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List of Threads Topics Author Replies Views Last Modified how to compare the energy calculated from openmx and vasp Frank Zhou 1 538 2017/05/18 09:27 by T. Ozaki NEGF.tran.Kgrid mmhs 5 468 2017/04/28 02:37 by mmhs Phonon dispersion Fronquer 3 538 2017/04/25 07:27 by Kylin polB SH 1 465 2017/04/22 00:42 by Naoya Yamaguchi No current in NEGF calculation Bill Guo 7 580 2017/04/20 13:20 by T. Ozaki LCAO coefficients in real spherical harmonics, trasform into spherical harmonics P 4 398 2017/04/20 13:10 by T. Ozaki cell depiction tom.h 1 409 2017/04/12 18:18 by T. Ozaki compiling issues Luca 2 470 2017/04/09 21:45 by Luca OpenMX input by OpenMX Viewer T. Ozaki 0 564 2017/04/08 10:43 by T. Ozaki tips for NEGF calculations: Mulliken charges, basis sets, ghost atoms, convergence lzotti 2 476 2017/04/08 00:36 by lzotti Can I optimize the "Optimized PAO"? Pui-Wai (Leo) Ma 5 525 2017/03/31 17:50 by Pui-Wai (Leo) Ma gap calculation with homo-lumo Maedeh 2 462 2017/03/27 15:31 by Maedeh weird output in ".dat#" Pui-Wai (Leo) Ma 6 458 2017/03/26 23:53 by Kylin ERROR: Lapack routine DSTEQR failed Pui-Wai (Leo) Ma 2 425 2017/03/26 18:27 by T. Ozaki The misterious performance deterioration Kylin 2 478 2017/03/21 09:27 by T. Ozaki Beginner's question for OpenMX 3.7 A. Vogt 3 532 2017/03/20 21:47 by A. Vogt openmx3.6 amer 2 390 2017/03/15 15:25 by amer Fatal error in NEGF run Andy 10 655 2017/03/14 18:55 by Fronquer leads amin 2 380 2017/03/13 19:34 by Artem Pulkin The Divergence of graphene calulcation in ESM model (ON2, M|V|M) Kylin 1 677 2017/03/11 09:33 by T. Ozaki The strange Nan result for negf_example/Lead-L-8ZGNR-NC.dat Kylin 5 722 2017/03/11 09:21 by T. Ozaki Another possible erratic problem in the Forcetest for F2_GGA.dat and GaAs_LDA.dat Kylin 8 656 2017/03/10 15:55 by T. Ozaki OMXTool Naoya Yamaguchi 1 567 2017/03/10 00:03 by T. Ozaki VPS and PAO grids Daniil 1 425 2017/03/09 23:38 by T. Ozaki cuda patch amer 2 430 2017/03/09 02:55 by amer Patch 3.8.3 to OpenMX Ver. 3.8 T. Ozaki 0 386 2017/03/08 15:01 by T. Ozaki transmission(bias window) ebrahim 1 483 2017/03/08 11:28 by T. Ozaki openmx-hks Artem Pulkin 1 528 2017/03/08 11:09 by T. Ozaki Japanese manual of the OpenMX Ver. 3.8 T. Ozaki 0 446 2017/03/08 01:27 by T. Ozaki Spin density and charge transfer Asad 2 501 2017/03/04 04:48 by Asad openmx-3.8.1 and the latest ELPA marcindulak 1 533 2017/03/02 22:49 by T. Ozaki Patch 3.8.2 to OpenMX Ver. 3.8 T. Ozaki 0 500 2017/03/02 22:40 by T. Ozaki OpenMX 3.8 compiling error Shinya Tsukamoto 3 593 2017/03/02 22:38 by T. Ozaki Berry phase calculation failure John Sham 1 862 2017/03/02 22:34 by T. Ozaki convergence-graphene sheet Deniz 4 592 2017/03/02 21:43 by T. Ozaki DFT-D3 for graphene S Dechamps 1 744 2017/03/02 14:51 by T. Ozaki Open Core dch 2 439 2017/03/02 13:51 by T. Ozaki non-collinear angles Roman Borovic 1 595 2017/03/02 11:53 by T. Ozaki For parallel compile "make -j" Atsushi M. Ito 1 531 2017/03/02 11:46 by T. Ozaki Variable cell optimization with external pressure Le The Anh 1 543 2017/03/02 10:24 by T. Ozaki MD.Opt.EveryDIIS amer 1 490 2017/02/26 13:20 by Naoya Yamaguchi Spin polarization versus bias voltage Fronquer 0 434 2017/02/22 19:50 by Fronquer negf-vcrelax hamed 6 561 2017/01/27 20:55 by Artem Pulkin dr Peter Brodnicki 1 456 2017/01/21 01:56 by Artem Pulkin SCF not converged in Non-linear DFT calculation Xiaoqing Liang 0 453 2017/01/19 07:25 by Xiaoqing Liang convergence amir 0 463 2017/01/18 04:48 by amir found an overcomplete basis set John Sham 0 542 2017/01/10 12:06 by John Sham Bulk Transmission David 2 646 2017/01/07 10:49 by David Convergence of NEGF in heterostructure S Dechamps 6 658 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 1 465 2017/01/03 18:01 by Artem Pulkin

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