OpenMX Forum

New Thread | Return Home | Points of Concern | Search | Past Log | Administration

List of Threads Topics Author Replies Views Last Modified Is it possible to control orbital occupancy? Pang 1 115 2018/02/23 18:37 by T. Ozaki Spin texture in OpenMX Samuel Dechamps 4 203 2018/01/24 23:22 by Samuel Dechamps Unable to do NEGF calculaton on the tutorials Prashant 2 159 2018/01/24 14:47 by Prashant How to get overlap matrix at each k-point Shogo Nakamura 2 333 2017/12/21 13:47 by S. Nakamura Work function calculations and the PAO cutoff radius Konstantin Khromov 7 234 2017/12/16 23:39 by Naoya Yamaguchi Student Amirhossein Bayani 5 239 2017/12/15 13:14 by Yung-Ting Lee A question about scf.Kgrid Mosahhar 1 207 2017/12/14 10:34 by Chi-Cheng Lee Question regarding Wannier calculations Hashmi 5 236 2017/12/14 10:28 by Chi-Cheng Lee Hubbard U calculation Reza 1 208 2017/12/14 10:12 by Chi-Cheng Lee Spin direction in Wannier function MHirayama 1 183 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 0 113 2017/12/01 16:12 by fxj MD.Init.Velocity fengxiaojng 0 111 2017/11/29 16:26 by fengxiaojng Convergence criterion for NCDFT-SOC Evgenia Kovaleva 1 158 2017/11/26 02:55 by Naoya Yamaguchi K-vector unit in band structure plot Mosahhar 2 146 2017/11/23 16:02 by Mosahhar Gaussian cube files and periodicity lzotti 2 168 2017/11/20 23:23 by lzotti Z2 invariant/Chern number Peter 1 223 2017/11/16 16:46 by Hikaru Sawahata spin index for Kohn-Sham Hamiltonian Chen 1 218 2017/10/26 20:16 by Daniil error message() Yukinori Sakamoto 1 198 2017/10/12 16:53 by Yukinori Sakamoto clusters deniz 1 273 2017/09/30 11:59 by T. Ozaki atomic coordinates Mojtaba 1 256 2017/09/28 17:32 by Yung Ting Lee Augment data in scfout Peter Koval 1 193 2017/09/23 09:28 by T. Ozaki cell stress and atomic stress Yukinori Sakamoto 1 257 2017/09/07 17:05 by T. Ozaki MD step update and mixing weight; specification or problem? Asako Terasawa 5 244 2017/09/07 17:01 by T. Ozaki How to get charge distribution for large supercell? G.Banach 2 234 2017/08/25 04:35 by G.Banach how to keep spin direction tata 2 211 2017/08/22 11:15 by T. Ozaki restart tata 5 215 2017/08/17 18:22 by tata How to calculate binding energy of a core level in bulks Chuan-Lu Yang 1 208 2017/08/17 13:23 by T. Ozaki mpich & openmpi tata 2 302 2017/08/03 17:40 by tata exchange coupling tata 1 243 2017/08/01 22:48 by T. Ozaki OpenFFT non-orthogonal box Pui-Wai (Leo) Ma 1 240 2017/08/01 22:46 by T. Ozaki Convergence problem? Asako Terasawa 5 424 2017/08/01 18:07 by Asako Terasawa External pseudopotentials and large structures Daniil 13 435 2017/07/17 03:57 by Daniil Dipole Moment Correction Somesh Bhattacharya 1 253 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 4 371 2017/07/06 11:14 by Xiangyang Peng about Charge doping ? Viet Hung Nguyen 6 372 2017/07/05 02:43 by Viet Hung Nguyen unable to make VPS for C with adpack (segmentation fault) [CONFIRMED] Chris Latham 10 332 2017/07/03 01:16 by Daniil Simulating point charges Daniil 2 231 2017/06/27 22:57 by Daniil Density matrices for NC DFT Daniil 7 367 2017/06/27 22:40 by Daniil Dft-negf Jeffri 1 418 2017/06/27 14:27 by T. Ozaki STM images Daniel Souza 1 238 2017/06/27 14:08 by T. Ozaki Re: electron g factor [SOLVED] Chris Latham 2 351 2017/06/24 22:26 by Chris Latham band vs. cluster methods tata 2 305 2017/06/24 21:51 by tata ELPA OpenMP/MPI Pui-Wai (Leo) Ma 1 252 2017/06/24 17:22 by T. Ozaki What is the local y-axis in Wannier calculations P 1 222 2017/06/24 17:05 by T. Ozaki Electronic entropy appears to be missing Chris Latham 2 260 2017/06/19 04:35 by Chris Latham The variable cell optimization of Bi2Te3 huiyuan geng 7 316 2017/06/18 20:38 by Chris Latham cluster & band calculations tata 3 280 2017/06/18 18:41 by tata negf Asad 6 370 2017/06/08 06:22 by Reza Wrong Uele for periodic system with large basis Daniil 4 230 2017/06/05 21:13 by Daniil what is the purpose of -Dxt3 in the makefile? [SOLVED] Chris Latham 2 222 2017/06/01 19:44 by Chris Latham

Page: [1] [2] [3] [4] [5] [6] [7] [8] [9] [10] [11] [12] [13] [14] [15] [16] [17] [18] [19]

Open Thread    Locked Thread    Alarm（More than 90 replies）   Message from Administrator

- Web Patio -