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List of Threads Topics Author Replies Views Last Modified compiling issues Luca 2 616 2017/04/09 21:45 by Luca OpenMX input by OpenMX Viewer T. Ozaki 0 672 2017/04/08 10:43 by T. Ozaki tips for NEGF calculations: Mulliken charges, basis sets, ghost atoms, convergence lzotti 2 569 2017/04/08 00:36 by lzotti Can I optimize the "Optimized PAO"? Pui-Wai (Leo) Ma 5 632 2017/03/31 17:50 by Pui-Wai (Leo) Ma gap calculation with homo-lumo Maedeh 2 564 2017/03/27 15:31 by Maedeh weird output in ".dat#" Pui-Wai (Leo) Ma 6 563 2017/03/26 23:53 by Kylin ERROR: Lapack routine DSTEQR failed Pui-Wai (Leo) Ma 2 535 2017/03/26 18:27 by T. Ozaki The misterious performance deterioration Kylin 2 580 2017/03/21 09:27 by T. Ozaki Beginner's question for OpenMX 3.7 A. Vogt 3 638 2017/03/20 21:47 by A. Vogt openmx3.6 amer 2 471 2017/03/15 15:25 by amer Fatal error in NEGF run Andy 10 778 2017/03/14 18:55 by Fronquer leads amin 2 449 2017/03/13 19:34 by Artem Pulkin The Divergence of graphene calulcation in ESM model (ON2, M|V|M) Kylin 1 795 2017/03/11 09:33 by T. Ozaki The strange Nan result for negf_example/Lead-L-8ZGNR-NC.dat Kylin 5 1272 2017/03/11 09:21 by T. Ozaki Another possible erratic problem in the Forcetest for F2_GGA.dat and GaAs_LDA.dat Kylin 8 766 2017/03/10 15:55 by T. Ozaki OMXTool Naoya Yamaguchi 1 693 2017/03/10 00:03 by T. Ozaki VPS and PAO grids Daniil 1 523 2017/03/09 23:38 by T. Ozaki cuda patch amer 2 519 2017/03/09 02:55 by amer Patch 3.8.3 to OpenMX Ver. 3.8 T. Ozaki 0 465 2017/03/08 15:01 by T. Ozaki transmission(bias window) ebrahim 1 632 2017/03/08 11:28 by T. Ozaki openmx-hks Artem Pulkin 1 650 2017/03/08 11:09 by T. Ozaki Japanese manual of the OpenMX Ver. 3.8 T. Ozaki 0 524 2017/03/08 01:27 by T. Ozaki Spin density and charge transfer Asad 2 590 2017/03/04 04:48 by Asad openmx-3.8.1 and the latest ELPA marcindulak 1 656 2017/03/02 22:49 by T. Ozaki Patch 3.8.2 to OpenMX Ver. 3.8 T. Ozaki 0 606 2017/03/02 22:40 by T. Ozaki OpenMX 3.8 compiling error Shinya Tsukamoto 3 740 2017/03/02 22:38 by T. Ozaki Berry phase calculation failure John Sham 1 956 2017/03/02 22:34 by T. Ozaki convergence-graphene sheet Deniz 4 728 2017/03/02 21:43 by T. Ozaki DFT-D3 for graphene S Dechamps 1 898 2017/03/02 14:51 by T. Ozaki Open Core dch 2 523 2017/03/02 13:51 by T. Ozaki non-collinear angles Roman Borovic 1 686 2017/03/02 11:53 by T. Ozaki For parallel compile "make -j" Atsushi M. Ito 1 623 2017/03/02 11:46 by T. Ozaki Variable cell optimization with external pressure Le The Anh 1 655 2017/03/02 10:24 by T. Ozaki MD.Opt.EveryDIIS amer 1 599 2017/02/26 13:20 by Naoya Yamaguchi Spin polarization versus bias voltage Fronquer 0 525 2017/02/22 19:50 by Fronquer negf-vcrelax hamed 6 630 2017/01/27 20:55 by Artem Pulkin dr Peter Brodnicki 1 525 2017/01/21 01:56 by Artem Pulkin SCF not converged in Non-linear DFT calculation Xiaoqing Liang 0 516 2017/01/19 07:25 by Xiaoqing Liang convergence amir 0 528 2017/01/18 04:48 by amir found an overcomplete basis set John Sham 0 610 2017/01/10 12:06 by John Sham Bulk Transmission David 2 728 2017/01/07 10:49 by David Convergence of NEGF in heterostructure S Dechamps 6 769 2017/01/05 20:16 by S Dechamps What is the unit for Kohn-Sham potential in the output file *.vhart.cube and *.v0.cube chen 1 544 2017/01/03 18:01 by Artem Pulkin charge,spin (current densities) Pavan choudary 1 725 2016/12/26 21:55 by Mitsuaki Kawamura IV curve Graphene Mia 1 940 2016/12/26 17:55 by T. Ozaki crystallographic directions Julio Aguiar 1 610 2016/12/26 17:32 by T. Ozaki about MAE Luca 1 591 2016/12/26 17:26 by T. Ozaki Error Saeid Amjadian 0 562 2016/11/20 12:37 by Saeid Amjadian Non-equlibrium Adalicia 1 661 2016/11/18 18:30 by Artem Pulkin Initial Charge Densities Clarke 9 1040 2016/11/15 15:29 by Clarke

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