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List of Threads Topics Author Replies Views Last Modified error message(NEGF calculation) Yukinori Sakamoto 5 338 2018/03/05 13:43 by T. Ozaki Patch 3.8.4 to OpenMX Ver. 3.8 T. Ozaki 0 184 2018/03/05 13:33 by T. Ozaki NEGF calculations. Hashmi 5 199 2018/03/05 13:13 by T. Ozaki undefined reference to Riemann 1 200 2018/03/04 21:18 by T. Ozaki tunneling transport process Boshra 1 199 2018/03/04 21:11 by T. Ozaki Is exchange parameter calculated from band energy Uele ? Min Yi 1 281 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 4 376 2018/03/02 15:10 by T. Ozaki problem while cmpiling openmx3.8 with intel 2015 fang liwen 1 137 2018/03/02 15:06 by T. Ozaki a limit to the number of atoms fxj 1 128 2018/03/02 14:55 by T. Ozaki The total size of the input file xuanlv 1 123 2018/03/02 14:53 by T. Ozaki System.Name.conductance satoru tanibayashi 1 139 2018/03/02 14:40 by T. Ozaki Convergence problem in scf using Hubbard Mohammad 1 182 2018/02/23 18:45 by T. Ozaki Is it possible to control orbital occupancy? Pang 1 138 2018/02/23 18:37 by T. Ozaki Spin texture in OpenMX Samuel Dechamps 4 245 2018/01/24 23:22 by Samuel Dechamps Unable to do NEGF calculaton on the tutorials Prashant 2 193 2018/01/24 14:47 by Prashant How to get overlap matrix at each k-point Shogo Nakamura 2 373 2017/12/21 13:47 by S. Nakamura Work function calculations and the PAO cutoff radius Konstantin Khromov 7 279 2017/12/16 23:39 by Naoya Yamaguchi Student Amirhossein Bayani 5 279 2017/12/15 13:14 by Yung-Ting Lee A question about scf.Kgrid Mosahhar 1 238 2017/12/14 10:34 by Chi-Cheng Lee Question regarding Wannier calculations Hashmi 5 276 2017/12/14 10:28 by Chi-Cheng Lee Hubbard U calculation Reza 1 233 2017/12/14 10:12 by Chi-Cheng Lee Spin direction in Wannier function MHirayama 1 209 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 0 158 2017/12/01 16:12 by fxj MD.Init.Velocity fengxiaojng 0 136 2017/11/29 16:26 by fengxiaojng Convergence criterion for NCDFT-SOC Evgenia Kovaleva 1 188 2017/11/26 02:55 by Naoya Yamaguchi K-vector unit in band structure plot Mosahhar 2 165 2017/11/23 16:02 by Mosahhar Gaussian cube files and periodicity lzotti 2 195 2017/11/20 23:23 by lzotti Z2 invariant/Chern number Peter 1 286 2017/11/16 16:46 by Hikaru Sawahata spin index for Kohn-Sham Hamiltonian Chen 1 241 2017/10/26 20:16 by Daniil error message() Yukinori Sakamoto 1 230 2017/10/12 16:53 by Yukinori Sakamoto clusters deniz 1 302 2017/09/30 11:59 by T. Ozaki atomic coordinates Mojtaba 1 292 2017/09/28 17:32 by Yung Ting Lee Augment data in scfout Peter Koval 1 215 2017/09/23 09:28 by T. Ozaki cell stress and atomic stress Yukinori Sakamoto 1 277 2017/09/07 17:05 by T. Ozaki MD step update and mixing weight; specification or problem? Asako Terasawa 5 263 2017/09/07 17:01 by T. Ozaki How to get charge distribution for large supercell? G.Banach 2 260 2017/08/25 04:35 by G.Banach how to keep spin direction tata 2 236 2017/08/22 11:15 by T. Ozaki restart tata 5 247 2017/08/17 18:22 by tata How to calculate binding energy of a core level in bulks Chuan-Lu Yang 1 231 2017/08/17 13:23 by T. Ozaki mpich & openmpi tata 2 346 2017/08/03 17:40 by tata exchange coupling tata 1 270 2017/08/01 22:48 by T. Ozaki OpenFFT non-orthogonal box Pui-Wai (Leo) Ma 1 262 2017/08/01 22:46 by T. Ozaki Convergence problem? Asako Terasawa 5 464 2017/08/01 18:07 by Asako Terasawa External pseudopotentials and large structures Daniil 13 465 2017/07/17 03:57 by Daniil Dipole Moment Correction Somesh Bhattacharya 1 279 2017/07/15 00:11 by Christopher Latham How to assign Hubbard U values to the two d basis orbitals of Fe atom (LDA+U)? Xiangyang Peng 4 408 2017/07/06 11:14 by Xiangyang Peng about Charge doping ? Viet Hung Nguyen 6 396 2017/07/05 02:43 by Viet Hung Nguyen unable to make VPS for C with adpack (segmentation fault) [CONFIRMED] Chris Latham 10 371 2017/07/03 01:16 by Daniil Simulating point charges Daniil 2 256 2017/06/27 22:57 by Daniil Density matrices for NC DFT Daniil 7 397 2017/06/27 22:40 by Daniil

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