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List of Threads Topics Author Replies Views Last Modified The variable cell optimization of Bi2Te3 huiyuan geng 7 577 2017/06/18 20:38 by Chris Latham cluster & band calculations tata 3 533 2017/06/18 18:41 by tata negf Asad 6 534 2017/06/08 06:22 by Reza Wrong Uele for periodic system with large basis Daniil 4 389 2017/06/05 21:13 by Daniil what is the purpose of -Dxt3 in the makefile? [SOLVED] Chris Latham 2 388 2017/06/01 19:44 by Chris Latham variable cell optimization mosahar 6 508 2017/06/01 17:18 by mosahar Significant mismatch between the bandgap values computed by bandstructure and Dos (Not solved ...) AM 8 571 2017/05/28 12:05 by T. Ozaki Bessel expansion of PAO/VPS Artem Pulkin 5 534 2017/05/24 09:45 by T. Ozaki Memcpy argument memory ranges overlap with MPICH2 (SOLVED) Kylin 1 1264 2017/05/24 09:26 by T. Ozaki Output format of the stress tensor Pascal Bliem 1 459 2017/05/23 17:36 by Yung Ting Lee Segmentation fault in _IO_vfprintf with large basis Daniil 4 697 2017/05/19 05:02 by Daniil Compile openMX with Intel Compiler and ACML math library Kylin 4 712 2017/05/18 11:09 by T. Ozaki how to compare the energy calculated from openmx and vasp Frank Zhou 1 588 2017/05/18 09:27 by T. Ozaki NEGF.tran.Kgrid mmhs 5 491 2017/04/28 02:37 by mmhs Phonon dispersion Fronquer 3 580 2017/04/25 07:27 by Kylin polB SH 1 496 2017/04/22 00:42 by Naoya Yamaguchi No current in NEGF calculation Bill Guo 7 611 2017/04/20 13:20 by T. Ozaki LCAO coefficients in real spherical harmonics, trasform into spherical harmonics P 4 426 2017/04/20 13:10 by T. Ozaki cell depiction tom.h 1 429 2017/04/12 18:18 by T. Ozaki compiling issues Luca 2 503 2017/04/09 21:45 by Luca OpenMX input by OpenMX Viewer T. Ozaki 0 597 2017/04/08 10:43 by T. Ozaki tips for NEGF calculations: Mulliken charges, basis sets, ghost atoms, convergence lzotti 2 500 2017/04/08 00:36 by lzotti Can I optimize the "Optimized PAO"? Pui-Wai (Leo) Ma 5 555 2017/03/31 17:50 by Pui-Wai (Leo) Ma gap calculation with homo-lumo Maedeh 2 490 2017/03/27 15:31 by Maedeh weird output in ".dat#" Pui-Wai (Leo) Ma 6 490 2017/03/26 23:53 by Kylin ERROR: Lapack routine DSTEQR failed Pui-Wai (Leo) Ma 2 454 2017/03/26 18:27 by T. Ozaki The misterious performance deterioration Kylin 2 507 2017/03/21 09:27 by T. Ozaki Beginner's question for OpenMX 3.7 A. Vogt 3 570 2017/03/20 21:47 by A. Vogt openmx3.6 amer 2 419 2017/03/15 15:25 by amer Fatal error in NEGF run Andy 10 702 2017/03/14 18:55 by Fronquer leads amin 2 404 2017/03/13 19:34 by Artem Pulkin The Divergence of graphene calulcation in ESM model (ON2, M|V|M) Kylin 1 713 2017/03/11 09:33 by T. Ozaki The strange Nan result for negf_example/Lead-L-8ZGNR-NC.dat Kylin 5 761 2017/03/11 09:21 by T. Ozaki Another possible erratic problem in the Forcetest for F2_GGA.dat and GaAs_LDA.dat Kylin 8 688 2017/03/10 15:55 by T. Ozaki OMXTool Naoya Yamaguchi 1 605 2017/03/10 00:03 by T. Ozaki VPS and PAO grids Daniil 1 454 2017/03/09 23:38 by T. Ozaki cuda patch amer 2 457 2017/03/09 02:55 by amer Patch 3.8.3 to OpenMX Ver. 3.8 T. Ozaki 0 411 2017/03/08 15:01 by T. Ozaki transmission(bias window) ebrahim 1 535 2017/03/08 11:28 by T. Ozaki openmx-hks Artem Pulkin 1 561 2017/03/08 11:09 by T. Ozaki Japanese manual of the OpenMX Ver. 3.8 T. Ozaki 0 476 2017/03/08 01:27 by T. Ozaki Spin density and charge transfer Asad 2 527 2017/03/04 04:48 by Asad openmx-3.8.1 and the latest ELPA marcindulak 1 569 2017/03/02 22:49 by T. Ozaki Patch 3.8.2 to OpenMX Ver. 3.8 T. Ozaki 0 538 2017/03/02 22:40 by T. Ozaki OpenMX 3.8 compiling error Shinya Tsukamoto 3 642 2017/03/02 22:38 by T. Ozaki Berry phase calculation failure John Sham 1 900 2017/03/02 22:34 by T. Ozaki convergence-graphene sheet Deniz 4 629 2017/03/02 21:43 by T. Ozaki DFT-D3 for graphene S Dechamps 1 792 2017/03/02 14:51 by T. Ozaki Open Core dch 2 470 2017/03/02 13:51 by T. Ozaki non-collinear angles Roman Borovic 1 623 2017/03/02 11:53 by T. Ozaki

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