OpenMX Forum

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

List of Threads Topics Author Replies Views Last Modified Convergence problem? Asako Terasawa 5 771 2017/08/01 18:07 by Asako Terasawa External pseudopotentials and large structures Daniil 13 749 2017/07/17 03:57 by Daniil Dipole Moment Correction Somesh Bhattacharya 1 454 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 4 709 2017/07/06 11:14 by Xiangyang Peng about Charge doping ? Viet Hung Nguyen 6 605 2017/07/05 02:43 by Viet Hung Nguyen unable to make VPS for C with adpack (segmentation fault) [CONFIRMED] Chris Latham 10 608 2017/07/03 01:16 by Daniil Simulating point charges Daniil 2 426 2017/06/27 22:57 by Daniil Density matrices for NC DFT Daniil 7 579 2017/06/27 22:40 by Daniil Dft-negf Jeffri 1 625 2017/06/27 14:27 by T. Ozaki STM images Daniel Souza 1 389 2017/06/27 14:08 by T. Ozaki Re: electron g factor [SOLVED] Chris Latham 2 595 2017/06/24 22:26 by Chris Latham band vs. cluster methods tata 2 505 2017/06/24 21:51 by tata ELPA OpenMP/MPI Pui-Wai (Leo) Ma 1 408 2017/06/24 17:22 by T. Ozaki What is the local y-axis in Wannier calculations P 1 427 2017/06/24 17:05 by T. Ozaki Electronic entropy appears to be missing Chris Latham 2 422 2017/06/19 04:35 by Chris Latham The variable cell optimization of Bi2Te3 huiyuan geng 7 619 2017/06/18 20:38 by Chris Latham cluster & band calculations tata 3 558 2017/06/18 18:41 by tata negf Asad 6 551 2017/06/08 06:22 by Reza Wrong Uele for periodic system with large basis Daniil 4 405 2017/06/05 21:13 by Daniil what is the purpose of -Dxt3 in the makefile? [SOLVED] Chris Latham 2 405 2017/06/01 19:44 by Chris Latham variable cell optimization mosahar 6 536 2017/06/01 17:18 by mosahar Significant mismatch between the bandgap values computed by bandstructure and Dos (Not solved ...) AM 8 596 2017/05/28 12:05 by T. Ozaki Bessel expansion of PAO/VPS Artem Pulkin 5 561 2017/05/24 09:45 by T. Ozaki Memcpy argument memory ranges overlap with MPICH2 (SOLVED) Kylin 1 1328 2017/05/24 09:26 by T. Ozaki Output format of the stress tensor Pascal Bliem 1 483 2017/05/23 17:36 by Yung Ting Lee Segmentation fault in _IO_vfprintf with large basis Daniil 4 745 2017/05/19 05:02 by Daniil Compile openMX with Intel Compiler and ACML math library Kylin 4 744 2017/05/18 11:09 by T. Ozaki how to compare the energy calculated from openmx and vasp Frank Zhou 1 629 2017/05/18 09:27 by T. Ozaki NEGF.tran.Kgrid mmhs 5 511 2017/04/28 02:37 by mmhs Phonon dispersion Fronquer 3 616 2017/04/25 07:27 by Kylin polB SH 1 520 2017/04/22 00:42 by Naoya Yamaguchi No current in NEGF calculation Bill Guo 7 646 2017/04/20 13:20 by T. Ozaki LCAO coefficients in real spherical harmonics, trasform into spherical harmonics P 4 449 2017/04/20 13:10 by T. Ozaki cell depiction tom.h 1 450 2017/04/12 18:18 by T. Ozaki compiling issues Luca 2 538 2017/04/09 21:45 by Luca OpenMX input by OpenMX Viewer T. Ozaki 0 625 2017/04/08 10:43 by T. Ozaki tips for NEGF calculations: Mulliken charges, basis sets, ghost atoms, convergence lzotti 2 520 2017/04/08 00:36 by lzotti Can I optimize the "Optimized PAO"? Pui-Wai (Leo) Ma 5 585 2017/03/31 17:50 by Pui-Wai (Leo) Ma gap calculation with homo-lumo Maedeh 2 519 2017/03/27 15:31 by Maedeh weird output in ".dat#" Pui-Wai (Leo) Ma 6 517 2017/03/26 23:53 by Kylin ERROR: Lapack routine DSTEQR failed Pui-Wai (Leo) Ma 2 489 2017/03/26 18:27 by T. Ozaki The misterious performance deterioration Kylin 2 535 2017/03/21 09:27 by T. Ozaki Beginner's question for OpenMX 3.7 A. Vogt 3 592 2017/03/20 21:47 by A. Vogt openmx3.6 amer 2 436 2017/03/15 15:25 by amer Fatal error in NEGF run Andy 10 735 2017/03/14 18:55 by Fronquer leads amin 2 418 2017/03/13 19:34 by Artem Pulkin The Divergence of graphene calulcation in ESM model (ON2, M|V|M) Kylin 1 736 2017/03/11 09:33 by T. Ozaki The strange Nan result for negf_example/Lead-L-8ZGNR-NC.dat Kylin 5 786 2017/03/11 09:21 by T. Ozaki Another possible erratic problem in the Forcetest for F2_GGA.dat and GaAs_LDA.dat Kylin 8 717 2017/03/10 15:55 by T. Ozaki OMXTool Naoya Yamaguchi 1 640 2017/03/10 00:03 by T. Ozaki

Page: [1] [2] [3] [4] [5] [6] [7] [8] [9] [10] [11] [12] [13] [14] [15] [16] [17] [18] [19] [20] [21]

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

- Web Patio -