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Topics Author Replies Views Last Modified
Is an output wave function Bloch?M. Yamada310452015/10/18 00:35
by M. Yamada
NEGF convergenceArtem Pulkin09352015/10/02 18:28
by Artem Pulkin
View details for molecular dynamicsVasiliy St07602015/09/28 15:19
by Vasiliy St
Difficult to get converge in spin polarized NEGF calculationPang09232015/09/17 01:54
by Pang
Crystal Relaxation under PressureKhalid09512015/08/23 00:06
by Khalid
Keep getting errors for NEGF calculation - Leads setting and warning of energy stepsKuan Zhou212312015/08/21 15:57
by Qurat
Any way to specify the energy range of LCAO coefficient output?Seungjin Kang19012015/08/14 18:38
by Artem Pulkin
number of bands and number of k-pointskhalid29982015/08/08 23:36
by Khalid
NEGF in GrapheneKhalid211592015/08/08 23:34
by Khalid
LCAO coefficientsEike F. Schwier651572015/08/07 12:41
by T. Ozaki
Order N methods for NEGF calculationKZ19712015/08/06 11:28
by T. Ozaki
Problem with NEB restart and with specifying pathMauro Sgroi110522015/08/06 10:40
by T. Ozaki
Keep getting Segmentation fault for large NEGF calculationsKZ19332015/08/06 10:36
by T. Ozaki
Molecular dynamics for charged paricles of ionic electrolytesA. Chow122572015/08/06 10:28
by T. Ozaki
Geometry optimization using Krylov subspace methodLK18872015/08/06 10:18
by T. Ozaki
Bulk transport systemKhalid442182015/07/07 02:51
by Khalid
Some questions about transportkhalid211542015/06/24 17:05
by khalid
O(N) Calculations for Cases with Spin Orbit CouplingKZ528122015/06/24 10:33
by KZ
*.sden.cubeRiemann29582015/06/16 17:06
by Riemann
Regarding error in results of NEGF calculationKZ412102015/06/14 13:32
by KZ
TranMainboshra125482015/06/13 19:06
by Riemann
Diagonal terms in overlap matrix not equalled to 1KZ1012532015/06/12 19:15
by Artem Pulkin
PAV in Openmx?Giovanni111722015/06/09 23:32
by Artem Pulkin
How to generate a mixed pseudopotentialPR344612015/06/09 17:32
by T. Ozaki
Unfolding band structureEike F. Schwier213452015/06/09 12:05
by Eike F. Schwier
Charge density in .dden.cubeArtem Pulkin19122015/06/08 15:04
by T. Ozaki
Possible bug in restart file readingAaron Thong18342015/06/04 18:11
by T. Ozaki
Electrostatic PotentialGiovanni28822015/05/26 21:33
by Giovanni
problem of instalationyouna211492015/05/24 06:36
by youna
Exchange parameterRakesh Kar09872015/04/29 21:37
by Rakesh Kar
Band Dispersion ProblemKhalid Ibne Masood39912015/04/25 22:45
by PR
Question about PAO cut radii and size of unit cells in NEGF calculation kzhoulatte1018872015/04/14 04:31
by kzhoulatte
restart file error on EvsLC calculation.Seungjin213002015/04/08 21:29
by Seungjin
Confusion about the index in HS.fileout Hamiltoniankzhoulatte711492015/04/08 05:26
by kzhoulatte
orbital coefficientZT39572015/04/07 09:28
by T. Ozaki
-Dnosse option and Krylov Lee, Sungjin28842015/04/06 20:22
by Lee, Sungjin
real space hopping integralRiemann111402015/04/06 18:39
by T. Ozaki
Exracting Tight binding parameters from MLWF calculationRiemann041742015/04/05 03:57
by Riemann
scf convergence issues in NEGF calculationsAaron Thong616002015/03/31 21:48
by Artem Pulkin
how to fix Unit cell angleJai Prakash19572015/03/31 21:11
by Aaron Thong
Notes on Compilation of OpenMXT. Ozaki09972015/03/31 11:49
by T. Ozaki
For the K points setting using Monkhorst-Pack method, can I force the k points to include Gamma?Kuan Zhou359502015/03/30 17:47
by Artem Pulkin
For band calculation of MoS2, I found band edges are correct, but not for the higher bands.Kuan Zhou416092015/03/30 05:03
by Kuan Zhou
Optimization NOT converged when calculation wannier functionhuei chen015662015/03/26 17:28
by huei chen
Turning off calculation of forcesFelipe Jornada19202015/03/26 13:37
by T. Ozaki
bandstructure problemMosahar1112432015/03/25 20:59
by Mosahar
prallel installationHaider Abbas19242015/03/25 01:03
by sungwoojang
PDOS for arbitrary orbitalSeungjin312592015/03/16 18:01
by Seungjin
RezaBehjatmanesh112542015/03/13 23:26
by Reza
error of negfWeiqi Lee09112015/03/13 19:09
by Weiqi Lee

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