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Topics Author Replies Views Last Modified
scf convergence problem in GaFeO3reza03132018/04/23 01:33
by reza
Convergence problem in magnetic slab calculationEike F. Schwier58612018/04/22 22:34
by reza
Spin-orbit interaction and electron structure in NCDFTDaniil107542018/04/19 04:02
by Daniil
SCF Convergence Error for Antiferromagnetic Nd2CuO4Reza03742018/04/06 00:07
by Reza
Using adpack to include core-level Eike F. Schwier24452018/04/05 07:35
by Eike F. Schwier
NPA calculation errorReza14642018/04/04 14:16
by Reza
Patch 3.8.4Reza03042018/04/03 02:32
by Reza
QTAIM in OPENMXReza03522018/04/03 00:35
by Reza
Convergence and time-consuming issues of large-scale calculationsxmzhang23232018/04/02 15:50
by xmzhang
oxygen atom's optimized PAO similar to 6-31++G** of GTO codesReza63992018/04/02 08:37
by T. Ozaki
OPENMX support GPUfurtrue15502018/03/28 12:55
by T. Ozaki
Convergence and time-consuming issues of large-scale calculations xmzhang23972018/03/26 11:37
by xmzhang
The memory size can be reduced by a hybrid parallel methodfurtrue13462018/03/23 21:41
by T. Ozaki
Constrained optimizationHashmi84832018/03/23 11:36
by Hashmi
Should the constrained spin direction and orbital moment direction be same ?Santu Baidya12982018/03/23 01:13
by T. Ozaki
LCAO coefficients and overlaps from HS.scfout file are connected?P23262018/03/21 05:38
by P
exchange coupling constants error ycwu03552018/03/13 16:18
by ycwu
Problem in Geometry OptimizationReza46512018/03/12 21:25
by Reza
error message(NEGF calculation)Yukinori Sakamoto56212018/03/05 13:43
by T. Ozaki
Patch 3.8.4 to OpenMX Ver. 3.8T. Ozaki03702018/03/05 13:33
by T. Ozaki
NEGF calculations.Hashmi54702018/03/05 13:13
by T. Ozaki
undefined reference to Riemann13942018/03/04 21:18
by T. Ozaki
tunneling transport processBoshra13722018/03/04 21:11
by T. Ozaki
Is exchange parameter calculated from band energy Uele ?Min Yi15512018/03/04 08:13
by T. Ozaki
Where does the discontinuity of the applied electric sawtooth potential occur in the super cell?Xiangyang Peng46302018/03/02 15:10
by T. Ozaki
problem while cmpiling openmx3.8 with intel 2015 fang liwen13172018/03/02 15:06
by T. Ozaki
a limit to the number of atomsfxj12792018/03/02 14:55
by T. Ozaki
The total size of the input file xuanlv12892018/03/02 14:53
by T. Ozaki
System.Name.conductancesatoru tanibayashi13162018/03/02 14:40
by T. Ozaki
Convergence problem in scf using HubbardMohammad14252018/02/23 18:45
by T. Ozaki
Is it possible to control orbital occupancy?Pang13172018/02/23 18:37
by T. Ozaki
Spin texture in OpenMXSamuel Dechamps47272018/01/24 23:22
by Samuel Dechamps
Unable to do NEGF calculaton on the tutorialsPrashant 25682018/01/24 14:47
by Prashant
How to get overlap matrix at each k-pointShogo Nakamura26412017/12/21 13:47
by S. Nakamura
Work function calculations and the PAO cutoff radiusKonstantin Khromov76132017/12/16 23:39
by Naoya Yamaguchi
StudentAmirhossein Bayani55262017/12/15 13:14
by Yung-Ting Lee
A question about scf.KgridMosahhar14352017/12/14 10:34
by Chi-Cheng Lee
Question regarding Wannier calculationsHashmi56202017/12/14 10:28
by Chi-Cheng Lee
Hubbard U calculationReza14672017/12/14 10:12
by Chi-Cheng Lee
Spin direction in Wannier functionMHirayama14192017/12/04 15:18
by MHirayama
Can the heat transfer rate of the model be calculated by the molecular dynamics calibrated by speedfxj03122017/12/01 16:12
by fxj
MD.Init.Velocityfengxiaojng02972017/11/29 16:26
by fengxiaojng
Convergence criterion for NCDFT-SOCEvgenia Kovaleva14052017/11/26 02:55
by Naoya Yamaguchi
K-vector unit in band structure plotMosahhar23222017/11/23 16:02
by Mosahhar
Gaussian cube files and periodicitylzotti23962017/11/20 23:23
by lzotti
Z2 invariant/Chern numberPeter15612017/11/16 16:46
by Hikaru Sawahata
spin index for Kohn-Sham HamiltonianChen14002017/10/26 20:16
by Daniil
error message()Yukinori Sakamoto14192017/10/12 16:53
by Yukinori Sakamoto
clustersdeniz14632017/09/30 11:59
by T. Ozaki
atomic coordinatesMojtaba15632017/09/28 17:32
by Yung Ting Lee

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