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

List of Threads

Topics Author Replies Views Last Modified
Semi-local PPNikolai04332015/11/05 20:23
by Nikolai
Sign of force difference between *.out and *.mdsung mo Kang04712015/11/05 15:00
by sung mo Kang
Is an output wave function Bloch?M. Yamada36762015/10/18 00:35
by M. Yamada
NEGF convergenceArtem Pulkin05512015/10/02 18:28
by Artem Pulkin
View details for molecular dynamicsVasiliy St04212015/09/28 15:19
by Vasiliy St
Difficult to get converge in spin polarized NEGF calculationPang05492015/09/17 01:54
by Pang
Crystal Relaxation under PressureKhalid05432015/08/23 00:06
by Khalid
Keep getting errors for NEGF calculation - Leads setting and warning of energy stepsKuan Zhou27522015/08/21 15:57
by Qurat
Any way to specify the energy range of LCAO coefficient output?Seungjin Kang15942015/08/14 18:38
by Artem Pulkin
number of bands and number of k-pointskhalid26492015/08/08 23:36
by Khalid
NEGF in GrapheneKhalid28122015/08/08 23:34
by Khalid
LCAO coefficientsEike F. Schwier642222015/08/07 12:41
by T. Ozaki
Order N methods for NEGF calculationKZ16032015/08/06 11:28
by T. Ozaki
Problem with NEB restart and with specifying pathMauro Sgroi16112015/08/06 10:40
by T. Ozaki
Keep getting Segmentation fault for large NEGF calculationsKZ16102015/08/06 10:36
by T. Ozaki
Molecular dynamics for charged paricles of ionic electrolytesA. Chow118792015/08/06 10:28
by T. Ozaki
Geometry optimization using Krylov subspace methodLK15792015/08/06 10:18
by T. Ozaki
Bulk transport systemKhalid436822015/07/07 02:51
by Khalid
Some questions about transportkhalid27612015/06/24 17:05
by khalid
O(N) Calculations for Cases with Spin Orbit CouplingKZ520532015/06/24 10:33
by KZ
*.sden.cubeRiemann26262015/06/16 17:06
by Riemann
Regarding error in results of NEGF calculationKZ47952015/06/14 13:32
by KZ
TranMainboshra18742015/06/13 19:06
by Riemann
Diagonal terms in overlap matrix not equalled to 1KZ107142015/06/12 19:15
by Artem Pulkin
PAV in Openmx?Giovanni16932015/06/09 23:32
by Artem Pulkin
How to generate a mixed pseudopotentialPR336432015/06/09 17:32
by T. Ozaki
Unfolding band structureEike F. Schwier29892015/06/09 12:05
by Eike F. Schwier
Charge density in .dden.cubeArtem Pulkin15802015/06/08 15:04
by T. Ozaki
Possible bug in restart file readingAaron Thong15472015/06/04 18:11
by T. Ozaki
Electrostatic PotentialGiovanni25612015/05/26 21:33
by Giovanni
problem of instalationyouna26512015/05/24 06:36
by youna
Exchange parameterRakesh Kar06432015/04/29 21:37
by Rakesh Kar
Band Dispersion ProblemKhalid Ibne Masood36292015/04/25 22:45
by PR
Question about PAO cut radii and size of unit cells in NEGF calculation kzhoulatte1012762015/04/14 04:31
by kzhoulatte
restart file error on EvsLC calculation.Seungjin27392015/04/08 21:29
by Seungjin
Confusion about the index in HS.fileout Hamiltoniankzhoulatte76632015/04/08 05:26
by kzhoulatte
orbital coefficientZT36482015/04/07 09:28
by T. Ozaki
-Dnosse option and Krylov Lee, Sungjin26082015/04/06 20:22
by Lee, Sungjin
real space hopping integralRiemann17252015/04/06 18:39
by T. Ozaki
Exracting Tight binding parameters from MLWF calculationRiemann035342015/04/05 03:57
by Riemann
scf convergence issues in NEGF calculationsAaron Thong610832015/03/31 21:48
by Artem Pulkin
how to fix Unit cell angleJai Prakash16142015/03/31 21:11
by Aaron Thong
Notes on Compilation of OpenMXT. Ozaki06682015/03/31 11:49
by T. Ozaki
For the K points setting using Monkhorst-Pack method, can I force the k points to include Gamma?Kuan Zhou341662015/03/30 17:47
by Artem Pulkin
For band calculation of MoS2, I found band edges are correct, but not for the higher bands.Kuan Zhou410842015/03/30 05:03
by Kuan Zhou
Optimization NOT converged when calculation wannier functionhuei chen06592015/03/26 17:28
by huei chen
Turning off calculation of forcesFelipe Jornada15692015/03/26 13:37
by T. Ozaki
bandstructure problemMosahar117762015/03/25 20:59
by Mosahar
prallel installationHaider Abbas15862015/03/25 01:03
by sungwoojang
PDOS for arbitrary orbitalSeungjin37762015/03/16 18:01
by Seungjin

Page: [1] [2] [3] [4] [5] [6] [7] [8] [9] [10] [11] [12] [13] [14] [15] [16] [17] [18]


Open Thread    Locked Thread    Alarm(More than 90 replies)   Message from Administrator


- Web Patio -