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List of Threads Topics Author Replies Views Last Modified atomic coordinates Mojtaba 1 219 2017/09/28 17:32 by Yung Ting Lee Augment data in scfout Peter Koval 1 164 2017/09/23 09:28 by T. Ozaki cell stress and atomic stress Yukinori Sakamoto 1 228 2017/09/07 17:05 by T. Ozaki MD step update and mixing weight; specification or problem? Asako Terasawa 5 217 2017/09/07 17:01 by T. Ozaki How to get charge distribution for large supercell? G.Banach 2 206 2017/08/25 04:35 by G.Banach how to keep spin direction tata 2 183 2017/08/22 11:15 by T. Ozaki restart tata 5 181 2017/08/17 18:22 by tata How to calculate binding energy of a core level in bulks Chuan-Lu Yang 1 181 2017/08/17 13:23 by T. Ozaki mpich & openmpi tata 2 265 2017/08/03 17:40 by tata exchange coupling tata 1 211 2017/08/01 22:48 by T. Ozaki OpenFFT non-orthogonal box Pui-Wai (Leo) Ma 1 218 2017/08/01 22:46 by T. Ozaki Convergence problem? Asako Terasawa 5 381 2017/08/01 18:07 by Asako Terasawa External pseudopotentials and large structures Daniil 13 397 2017/07/17 03:57 by Daniil Dipole Moment Correction Somesh Bhattacharya 1 223 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 4 325 2017/07/06 11:14 by Xiangyang Peng about Charge doping ? Viet Hung Nguyen 6 339 2017/07/05 02:43 by Viet Hung Nguyen unable to make VPS for C with adpack (segmentation fault) [CONFIRMED] Chris Latham 10 297 2017/07/03 01:16 by Daniil Simulating point charges Daniil 2 206 2017/06/27 22:57 by Daniil Density matrices for NC DFT Daniil 7 336 2017/06/27 22:40 by Daniil Dft-negf Jeffri 1 386 2017/06/27 14:27 by T. Ozaki STM images Daniel Souza 1 214 2017/06/27 14:08 by T. Ozaki Re: electron g factor [SOLVED] Chris Latham 2 313 2017/06/24 22:26 by Chris Latham band vs. cluster methods tata 2 272 2017/06/24 21:51 by tata ELPA OpenMP/MPI Pui-Wai (Leo) Ma 1 222 2017/06/24 17:22 by T. Ozaki What is the local y-axis in Wannier calculations P 1 195 2017/06/24 17:05 by T. Ozaki Electronic entropy appears to be missing Chris Latham 2 234 2017/06/19 04:35 by Chris Latham The variable cell optimization of Bi2Te3 huiyuan geng 7 285 2017/06/18 20:38 by Chris Latham cluster & band calculations tata 3 242 2017/06/18 18:41 by tata negf Asad 6 344 2017/06/08 06:22 by Reza Wrong Uele for periodic system with large basis Daniil 4 200 2017/06/05 21:13 by Daniil what is the purpose of -Dxt3 in the makefile? [SOLVED] Chris Latham 2 198 2017/06/01 19:44 by Chris Latham variable cell optimization mosahar 6 244 2017/06/01 17:18 by mosahar Significant mismatch between the bandgap values computed by bandstructure and Dos (Not solved ...) AM 8 376 2017/05/28 12:05 by T. Ozaki Bessel expansion of PAO/VPS Artem Pulkin 5 272 2017/05/24 09:45 by T. Ozaki Memcpy argument memory ranges overlap with MPICH2 (SOLVED) Kylin 1 486 2017/05/24 09:26 by T. Ozaki Output format of the stress tensor Pascal Bliem 1 243 2017/05/23 17:36 by Yung Ting Lee Segmentation fault in _IO_vfprintf with large basis Daniil 4 266 2017/05/19 05:02 by Daniil Compile openMX with Intel Compiler and ACML math library Kylin 4 425 2017/05/18 11:09 by T. Ozaki how to compare the energy calculated from openmx and vasp Frank Zhou 1 278 2017/05/18 09:27 by T. Ozaki NEGF.tran.Kgrid mmhs 5 293 2017/04/28 02:37 by mmhs Phonon dispersion Fronquer 3 318 2017/04/25 07:27 by Kylin polB SH 1 286 2017/04/22 00:42 by Naoya Yamaguchi No current in NEGF calculation Bill Guo 7 356 2017/04/20 13:20 by T. Ozaki LCAO coefficients in real spherical harmonics, trasform into spherical harmonics P 4 220 2017/04/20 13:10 by T. Ozaki cell depiction tom.h 1 262 2017/04/12 18:18 by T. Ozaki compiling issues Luca 2 252 2017/04/09 21:45 by Luca OpenMX input by OpenMX Viewer T. Ozaki 0 376 2017/04/08 10:43 by T. Ozaki tips for NEGF calculations: Mulliken charges, basis sets, ghost atoms, convergence lzotti 2 267 2017/04/08 00:36 by lzotti Can I optimize the "Optimized PAO"? Pui-Wai (Leo) Ma 5 323 2017/03/31 17:50 by Pui-Wai (Leo) Ma gap calculation with homo-lumo Maedeh 2 253 2017/03/27 15:31 by Maedeh

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