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List of Threads Topics Author Replies Views Last Modified System.Name.conductance satoru tanibayashi 1 397 2018/03/02 14:40 by T. Ozaki Convergence problem in scf using Hubbard Mohammad 1 553 2018/02/23 18:45 by T. Ozaki Is it possible to control orbital occupancy? Pang 1 397 2018/02/23 18:37 by T. Ozaki Spin texture in OpenMX Samuel Dechamps 4 890 2018/01/24 23:22 by Samuel Dechamps Unable to do NEGF calculaton on the tutorials Prashant 2 703 2018/01/24 14:47 by Prashant How to get overlap matrix at each k-point Shogo Nakamura 2 868 2017/12/21 13:47 by S. Nakamura Work function calculations and the PAO cutoff radius Konstantin Khromov 7 801 2017/12/16 23:39 by Naoya Yamaguchi Student Amirhossein Bayani 5 674 2017/12/15 13:14 by Yung-Ting Lee A question about scf.Kgrid Mosahhar 1 536 2017/12/14 10:34 by Chi-Cheng Lee Question regarding Wannier calculations Hashmi 5 780 2017/12/14 10:28 by Chi-Cheng Lee Hubbard U calculation Reza 1 581 2017/12/14 10:12 by Chi-Cheng Lee Spin direction in Wannier function MHirayama 1 515 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 0 405 2017/12/01 16:12 by fxj MD.Init.Velocity fengxiaojng 0 399 2017/11/29 16:26 by fengxiaojng Convergence criterion for NCDFT-SOC Evgenia Kovaleva 1 509 2017/11/26 02:55 by Naoya Yamaguchi K-vector unit in band structure plot Mosahhar 2 408 2017/11/23 16:02 by Mosahhar Gaussian cube files and periodicity lzotti 2 499 2017/11/20 23:23 by lzotti Z2 invariant/Chern number Peter 1 700 2017/11/16 16:46 by Hikaru Sawahata spin index for Kohn-Sham Hamiltonian Chen 1 495 2017/10/26 20:16 by Daniil error message() Yukinori Sakamoto 1 541 2017/10/12 16:53 by Yukinori Sakamoto clusters deniz 1 550 2017/09/30 11:59 by T. Ozaki atomic coordinates Mojtaba 1 720 2017/09/28 17:32 by Yung Ting Lee Augment data in scfout Peter Koval 1 478 2017/09/23 09:28 by T. Ozaki cell stress and atomic stress Yukinori Sakamoto 1 574 2017/09/07 17:05 by T. Ozaki MD step update and mixing weight; specification or problem? Asako Terasawa 5 581 2017/09/07 17:01 by T. Ozaki How to get charge distribution for large supercell? G.Banach 2 533 2017/08/25 04:35 by G.Banach how to keep spin direction tata 2 539 2017/08/22 11:15 by T. Ozaki restart tata 5 528 2017/08/17 18:22 by tata How to calculate binding energy of a core level in bulks Chuan-Lu Yang 1 486 2017/08/17 13:23 by T. Ozaki mpich & openmpi tata 2 770 2017/08/03 17:40 by tata exchange coupling tata 1 571 2017/08/01 22:48 by T. Ozaki OpenFFT non-orthogonal box Pui-Wai (Leo) Ma 1 473 2017/08/01 22:46 by T. Ozaki Convergence problem? Asako Terasawa 5 1054 2017/08/01 18:07 by Asako Terasawa External pseudopotentials and large structures Daniil 13 914 2017/07/17 03:57 by Daniil Dipole Moment Correction Somesh Bhattacharya 1 606 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 4 938 2017/07/06 11:14 by Xiangyang Peng about Charge doping ? Viet Hung Nguyen 6 774 2017/07/05 02:43 by Viet Hung Nguyen unable to make VPS for C with adpack (segmentation fault) [CONFIRMED] Chris Latham 10 819 2017/07/03 01:16 by Daniil Simulating point charges Daniil 2 571 2017/06/27 22:57 by Daniil Density matrices for NC DFT Daniil 7 717 2017/06/27 22:40 by Daniil Dft-negf Jeffri 1 744 2017/06/27 14:27 by T. Ozaki STM images Daniel Souza 1 486 2017/06/27 14:08 by T. Ozaki Re: electron g factor [SOLVED] Chris Latham 2 768 2017/06/24 22:26 by Chris Latham band vs. cluster methods tata 2 625 2017/06/24 21:51 by tata ELPA OpenMP/MPI Pui-Wai (Leo) Ma 1 539 2017/06/24 17:22 by T. Ozaki What is the local y-axis in Wannier calculations P 1 551 2017/06/24 17:05 by T. Ozaki Electronic entropy appears to be missing Chris Latham 2 554 2017/06/19 04:35 by Chris Latham The variable cell optimization of Bi2Te3 huiyuan geng 7 876 2017/06/18 20:38 by Chris Latham cluster & band calculations tata 3 742 2017/06/18 18:41 by tata negf Asad 6 656 2017/06/08 06:22 by Reza

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