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Topics Author Replies Views Last Modified
Large Una energy valuesMalone27332020/09/26 01:45
by Malone
Per-atom energy from divide-conquerArtem Pulkin37682020/09/17 07:13
by Artem Pulkin
Is restart needed for the final state calculation for binding energies of core levels?Pavel Ondracka48642020/09/15 15:23
by Pavel Ondracka
What will the value of "NEGF.Channel.Num" for eigen channel calculation in AGNR.Lovleen Kaur18232020/09/13 22:10
by Mitsuaki Kawamura
NEGF calculations not startingElie Moujaes07922020/09/11 01:16
by Elie Moujaes
ERROR: Lapack routine in version 3.9.2Mauro Sgroi312862020/09/11 00:45
by Mauro Sgroi
Geometry Optimization with External Electric FieldDihan08052020/08/25 17:18
by Dihan
ESM model on doped trilayer grapheneSamuel Dechamps07262020/08/22 00:50
by Samuel Dechamps
Bad termination for band unfoldingWei Lai27742020/08/16 00:22
by Wei Lai
OpenMX in ubuntu 20.04Te120902020/08/14 17:22
by Naoya Yamaguchi
Charge convergence for non-equilibrium transportSamuel Dechamps08122020/08/12 02:33
by Samuel Dechamps
"scf.restart" before finishing the first calculationMaedeh48722020/08/01 18:29
by Maedeh
Problem with jx calculationsElie Moujaes09042020/07/31 03:58
by Elie Moujaes
Topological invariant calculation for large system with only gamma kpointFrank28482020/07/27 11:46
by Fumiyuki Ishii
converged structuresElie Moujaes28182020/07/25 02:04
by Elie Moujaes
Exchange parameters of NiO rhombohedralElie Moujaes07702020/07/24 10:41
by Elie Moujaes
About mpirunLiu Jie29222020/07/20 15:42
by Liu Jie
Different atomic force from same atomic configuration positionYuanhan27912020/07/20 08:08
by T. Ozaki
MPI problem during compilingEike F. Schwier430792020/07/09 23:13
by Eike F. Schwier
Totally wrong convergence in supercellZuzhang Lin1113312020/07/02 09:45
by Zuzhang Lin
Issue Compiling OpenMX 3.9David19862020/07/01 12:58
by Naoya Yamaguchi
Outputting core electron density?Kelvin28332020/06/27 22:40
by T. Ozaki
HS.Fileout-zero imaginary part of spin mixing (spin=3) while including socMaedeh815192020/06/18 04:09
by Maedeh
Constrained relaxationSergey210552020/06/10 17:17
by T. Ozaki
Electrostatic potential of a moleculeKelvin113372020/06/10 17:07
by T. Ozaki
User-Defined SNAN+FNAN not working?Kelvin17622020/06/10 16:55
by T. Ozaki
DFT-D3 energy changes between v3.9 and v3.8Milica Todorovic412212020/06/10 16:23
by T. Ozaki
installation error-make filedeniz830332020/06/04 22:32
by Deniz
About building OpenMX on ubuntuhiroaki tanzawa07712020/05/26 18:24
by hiroaki tanzawa
Openmx 3.9 compilation sometimes freezes after "outputting data on grids to files..."Christopher68992020/05/14 15:23
by T. Ozaki
NEB calculation with lattice constant changeYuki S.17752020/05/14 15:10
by T. Ozaki
Problem about 'make DosMain'Liu Jie212152020/05/08 16:41
by Liu Jie
Constraint DFT for non-collinear spin orientation-problem in fixing spin orientationMaedeh29362020/04/27 20:06
by Maedeh
Changing of kpath and re-calculating.Victor38452020/04/25 02:33
by Victor
The definition for initial spin directionChong Wang511832020/04/24 13:37
by Chong Wang
Where in source code is the LCAO decomposition printed to .out file?P47872020/04/24 06:17
by P
Parameter setting for molecular dynamics(NVT_NH)cpniu18902020/04/23 14:55
by Naoya Yamaguchi
NEGF issuesLuca Sementa08442020/04/03 05:26
by Luca Sementa
OpenMX 3.9 ELPA MPI/OpenMP hybridPui Wai (Leo) Ma411502020/04/02 17:06
by Pui Wai (Leo) Ma
scf.Ngrid estimateLuca Sementa39422020/04/02 03:14
by Luca Sementa
Segmentation fault (signal 11)VictorS521662020/03/30 20:20
by VictorS
Euler AngleMahyar415092020/03/29 15:58
by Mahyar
Memory exhaustion by cell optimizationHikaru Sawahata210442020/03/28 23:15
by T. Ozaki
BerryFlux in slandered output file of calB Umar farooq610552020/03/28 20:13
by Hikaru Sawahata
PMPI_Comm_size: Invalid communicator, error Garret Wong323062020/03/27 11:40
by Garret Wong
Surface polarizationN.V.Hoi17552020/03/24 09:34
by T. Ozaki
Japanese Manual of OpenMX Ver. 3.9T. Ozaki07502020/03/21 17:47
by T. Ozaki
Error installing patch 3.9.2 Samuel Dechamps29082020/03/20 02:02
by Samuel Dechamps
Spin symbolF17072020/03/12 13:52
by Naoya Yamaguchi
calculation time for a small systemYongsheng Zhang49102020/03/09 09:56
by T. Ozaki

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