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List of Threads Topics Author Replies Views Last Modified Geometry optimization convergence with O(N) methods Mauro Sgroi 3 340 2020/10/23 17:04 by Mauro Sgroi About input files for periodic system under zero bias Lei 0 277 2020/10/22 19:51 by Lei MD energy drift using DC-LNO method Kelvin 6 451 2020/10/22 16:09 by Mauro Sgroi Calculation of electrochemical potential of an electrode in contact with a liquid Mauro Sgroi 2 279 2020/10/22 15:51 by Mauro Sgroi scf convergence problem in soc calculation reza 4 351 2020/10/21 20:26 by reza optimization problem reza 2 266 2020/10/21 20:24 by reza Melting temperature Artem Pulkin 1 250 2020/10/21 17:01 by T. Ozaki About Zeeman terms Liu Jie 1 271 2020/10/21 16:42 by T. Ozaki Can we obtain the orbital decomposition of exchange coupling parameter Yi Ding 2 274 2020/10/21 16:36 by T. Ozaki Spin orbit coupling Hamiltonian of isolated atoms Chong Wang 8 408 2020/10/21 01:01 by T. Ozaki Segmentation fault with version 3.9.2 Mauro Sgroi 2 291 2020/10/14 16:45 by Mauro Sgroi Unfolding cannot assign atoms in supercell-slab calculations Eike F. Schwier 20 649 2020/10/12 17:26 by Naoya Yamaguchi Error when Installing OpenMX 3.9 Han 3 561 2020/10/10 02:28 by Naoya Yamaguchi Clarification on ESM Mauro Sgroi 10 436 2020/10/08 17:52 by Mauro Sgroi Polarization calculation Sergey 11 386 2020/10/08 02:46 by Naoya Yamaguchi Error of test calculation and automatic running test Hase Tsubasa 1 824 2020/10/06 13:39 by Naoya Yamaguchi Problem with md2axsf Mauro Sgroi 5 300 2020/10/03 02:23 by Mauro Sgroi Flat bands around E = 0 eV Malone 2 289 2020/09/30 18:12 by Zsolt unit of k-path in gnuband Yuan 1 250 2020/09/30 12:43 by Naoya Yamaguchi Band dispersion of Fe Zsolt 2 292 2020/09/29 18:52 by Zsolt Large Una energy values Malone 2 257 2020/09/26 01:45 by Malone Per-atom energy from divide-conquer Artem Pulkin 3 272 2020/09/17 07:13 by Artem Pulkin Is restart needed for the final state calculation for binding energies of core levels? Pavel Ondracka 4 369 2020/09/15 15:23 by Pavel Ondracka What will the value of "NEGF.Channel.Num" for eigen channel calculation in AGNR. Lovleen Kaur 1 291 2020/09/13 22:10 by Mitsuaki Kawamura NEGF calculations not starting Elie Moujaes 0 256 2020/09/11 01:16 by Elie Moujaes ERROR: Lapack routine in version 3.9.2 Mauro Sgroi 3 430 2020/09/11 00:45 by Mauro Sgroi Geometry Optimization with External Electric Field Dihan 0 305 2020/08/25 17:18 by Dihan ESM model on doped trilayer graphene Samuel Dechamps 0 286 2020/08/22 00:50 by Samuel Dechamps Bad termination for band unfolding Wei Lai 2 302 2020/08/16 00:22 by Wei Lai OpenMX in ubuntu 20.04 Te 1 803 2020/08/14 17:22 by Naoya Yamaguchi Charge convergence for non-equilibrium transport Samuel Dechamps 0 302 2020/08/12 02:33 by Samuel Dechamps "scf.restart" before finishing the first calculation Maedeh 4 359 2020/08/01 18:29 by Maedeh Problem with jx calculations Elie Moujaes 0 343 2020/07/31 03:58 by Elie Moujaes Topological invariant calculation for large system with only gamma kpoint Frank 2 350 2020/07/27 11:46 by Fumiyuki Ishii converged structures Elie Moujaes 2 325 2020/07/25 02:04 by Elie Moujaes Exchange parameters of NiO rhombohedral Elie Moujaes 0 290 2020/07/24 10:41 by Elie Moujaes About mpirun Liu Jie 2 324 2020/07/20 15:42 by Liu Jie Different atomic force from same atomic configuration position Yuanhan 2 320 2020/07/20 08:08 by T. Ozaki MPI problem during compiling Eike F. Schwier 4 1237 2020/07/09 23:13 by Eike F. Schwier Totally wrong convergence in supercell Zuzhang Lin 11 525 2020/07/02 09:45 by Zuzhang Lin Issue Compiling OpenMX 3.9 David 1 415 2020/07/01 12:58 by Naoya Yamaguchi Outputting core electron density? Kelvin 2 315 2020/06/27 22:40 by T. Ozaki HS.Fileout-zero imaginary part of spin mixing (spin=3) while including soc Maedeh 8 604 2020/06/18 04:09 by Maedeh Constrained relaxation Sergey 2 390 2020/06/10 17:17 by T. Ozaki Electrostatic potential of a molecule Kelvin 1 484 2020/06/10 17:07 by T. Ozaki User-Defined SNAN+FNAN not working? Kelvin 1 297 2020/06/10 16:55 by T. Ozaki DFT-D3 energy changes between v3.9 and v3.8 Milica Todorovic 4 468 2020/06/10 16:23 by T. Ozaki installation error-make file deniz 8 983 2020/06/04 22:32 by Deniz About building OpenMX on ubuntu hiroaki tanzawa 0 339 2020/05/26 18:24 by hiroaki tanzawa Openmx 3.9 compilation sometimes freezes after "outputting data on grids to files..." Christopher 6 413 2020/05/14 15:23 by T. Ozaki

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