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List of Threads Topics Author Replies Views Last Modified Convergence and time-consuming issues of large-scale calculations xmzhang 2 1167 2018/03/26 11:37 by xmzhang The memory size can be reduced by a hybrid parallel method furtrue 1 1016 2018/03/23 21:41 by T. Ozaki Constrained optimization Hashmi 8 1321 2018/03/23 11:36 by Hashmi Should the constrained spin direction and orbital moment direction be same ? Santu Baidya 1 1005 2018/03/23 01:13 by T. Ozaki LCAO coefficients and overlaps from HS.scfout file are connected? P 2 1056 2018/03/21 05:38 by P exchange coupling constants error ycwu 0 999 2018/03/13 16:18 by ycwu Problem in Geometry Optimization Reza 4 1690 2018/03/12 21:25 by Reza error message(NEGF calculation) Yukinori Sakamoto 5 1549 2018/03/05 13:43 by T. Ozaki Patch 3.8.4 to OpenMX Ver. 3.8 T. Ozaki 0 1040 2018/03/05 13:33 by T. Ozaki NEGF calculations. Hashmi 5 1460 2018/03/05 13:13 by T. Ozaki undefined reference to Riemann 1 1136 2018/03/04 21:18 by T. Ozaki tunneling transport process Boshra 1 1022 2018/03/04 21:11 by T. Ozaki Is exchange parameter calculated from band energy Uele ? Min Yi 1 1362 2018/03/04 08:13 by T. Ozaki Where does the discontinuity of the applied electric sawtooth potential occur in the super cell? Xiangyang Peng 4 1421 2018/03/02 15:10 by T. Ozaki problem while cmpiling openmx3.8 with intel 2015 fang liwen 1 1004 2018/03/02 15:06 by T. Ozaki a limit to the number of atoms fxj 1 1021 2018/03/02 14:55 by T. Ozaki The total size of the input file xuanlv 1 1069 2018/03/02 14:53 by T. Ozaki System.Name.conductance satoru tanibayashi 1 960 2018/03/02 14:40 by T. Ozaki Convergence problem in scf using Hubbard Mohammad 1 1166 2018/02/23 18:45 by T. Ozaki Is it possible to control orbital occupancy? Pang 1 968 2018/02/23 18:37 by T. Ozaki Spin texture in OpenMX Samuel Dechamps 4 1652 2018/01/24 23:22 by Samuel Dechamps Unable to do NEGF calculaton on the tutorials Prashant 2 1330 2018/01/24 14:47 by Prashant How to get overlap matrix at each k-point Shogo Nakamura 2 2179 2017/12/21 13:47 by S. Nakamura Work function calculations and the PAO cutoff radius Konstantin Khromov 7 1688 2017/12/16 23:39 by Naoya Yamaguchi Student Amirhossein Bayani 5 1355 2017/12/15 13:14 by Yung-Ting Lee A question about scf.Kgrid Mosahhar 1 1093 2017/12/14 10:34 by Chi-Cheng Lee Question regarding Wannier calculations Hashmi 5 1648 2017/12/14 10:28 by Chi-Cheng Lee Hubbard U calculation Reza 1 1163 2017/12/14 10:12 by Chi-Cheng Lee Spin direction in Wannier function MHirayama 1 1154 2017/12/04 15:18 by MHirayama Can the heat transfer rate of the model be calculated by the molecular dynamics calibrated by speed fxj 0 965 2017/12/01 16:12 by fxj MD.Init.Velocity fengxiaojng 0 955 2017/11/29 16:26 by fengxiaojng Convergence criterion for NCDFT-SOC Evgenia Kovaleva 1 1153 2017/11/26 02:55 by Naoya Yamaguchi K-vector unit in band structure plot Mosahhar 2 1007 2017/11/23 16:02 by Mosahhar Gaussian cube files and periodicity lzotti 2 1152 2017/11/20 23:23 by lzotti Z2 invariant/Chern number Peter 1 1387 2017/11/16 16:46 by Hikaru Sawahata spin index for Kohn-Sham Hamiltonian Chen 1 1086 2017/10/26 20:16 by Daniil error message() Yukinori Sakamoto 1 1170 2017/10/12 16:53 by Yukinori Sakamoto clusters deniz 1 1118 2017/09/30 11:59 by T. Ozaki atomic coordinates Mojtaba 1 1446 2017/09/28 17:32 by Yung Ting Lee Augment data in scfout Peter Koval 1 1114 2017/09/23 09:28 by T. Ozaki cell stress and atomic stress Yukinori Sakamoto 1 1166 2017/09/07 17:05 by T. Ozaki MD step update and mixing weight; specification or problem? Asako Terasawa 5 1248 2017/09/07 17:01 by T. Ozaki How to get charge distribution for large supercell? G.Banach 2 1112 2017/08/25 04:35 by G.Banach how to keep spin direction tata 2 1149 2017/08/22 11:15 by T. Ozaki restart tata 5 1106 2017/08/17 18:22 by tata How to calculate binding energy of a core level in bulks Chuan-Lu Yang 1 1029 2017/08/17 13:23 by T. Ozaki mpich & openmpi tata 2 1578 2017/08/03 17:40 by tata exchange coupling tata 1 1303 2017/08/01 22:48 by T. Ozaki OpenFFT non-orthogonal box Pui-Wai (Leo) Ma 1 1053 2017/08/01 22:46 by T. Ozaki Convergence problem? Asako Terasawa 5 2198 2017/08/01 18:07 by Asako Terasawa

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