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Topics Author Replies Views Last Modified
Spin-orbit interaction and electron structure in NCDFTDaniil1014822018/04/19 04:02
by Daniil
SCF Convergence Error for Antiferromagnetic Nd2CuO4Reza09462018/04/06 00:07
by Reza
Using adpack to include core-level Eike F. Schwier210542018/04/05 07:35
by Eike F. Schwier
NPA calculation errorReza110732018/04/04 14:16
by Reza
Patch 3.8.4Reza07992018/04/03 02:32
by Reza
QTAIM in OPENMXReza09262018/04/03 00:35
by Reza
Convergence and time-consuming issues of large-scale calculationsxmzhang28672018/04/02 15:50
by xmzhang
oxygen atom's optimized PAO similar to 6-31++G** of GTO codesReza69732018/04/02 08:37
by T. Ozaki
OPENMX support GPUfurtrue112082018/03/28 12:55
by T. Ozaki
Convergence and time-consuming issues of large-scale calculations xmzhang210172018/03/26 11:37
by xmzhang
The memory size can be reduced by a hybrid parallel methodfurtrue18672018/03/23 21:41
by T. Ozaki
Constrained optimizationHashmi811592018/03/23 11:36
by Hashmi
Should the constrained spin direction and orbital moment direction be same ?Santu Baidya18672018/03/23 01:13
by T. Ozaki
LCAO coefficients and overlaps from HS.scfout file are connected?P29022018/03/21 05:38
by P
exchange coupling constants error ycwu08682018/03/13 16:18
by ycwu
Problem in Geometry OptimizationReza415082018/03/12 21:25
by Reza
error message(NEGF calculation)Yukinori Sakamoto513232018/03/05 13:43
by T. Ozaki
Patch 3.8.4 to OpenMX Ver. 3.8T. Ozaki09012018/03/05 13:33
by T. Ozaki
NEGF calculations.Hashmi512552018/03/05 13:13
by T. Ozaki
undefined reference to Riemann19892018/03/04 21:18
by T. Ozaki
tunneling transport processBoshra18882018/03/04 21:11
by T. Ozaki
Is exchange parameter calculated from band energy Uele ?Min Yi111782018/03/04 08:13
by T. Ozaki
Where does the discontinuity of the applied electric sawtooth potential occur in the super cell?Xiangyang Peng412632018/03/02 15:10
by T. Ozaki
problem while cmpiling openmx3.8 with intel 2015 fang liwen18632018/03/02 15:06
by T. Ozaki
a limit to the number of atomsfxj18592018/03/02 14:55
by T. Ozaki
The total size of the input file xuanlv19172018/03/02 14:53
by T. Ozaki
System.Name.conductancesatoru tanibayashi18222018/03/02 14:40
by T. Ozaki
Convergence problem in scf using HubbardMohammad110032018/02/23 18:45
by T. Ozaki
Is it possible to control orbital occupancy?Pang18362018/02/23 18:37
by T. Ozaki
Spin texture in OpenMXSamuel Dechamps414832018/01/24 23:22
by Samuel Dechamps
Unable to do NEGF calculaton on the tutorialsPrashant 211912018/01/24 14:47
by Prashant
How to get overlap matrix at each k-pointShogo Nakamura219112017/12/21 13:47
by S. Nakamura
Work function calculations and the PAO cutoff radiusKonstantin Khromov714802017/12/16 23:39
by Naoya Yamaguchi
StudentAmirhossein Bayani511942017/12/15 13:14
by Yung-Ting Lee
A question about scf.KgridMosahhar19542017/12/14 10:34
by Chi-Cheng Lee
Question regarding Wannier calculationsHashmi514862017/12/14 10:28
by Chi-Cheng Lee
Hubbard U calculationReza110202017/12/14 10:12
by Chi-Cheng Lee
Spin direction in Wannier functionMHirayama19892017/12/04 15:18
by MHirayama
Can the heat transfer rate of the model be calculated by the molecular dynamics calibrated by speedfxj08272017/12/01 16:12
by fxj
MD.Init.Velocityfengxiaojng08222017/11/29 16:26
by fengxiaojng
Convergence criterion for NCDFT-SOCEvgenia Kovaleva19582017/11/26 02:55
by Naoya Yamaguchi
K-vector unit in band structure plotMosahhar28592017/11/23 16:02
by Mosahhar
Gaussian cube files and periodicitylzotti210032017/11/20 23:23
by lzotti
Z2 invariant/Chern numberPeter112262017/11/16 16:46
by Hikaru Sawahata
spin index for Kohn-Sham HamiltonianChen19422017/10/26 20:16
by Daniil
error message()Yukinori Sakamoto110412017/10/12 16:53
by Yukinori Sakamoto
clustersdeniz19582017/09/30 11:59
by T. Ozaki
atomic coordinatesMojtaba112782017/09/28 17:32
by Yung Ting Lee
Augment data in scfoutPeter Koval19492017/09/23 09:28
by T. Ozaki
cell stress and atomic stressYukinori Sakamoto19962017/09/07 17:05
by T. Ozaki

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