujaes About mpirun Liu Jie 2 947 2020/07/20 15:42 by Liu Jie Different atomic force from same atomic configuration position Yuanhan 2 821 2020/07/20 08:08 by T. Ozaki MPI problem during compiling Eike F. Schwier 4 3179 2020/07/09 23:13 by Eike F. Schwier Totally wrong convergence in supercell Zuzhang Lin 11 1384 2020/07/02 09:45 by Zuzhang Lin Issue Compiling OpenMX 3.9 David 1 1008 2020/07/01 12:58 by Naoya Yamaguchi Outputting core electron density? Kelvin 2 857 2020/06/27 22:40 by T. Ozaki HS.Fileout-zero imaginary part of spin mixing (spin=3) while including soc Maedeh 8 1564 2020/06/18 04:09 by Maedeh Constrained relaxation Sergey 2 1095 2020/06/10 17:17 by T. Ozaki Electrostatic potential of a molecule Kelvin 1 1390 2020/06/10 17:07 by T. Ozaki User-Defined SNAN+FNAN not working? Kelvin 1 782 2020/06/10 16:55 by T. Ozaki DFT-D3 energy changes between v3.9 and v3.8 Milica Todorovic 4 1255 2020/06/10 16:23 by T. Ozaki installation error-make file deniz 8 3122 2020/06/04 22:32 by Deniz About building OpenMX on ubuntu hiroaki tanzawa 0 787 2020/05/26 18:24 by hiroaki tanzawa Openmx 3.9 compilation sometimes freezes after "outputting data on grids to files..." Christopher 6 926 2020/05/14 15:23 by T. Ozaki NEB calculation with lattice constant change Yuki S. 1 809 2020/05/14 15:10 by T. Ozaki Problem about 'make DosMain' Liu Jie 2 1251 2020/05/08 16:41 by Liu Jie Constraint DFT for non-collinear spin orientation-problem in fixing spin orientation Maedeh 2 961 2020/04/27 20:06 by Maedeh Changing of kpath and re-calculating. Victor 3 869 2020/04/25 02:33 by Victor The definition for initial spin direction Chong Wang 5 1233 2020/04/24 13:37 by Chong Wang Where in source code is the LCAO decomposition printed to .out file? P 4 806 2020/04/24 06:17 by P

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