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Topics Author Replies Views Last Modified
Semi-local PPNikolai06252015/11/05 20:23
by Nikolai
Sign of force difference between *.out and *.mdsung mo Kang07042015/11/05 15:00
by sung mo Kang
Is an output wave function Bloch?M. Yamada38842015/10/18 00:35
by M. Yamada
NEGF convergenceArtem Pulkin07642015/10/02 18:28
by Artem Pulkin
View details for molecular dynamicsVasiliy St06052015/09/28 15:19
by Vasiliy St
Difficult to get converge in spin polarized NEGF calculationPang07542015/09/17 01:54
by Pang
Crystal Relaxation under PressureKhalid07612015/08/23 00:06
by Khalid
Keep getting errors for NEGF calculation - Leads setting and warning of energy stepsKuan Zhou210432015/08/21 15:57
by Qurat
Any way to specify the energy range of LCAO coefficient output?Seungjin Kang17612015/08/14 18:38
by Artem Pulkin
number of bands and number of k-pointskhalid28322015/08/08 23:36
by Khalid
NEGF in GrapheneKhalid210022015/08/08 23:34
by Khalid
LCAO coefficientsEike F. Schwier647662015/08/07 12:41
by T. Ozaki
Order N methods for NEGF calculationKZ18102015/08/06 11:28
by T. Ozaki
Problem with NEB restart and with specifying pathMauro Sgroi18722015/08/06 10:40
by T. Ozaki
Keep getting Segmentation fault for large NEGF calculationsKZ17922015/08/06 10:36
by T. Ozaki
Molecular dynamics for charged paricles of ionic electrolytesA. Chow120772015/08/06 10:28
by T. Ozaki
Geometry optimization using Krylov subspace methodLK17412015/08/06 10:18
by T. Ozaki
Bulk transport systemKhalid440092015/07/07 02:51
by Khalid
Some questions about transportkhalid29982015/06/24 17:05
by khalid
O(N) Calculations for Cases with Spin Orbit CouplingKZ525242015/06/24 10:33
by KZ
*.sden.cubeRiemann28222015/06/16 17:06
by Riemann
Regarding error in results of NEGF calculationKZ410422015/06/14 13:32
by KZ
TranMainboshra119042015/06/13 19:06
by Riemann
Diagonal terms in overlap matrix not equalled to 1KZ1010392015/06/12 19:15
by Artem Pulkin
PAV in Openmx?Giovanni19772015/06/09 23:32
by Artem Pulkin
How to generate a mixed pseudopotentialPR341202015/06/09 17:32
by T. Ozaki
Unfolding band structureEike F. Schwier212032015/06/09 12:05
by Eike F. Schwier
Charge density in .dden.cubeArtem Pulkin17712015/06/08 15:04
by T. Ozaki
Possible bug in restart file readingAaron Thong16982015/06/04 18:11
by T. Ozaki
Electrostatic PotentialGiovanni27432015/05/26 21:33
by Giovanni
problem of instalationyouna29492015/05/24 06:36
by youna
Exchange parameterRakesh Kar08152015/04/29 21:37
by Rakesh Kar
Band Dispersion ProblemKhalid Ibne Masood38292015/04/25 22:45
by PR
Question about PAO cut radii and size of unit cells in NEGF calculation kzhoulatte1016342015/04/14 04:31
by kzhoulatte
restart file error on EvsLC calculation.Seungjin210432015/04/08 21:29
by Seungjin
Confusion about the index in HS.fileout Hamiltoniankzhoulatte79262015/04/08 05:26
by kzhoulatte
orbital coefficientZT38122015/04/07 09:28
by T. Ozaki
-Dnosse option and Krylov Lee, Sungjin27532015/04/06 20:22
by Lee, Sungjin
real space hopping integralRiemann19512015/04/06 18:39
by T. Ozaki
Exracting Tight binding parameters from MLWF calculationRiemann039062015/04/05 03:57
by Riemann
scf convergence issues in NEGF calculationsAaron Thong613632015/03/31 21:48
by Artem Pulkin
how to fix Unit cell angleJai Prakash17972015/03/31 21:11
by Aaron Thong
Notes on Compilation of OpenMXT. Ozaki08432015/03/31 11:49
by T. Ozaki
For the K points setting using Monkhorst-Pack method, can I force the k points to include Gamma?Kuan Zhou351542015/03/30 17:47
by Artem Pulkin
For band calculation of MoS2, I found band edges are correct, but not for the higher bands.Kuan Zhou413752015/03/30 05:03
by Kuan Zhou
Optimization NOT converged when calculation wannier functionhuei chen09752015/03/26 17:28
by huei chen
Turning off calculation of forcesFelipe Jornada17482015/03/26 13:37
by T. Ozaki
bandstructure problemMosahar1110512015/03/25 20:59
by Mosahar
prallel installationHaider Abbas17692015/03/25 01:03
by sungwoojang
PDOS for arbitrary orbitalSeungjin310862015/03/16 18:01
by Seungjin

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