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

List of Threads

Topics Author Replies Views Last Modified
NPA calculation errorReza12772018/04/04 14:16
by Reza
Patch 3.8.4Reza01602018/04/03 02:32
by Reza
QTAIM in OPENMXReza01802018/04/03 00:35
by Reza
Convergence and time-consuming issues of large-scale calculationsxmzhang21642018/04/02 15:50
by xmzhang
oxygen atom's optimized PAO similar to 6-31++G** of GTO codesReza62142018/04/02 08:37
by T. Ozaki
OPENMX support GPUfurtrue13472018/03/28 12:55
by T. Ozaki
Convergence and time-consuming issues of large-scale calculations xmzhang22122018/03/26 11:37
by xmzhang
The memory size can be reduced by a hybrid parallel methodfurtrue11732018/03/23 21:41
by T. Ozaki
Constrained optimizationHashmi82472018/03/23 11:36
by Hashmi
Should the constrained spin direction and orbital moment direction be same ?Santu Baidya11582018/03/23 01:13
by T. Ozaki
LCAO coefficients and overlaps from HS.scfout file are connected?P21682018/03/21 05:38
by P
exchange coupling constants error ycwu01842018/03/13 16:18
by ycwu
Problem in Geometry OptimizationReza44132018/03/12 21:25
by Reza
error message(NEGF calculation)Yukinori Sakamoto53952018/03/05 13:43
by T. Ozaki
Patch 3.8.4 to OpenMX Ver. 3.8T. Ozaki02102018/03/05 13:33
by T. Ozaki
NEGF calculations.Hashmi52362018/03/05 13:13
by T. Ozaki
undefined reference to Riemann12302018/03/04 21:18
by T. Ozaki
tunneling transport processBoshra12332018/03/04 21:11
by T. Ozaki
Is exchange parameter calculated from band energy Uele ?Min Yi13192018/03/04 08:13
by T. Ozaki
Where does the discontinuity of the applied electric sawtooth potential occur in the super cell?Xiangyang Peng44242018/03/02 15:10
by T. Ozaki
problem while cmpiling openmx3.8 with intel 2015 fang liwen11662018/03/02 15:06
by T. Ozaki
a limit to the number of atomsfxj11532018/03/02 14:55
by T. Ozaki
The total size of the input file xuanlv11502018/03/02 14:53
by T. Ozaki
System.Name.conductancesatoru tanibayashi11682018/03/02 14:40
by T. Ozaki
Convergence problem in scf using HubbardMohammad12272018/02/23 18:45
by T. Ozaki
Is it possible to control orbital occupancy?Pang11752018/02/23 18:37
by T. Ozaki
Spin texture in OpenMXSamuel Dechamps43132018/01/24 23:22
by Samuel Dechamps
Unable to do NEGF calculaton on the tutorialsPrashant 22402018/01/24 14:47
by Prashant
How to get overlap matrix at each k-pointShogo Nakamura24382017/12/21 13:47
by S. Nakamura
Work function calculations and the PAO cutoff radiusKonstantin Khromov73342017/12/16 23:39
by Naoya Yamaguchi
StudentAmirhossein Bayani53222017/12/15 13:14
by Yung-Ting Lee
A question about scf.KgridMosahhar12682017/12/14 10:34
by Chi-Cheng Lee
Question regarding Wannier calculationsHashmi53272017/12/14 10:28
by Chi-Cheng Lee
Hubbard U calculationReza12782017/12/14 10:12
by Chi-Cheng Lee
Spin direction in Wannier functionMHirayama12452017/12/04 15:18
by MHirayama
Can the heat transfer rate of the model be calculated by the molecular dynamics calibrated by speedfxj01862017/12/01 16:12
by fxj
MD.Init.Velocityfengxiaojng01612017/11/29 16:26
by fengxiaojng
Convergence criterion for NCDFT-SOCEvgenia Kovaleva12172017/11/26 02:55
by Naoya Yamaguchi
K-vector unit in band structure plotMosahhar21892017/11/23 16:02
by Mosahhar
Gaussian cube files and periodicitylzotti22262017/11/20 23:23
by lzotti
Z2 invariant/Chern numberPeter13472017/11/16 16:46
by Hikaru Sawahata
spin index for Kohn-Sham HamiltonianChen12642017/10/26 20:16
by Daniil
error message()Yukinori Sakamoto12622017/10/12 16:53
by Yukinori Sakamoto
clustersdeniz13312017/09/30 11:59
by T. Ozaki
atomic coordinatesMojtaba13342017/09/28 17:32
by Yung Ting Lee
Augment data in scfoutPeter Koval12392017/09/23 09:28
by T. Ozaki
cell stress and atomic stressYukinori Sakamoto13132017/09/07 17:05
by T. Ozaki
MD step update and mixing weight; specification or problem?Asako Terasawa52972017/09/07 17:01
by T. Ozaki
How to get charge distribution for large supercell?G.Banach22912017/08/25 04:35
by G.Banach
how to keep spin directiontata22702017/08/22 11:15
by T. Ozaki

Page: [1] [2] [3] [4] [5] [6] [7] [8] [9] [10] [11] [12] [13] [14] [15] [16] [17] [18] [19] [20]


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


- Web Patio -