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Topics Author Replies Views Last Modified
oxygen atom's optimized PAO similar to 6-31++G** of GTO codesReza68952018/04/02 08:37
by T. Ozaki
OPENMX support GPUfurtrue111302018/03/28 12:55
by T. Ozaki
Convergence and time-consuming issues of large-scale calculations xmzhang29392018/03/26 11:37
by xmzhang
The memory size can be reduced by a hybrid parallel methodfurtrue17982018/03/23 21:41
by T. Ozaki
Constrained optimizationHashmi810372018/03/23 11:36
by Hashmi
Should the constrained spin direction and orbital moment direction be same ?Santu Baidya17852018/03/23 01:13
by T. Ozaki
LCAO coefficients and overlaps from HS.scfout file are connected?P28352018/03/21 05:38
by P
exchange coupling constants error ycwu08042018/03/13 16:18
by ycwu
Problem in Geometry OptimizationReza413982018/03/12 21:25
by Reza
error message(NEGF calculation)Yukinori Sakamoto512402018/03/05 13:43
by T. Ozaki
Patch 3.8.4 to OpenMX Ver. 3.8T. Ozaki08262018/03/05 13:33
by T. Ozaki
NEGF calculations.Hashmi511612018/03/05 13:13
by T. Ozaki
undefined reference to Riemann19162018/03/04 21:18
by T. Ozaki
tunneling transport processBoshra18222018/03/04 21:11
by T. Ozaki
Is exchange parameter calculated from band energy Uele ?Min Yi110922018/03/04 08:13
by T. Ozaki
Where does the discontinuity of the applied electric sawtooth potential occur in the super cell?Xiangyang Peng411852018/03/02 15:10
by T. Ozaki
problem while cmpiling openmx3.8 with intel 2015 fang liwen17972018/03/02 15:06
by T. Ozaki
a limit to the number of atomsfxj17902018/03/02 14:55
by T. Ozaki
The total size of the input file xuanlv18402018/03/02 14:53
by T. Ozaki
System.Name.conductancesatoru tanibayashi17562018/03/02 14:40
by T. Ozaki
Convergence problem in scf using HubbardMohammad19252018/02/23 18:45
by T. Ozaki
Is it possible to control orbital occupancy?Pang17702018/02/23 18:37
by T. Ozaki
Spin texture in OpenMXSamuel Dechamps413912018/01/24 23:22
by Samuel Dechamps
Unable to do NEGF calculaton on the tutorialsPrashant 211182018/01/24 14:47
by Prashant
How to get overlap matrix at each k-pointShogo Nakamura217702017/12/21 13:47
by S. Nakamura
Work function calculations and the PAO cutoff radiusKonstantin Khromov713582017/12/16 23:39
by Naoya Yamaguchi
StudentAmirhossein Bayani511212017/12/15 13:14
by Yung-Ting Lee
A question about scf.KgridMosahhar18922017/12/14 10:34
by Chi-Cheng Lee
Question regarding Wannier calculationsHashmi513682017/12/14 10:28
by Chi-Cheng Lee
Hubbard U calculationReza19512017/12/14 10:12
by Chi-Cheng Lee
Spin direction in Wannier functionMHirayama19062017/12/04 15:18
by MHirayama
Can the heat transfer rate of the model be calculated by the molecular dynamics calibrated by speedfxj07552017/12/01 16:12
by fxj
MD.Init.Velocityfengxiaojng07532017/11/29 16:26
by fengxiaojng
Convergence criterion for NCDFT-SOCEvgenia Kovaleva18832017/11/26 02:55
by Naoya Yamaguchi
K-vector unit in band structure plotMosahhar27752017/11/23 16:02
by Mosahhar
Gaussian cube files and periodicitylzotti28792017/11/20 23:23
by lzotti
Z2 invariant/Chern numberPeter111392017/11/16 16:46
by Hikaru Sawahata
spin index for Kohn-Sham HamiltonianChen18642017/10/26 20:16
by Daniil
error message()Yukinori Sakamoto19502017/10/12 16:53
by Yukinori Sakamoto
clustersdeniz18902017/09/30 11:59
by T. Ozaki
atomic coordinatesMojtaba111842017/09/28 17:32
by Yung Ting Lee
Augment data in scfoutPeter Koval18692017/09/23 09:28
by T. Ozaki
cell stress and atomic stressYukinori Sakamoto19262017/09/07 17:05
by T. Ozaki
MD step update and mixing weight; specification or problem?Asako Terasawa510042017/09/07 17:01
by T. Ozaki
How to get charge distribution for large supercell?G.Banach28992017/08/25 04:35
by G.Banach
how to keep spin directiontata29212017/08/22 11:15
by T. Ozaki
restarttata58992017/08/17 18:22
by tata
How to calculate binding energy of a core level in bulksChuan-Lu Yang18252017/08/17 13:23
by T. Ozaki
mpich & openmpitata213222017/08/03 17:40
by tata
exchange couplingtata110172017/08/01 22:48
by T. Ozaki

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