OpenMX Forum
New Thread | Return Home | Mailing List | Points of Concern | Search | Past Log | Administration    

List of Threads

Topics Author Replies Views Last Modified
Per-atom energy from divide-conquerArtem Pulkin310012020/09/17 07:13
by Artem Pulkin
Is restart needed for the final state calculation for binding energies of core levels?Pavel Ondracka410982020/09/15 15:23
by Pavel Ondracka
What will the value of "NEGF.Channel.Num" for eigen channel calculation in AGNR.Lovleen Kaur110652020/09/13 22:10
by Mitsuaki Kawamura
NEGF calculations not startingElie Moujaes010072020/09/11 01:16
by Elie Moujaes
ERROR: Lapack routine in version 3.9.2Mauro Sgroi316382020/09/11 00:45
by Mauro Sgroi
Geometry Optimization with External Electric FieldDihan011392020/08/25 17:18
by Dihan
ESM model on doped trilayer grapheneSamuel Dechamps09602020/08/22 00:50
by Samuel Dechamps
Bad termination for band unfoldingWei Lai29822020/08/16 00:22
by Wei Lai
OpenMX in ubuntu 20.04Te128502020/08/14 17:22
by Naoya Yamaguchi
Charge convergence for non-equilibrium transportSamuel Dechamps010572020/08/12 02:33
by Samuel Dechamps
"scf.restart" before finishing the first calculationMaedeh411332020/08/01 18:29
by Maedeh
Problem with jx calculationsElie Moujaes011522020/07/31 03:58
by Elie Moujaes
Topological invariant calculation for large system with only gamma kpointFrank210852020/07/27 11:46
by Fumiyuki Ishii
converged structuresElie Moujaes210502020/07/25 02:04
by Elie Moujaes
Exchange parameters of NiO rhombohedralElie Moujaes09832020/07/24 10:41
by Elie Moujaes
About mpirunLiu Jie211852020/07/20 15:42
by Liu Jie
Different atomic force from same atomic configuration positionYuanhan210062020/07/20 08:08
by T. Ozaki
MPI problem during compilingEike F. Schwier436632020/07/09 23:13
by Eike F. Schwier
Totally wrong convergence in supercellZuzhang Lin1116832020/07/02 09:45
by Zuzhang Lin
Issue Compiling OpenMX 3.9David112292020/07/01 12:58
by Naoya Yamaguchi
Outputting core electron density?Kelvin210762020/06/27 22:40
by T. Ozaki
HS.Fileout-zero imaginary part of spin mixing (spin=3) while including socMaedeh819222020/06/18 04:09
by Maedeh
Constrained relaxationSergey213702020/06/10 17:17
by T. Ozaki
Electrostatic potential of a moleculeKelvin116692020/06/10 17:07
by T. Ozaki
User-Defined SNAN+FNAN not working?Kelvin19842020/06/10 16:55
by T. Ozaki
DFT-D3 energy changes between v3.9 and v3.8Milica Todorovic415812020/06/10 16:23
by T. Ozaki
installation error-make filedeniz836072020/06/04 22:32
by Deniz
About building OpenMX on ubuntuhiroaki tanzawa09752020/05/26 18:24
by hiroaki tanzawa
Openmx 3.9 compilation sometimes freezes after "outputting data on grids to files..."Christopher611472020/05/14 15:23
by T. Ozaki
NEB calculation with lattice constant changeYuki S.110402020/05/14 15:10
by T. Ozaki
Problem about 'make DosMain'Liu Jie214902020/05/08 16:41
by Liu Jie
Constraint DFT for non-collinear spin orientation-problem in fixing spin orientationMaedeh211972020/04/27 20:06
by Maedeh
Changing of kpath and re-calculating.Victor311242020/04/25 02:33
by Victor
The definition for initial spin directionChong Wang515472020/04/24 13:37
by Chong Wang
Where in source code is the LCAO decomposition printed to .out file?P410122020/04/24 06:17
by P
Parameter setting for molecular dynamics(NVT_NH)cpniu111772020/04/23 14:55
by Naoya Yamaguchi
NEGF issuesLuca Sementa010452020/04/03 05:26
by Luca Sementa
OpenMX 3.9 ELPA MPI/OpenMP hybridPui Wai (Leo) Ma415432020/04/02 17:06
by Pui Wai (Leo) Ma
scf.Ngrid estimateLuca Sementa312202020/04/02 03:14
by Luca Sementa
Segmentation fault (signal 11)VictorS526772020/03/30 20:20
by VictorS
Euler AngleMahyar419652020/03/29 15:58
by Mahyar
Memory exhaustion by cell optimizationHikaru Sawahata213172020/03/28 23:15
by T. Ozaki
BerryFlux in slandered output file of calB Umar farooq612982020/03/28 20:13
by Hikaru Sawahata
PMPI_Comm_size: Invalid communicator, error Garret Wong326792020/03/27 11:40
by Garret Wong
Surface polarizationN.V.Hoi19652020/03/24 09:34
by T. Ozaki
Japanese Manual of OpenMX Ver. 3.9T. Ozaki09582020/03/21 17:47
by T. Ozaki
Error installing patch 3.9.2 Samuel Dechamps211062020/03/20 02:02
by Samuel Dechamps
Spin symbolF19092020/03/12 13:52
by Naoya Yamaguchi
calculation time for a small systemYongsheng Zhang411462020/03/09 09:56
by T. Ozaki
constraining magnetic fieldYun-Peng Wang311862020/03/09 09:54
by T. Ozaki

Page: [1] [2] [3] [4] [5] [6] [7] [8] [9] [10] [11] [12] [13] [14] [15] [16] [17] [18] [19] [20] [21] [22] [23] [24] [25] [26] [27] [28] [29] [30] [31] [32]


Open Thread    Locked Thread    Alarm(More than 900 replies)   Message from Administrator


- Web Patio -