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Topics Author Replies Views Last Modified
Geometry optimization convergence with O(N) methodsMauro Sgroi33402020/10/23 17:04
by Mauro Sgroi
About input files for periodic system under zero biasLei 02772020/10/22 19:51
by Lei
MD energy drift using DC-LNO methodKelvin64512020/10/22 16:09
by Mauro Sgroi
Calculation of electrochemical potential of an electrode in contact with a liquidMauro Sgroi22792020/10/22 15:51
by Mauro Sgroi
scf convergence problem in soc calculationreza43512020/10/21 20:26
by reza
optimization problem reza22662020/10/21 20:24
by reza
Melting temperatureArtem Pulkin12502020/10/21 17:01
by T. Ozaki
About Zeeman termsLiu Jie12712020/10/21 16:42
by T. Ozaki
Can we obtain the orbital decomposition of exchange coupling parameterYi Ding22742020/10/21 16:36
by T. Ozaki
Spin orbit coupling Hamiltonian of isolated atomsChong Wang84082020/10/21 01:01
by T. Ozaki
Segmentation fault with version 3.9.2Mauro Sgroi22912020/10/14 16:45
by Mauro Sgroi
Unfolding cannot assign atoms in supercell-slab calculationsEike F. Schwier206492020/10/12 17:26
by Naoya Yamaguchi
Error when Installing OpenMX 3.9 Han35612020/10/10 02:28
by Naoya Yamaguchi
Clarification on ESMMauro Sgroi104362020/10/08 17:52
by Mauro Sgroi
Polarization calculationSergey113862020/10/08 02:46
by Naoya Yamaguchi
Error of test calculation and automatic running testHase Tsubasa18242020/10/06 13:39
by Naoya Yamaguchi
Problem with md2axsfMauro Sgroi53002020/10/03 02:23
by Mauro Sgroi
Flat bands around E = 0 eVMalone22892020/09/30 18:12
by Zsolt
unit of k-path in gnuband Yuan12502020/09/30 12:43
by Naoya Yamaguchi
Band dispersion of FeZsolt22922020/09/29 18:52
by Zsolt
Large Una energy valuesMalone22572020/09/26 01:45
by Malone
Per-atom energy from divide-conquerArtem Pulkin32722020/09/17 07:13
by Artem Pulkin
Is restart needed for the final state calculation for binding energies of core levels?Pavel Ondracka43692020/09/15 15:23
by Pavel Ondracka
What will the value of "NEGF.Channel.Num" for eigen channel calculation in AGNR.Lovleen Kaur12912020/09/13 22:10
by Mitsuaki Kawamura
NEGF calculations not startingElie Moujaes02562020/09/11 01:16
by Elie Moujaes
ERROR: Lapack routine in version 3.9.2Mauro Sgroi34302020/09/11 00:45
by Mauro Sgroi
Geometry Optimization with External Electric FieldDihan03052020/08/25 17:18
by Dihan
ESM model on doped trilayer grapheneSamuel Dechamps02862020/08/22 00:50
by Samuel Dechamps
Bad termination for band unfoldingWei Lai23022020/08/16 00:22
by Wei Lai
OpenMX in ubuntu 20.04Te18032020/08/14 17:22
by Naoya Yamaguchi
Charge convergence for non-equilibrium transportSamuel Dechamps03022020/08/12 02:33
by Samuel Dechamps
"scf.restart" before finishing the first calculationMaedeh43592020/08/01 18:29
by Maedeh
Problem with jx calculationsElie Moujaes03432020/07/31 03:58
by Elie Moujaes
Topological invariant calculation for large system with only gamma kpointFrank23502020/07/27 11:46
by Fumiyuki Ishii
converged structuresElie Moujaes23252020/07/25 02:04
by Elie Moujaes
Exchange parameters of NiO rhombohedralElie Moujaes02902020/07/24 10:41
by Elie Moujaes
About mpirunLiu Jie23242020/07/20 15:42
by Liu Jie
Different atomic force from same atomic configuration positionYuanhan23202020/07/20 08:08
by T. Ozaki
MPI problem during compilingEike F. Schwier412372020/07/09 23:13
by Eike F. Schwier
Totally wrong convergence in supercellZuzhang Lin115252020/07/02 09:45
by Zuzhang Lin
Issue Compiling OpenMX 3.9David14152020/07/01 12:58
by Naoya Yamaguchi
Outputting core electron density?Kelvin23152020/06/27 22:40
by T. Ozaki
HS.Fileout-zero imaginary part of spin mixing (spin=3) while including socMaedeh86042020/06/18 04:09
by Maedeh
Constrained relaxationSergey23902020/06/10 17:17
by T. Ozaki
Electrostatic potential of a moleculeKelvin14842020/06/10 17:07
by T. Ozaki
User-Defined SNAN+FNAN not working?Kelvin12972020/06/10 16:55
by T. Ozaki
DFT-D3 energy changes between v3.9 and v3.8Milica Todorovic44682020/06/10 16:23
by T. Ozaki
installation error-make filedeniz89832020/06/04 22:32
by Deniz
About building OpenMX on ubuntuhiroaki tanzawa03392020/05/26 18:24
by hiroaki tanzawa
Openmx 3.9 compilation sometimes freezes after "outputting data on grids to files..."Christopher64132020/05/14 15:23
by T. Ozaki

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