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

List of Threads

Topics Author Replies Views Last Modified
Error of test calculation and automatic running testHase Tsubasa119512020/10/06 13:39
by Naoya Yamaguchi
Problem with md2axsfMauro Sgroi54922020/10/03 02:23
by Mauro Sgroi
Flat bands around E = 0 eVMalone24762020/09/30 18:12
by Zsolt
unit of k-path in gnuband Yuan14432020/09/30 12:43
by Naoya Yamaguchi
Band dispersion of FeZsolt24672020/09/29 18:52
by Zsolt
Large Una energy valuesMalone24352020/09/26 01:45
by Malone
Per-atom energy from divide-conquerArtem Pulkin34532020/09/17 07:13
by Artem Pulkin
Is restart needed for the final state calculation for binding energies of core levels?Pavel Ondracka45612020/09/15 15:23
by Pavel Ondracka
What will the value of "NEGF.Channel.Num" for eigen channel calculation in AGNR.Lovleen Kaur14772020/09/13 22:10
by Mitsuaki Kawamura
NEGF calculations not startingElie Moujaes04602020/09/11 01:16
by Elie Moujaes
ERROR: Lapack routine in version 3.9.2Mauro Sgroi36952020/09/11 00:45
by Mauro Sgroi
Geometry Optimization with External Electric FieldDihan04962020/08/25 17:18
by Dihan
ESM model on doped trilayer grapheneSamuel Dechamps04572020/08/22 00:50
by Samuel Dechamps
Bad termination for band unfoldingWei Lai24812020/08/16 00:22
by Wei Lai
OpenMX in ubuntu 20.04Te113522020/08/14 17:22
by Naoya Yamaguchi
Charge convergence for non-equilibrium transportSamuel Dechamps05022020/08/12 02:33
by Samuel Dechamps
"scf.restart" before finishing the first calculationMaedeh45522020/08/01 18:29
by Maedeh
Problem with jx calculationsElie Moujaes05322020/07/31 03:58
by Elie Moujaes
Topological invariant calculation for large system with only gamma kpointFrank25562020/07/27 11:46
by Fumiyuki Ishii
converged structuresElie Moujaes24972020/07/25 02:04
by Elie Moujaes
Exchange parameters of NiO rhombohedralElie Moujaes04752020/07/24 10:41
by Elie Moujaes
About mpirunLiu Jie25522020/07/20 15:42
by Liu Jie
Different atomic force from same atomic configuration positionYuanhan25002020/07/20 08:08
by T. Ozaki
MPI problem during compilingEike F. Schwier420042020/07/09 23:13
by Eike F. Schwier
Totally wrong convergence in supercellZuzhang Lin117952020/07/02 09:45
by Zuzhang Lin
Issue Compiling OpenMX 3.9David16572020/07/01 12:58
by Naoya Yamaguchi
Outputting core electron density?Kelvin25032020/06/27 22:40
by T. Ozaki
HS.Fileout-zero imaginary part of spin mixing (spin=3) while including socMaedeh89622020/06/18 04:09
by Maedeh
Constrained relaxationSergey26232020/06/10 17:17
by T. Ozaki
Electrostatic potential of a moleculeKelvin18482020/06/10 17:07
by T. Ozaki
User-Defined SNAN+FNAN not working?Kelvin14792020/06/10 16:55
by T. Ozaki
DFT-D3 energy changes between v3.9 and v3.8Milica Todorovic46922020/06/10 16:23
by T. Ozaki
installation error-make filedeniz817662020/06/04 22:32
by Deniz
About building OpenMX on ubuntuhiroaki tanzawa05102020/05/26 18:24
by hiroaki tanzawa
Openmx 3.9 compilation sometimes freezes after "outputting data on grids to files..."Christopher65932020/05/14 15:23
by T. Ozaki
NEB calculation with lattice constant changeYuki S.14902020/05/14 15:10
by T. Ozaki
Problem about 'make DosMain'Liu Jie27722020/05/08 16:41
by Liu Jie
Constraint DFT for non-collinear spin orientation-problem in fixing spin orientationMaedeh25582020/04/27 20:06
by Maedeh
Changing of kpath and re-calculating.Victor35102020/04/25 02:33
by Victor
The definition for initial spin directionChong Wang56962020/04/24 13:37
by Chong Wang
Where in source code is the LCAO decomposition printed to .out file?P45162020/04/24 06:17
by P
Parameter setting for molecular dynamics(NVT_NH)cpniu15722020/04/23 14:55
by Naoya Yamaguchi
NEGF issuesLuca Sementa05722020/04/03 05:26
by Luca Sementa
OpenMX 3.9 ELPA MPI/OpenMP hybridPui Wai (Leo) Ma47922020/04/02 17:06
by Pui Wai (Leo) Ma
scf.Ngrid estimateLuca Sementa35842020/04/02 03:14
by Luca Sementa
Segmentation fault (signal 11)VictorS513012020/03/30 20:20
by VictorS
Euler AngleMahyar47902020/03/29 15:58
by Mahyar
Memory exhaustion by cell optimizationHikaru Sawahata26232020/03/28 23:15
by T. Ozaki
BerryFlux in slandered output file of calB Umar farooq67542020/03/28 20:13
by Hikaru Sawahata
PMPI_Comm_size: Invalid communicator, error Garret Wong313152020/03/27 11:40
by Garret Wong

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]


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


- Web Patio -