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List of Threads Topics Author Replies Views Last Modified leads amin 2 312 2017/03/13 19:34 by Artem Pulkin The Divergence of graphene calulcation in ESM model (ON2, M|V|M) Kylin 1 578 2017/03/11 09:33 by T. Ozaki The strange Nan result for negf_example/Lead-L-8ZGNR-NC.dat Kylin 5 612 2017/03/11 09:21 by T. Ozaki Another possible erratic problem in the Forcetest for F2_GGA.dat and GaAs_LDA.dat Kylin 8 543 2017/03/10 15:55 by T. Ozaki OMXTool Naoya Yamaguchi 1 462 2017/03/10 00:03 by T. Ozaki VPS and PAO grids Daniil 1 352 2017/03/09 23:38 by T. Ozaki cuda patch amer 2 349 2017/03/09 02:55 by amer Patch 3.8.3 to OpenMX Ver. 3.8 T. Ozaki 0 318 2017/03/08 15:01 by T. Ozaki transmission(bias window) ebrahim 1 382 2017/03/08 11:28 by T. Ozaki openmx-hks Artem Pulkin 1 437 2017/03/08 11:09 by T. Ozaki Japanese manual of the OpenMX Ver. 3.8 T. Ozaki 0 380 2017/03/08 01:27 by T. Ozaki Spin density and charge transfer Asad 2 433 2017/03/04 04:48 by Asad openmx-3.8.1 and the latest ELPA marcindulak 1 439 2017/03/02 22:49 by T. Ozaki Patch 3.8.2 to OpenMX Ver. 3.8 T. Ozaki 0 417 2017/03/02 22:40 by T. Ozaki OpenMX 3.8 compiling error Shinya Tsukamoto 3 498 2017/03/02 22:38 by T. Ozaki Berry phase calculation failure John Sham 1 773 2017/03/02 22:34 by T. Ozaki convergence-graphene sheet Deniz 4 442 2017/03/02 21:43 by T. Ozaki DFT-D3 for graphene S Dechamps 1 613 2017/03/02 14:51 by T. Ozaki Open Core dch 2 371 2017/03/02 13:51 by T. Ozaki non-collinear angles Roman Borovic 1 509 2017/03/02 11:53 by T. Ozaki For parallel compile "make -j" Atsushi M. Ito 1 454 2017/03/02 11:46 by T. Ozaki Variable cell optimization with external pressure Le The Anh 1 437 2017/03/02 10:24 by T. Ozaki MD.Opt.EveryDIIS amer 1 418 2017/02/26 13:20 by Naoya Yamaguchi Spin polarization versus bias voltage Fronquer 0 359 2017/02/22 19:50 by Fronquer negf-vcrelax hamed 6 484 2017/01/27 20:55 by Artem Pulkin dr Peter Brodnicki 1 392 2017/01/21 01:56 by Artem Pulkin SCF not converged in Non-linear DFT calculation Xiaoqing Liang 0 387 2017/01/19 07:25 by Xiaoqing Liang convergence amir 0 403 2017/01/18 04:48 by amir found an overcomplete basis set John Sham 0 457 2017/01/10 12:06 by John Sham Bulk Transmission David 2 558 2017/01/07 10:49 by David Convergence of NEGF in heterostructure S Dechamps 6 560 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 1 393 2017/01/03 18:01 by Artem Pulkin charge,spin (current densities) Pavan choudary 1 551 2016/12/26 21:55 by Mitsuaki Kawamura IV curve Graphene Mia 1 712 2016/12/26 17:55 by T. Ozaki crystallographic directions Julio Aguiar 1 478 2016/12/26 17:32 by T. Ozaki about MAE Luca 1 433 2016/12/26 17:26 by T. Ozaki Error Saeid Amjadian 0 413 2016/11/20 12:37 by Saeid Amjadian Non-equlibrium Adalicia 1 527 2016/11/18 18:30 by Artem Pulkin Initial Charge Densities Clarke 9 675 2016/11/15 15:29 by Clarke Convergence of NEGF for defective GNRs S Dechamps 6 802 2016/11/10 20:07 by S Dechamps how to match the DOS of NEGF with The transmission Pavan choudary 3 506 2016/11/09 17:28 by Pavan choudary Patch 3.8.1 to OpenMX Ver. 3.8 T. Ozaki 0 506 2016/10/21 15:50 by T. Ozaki Manual setting of occupation numbers Jan-Niclas 8 626 2016/10/20 17:22 by T. Ozaki Implementation of EDM using the continued fraction representation of Fermi function Ari Ojanperä 1 515 2016/10/18 00:07 by T. Ozaki Problem about Mulliken population analysis duan 2 616 2016/10/16 23:12 by T. Ozaki Analysis of NEGF results Rohit 2 485 2016/10/16 22:31 by TO PAOs for anions Daniil 1 511 2016/10/16 22:09 by T. Ozaki DIIS geometry optimization Nikhil 2 621 2016/10/16 21:55 by T. Ozaki Bychkov-Rashba effect is dependent on the relative position of the system in the cell Dubois S. 2 565 2016/10/16 21:45 by T. Ozaki alignment of band structure with vaccum level Renato Borges Pontes 2 498 2016/10/16 19:03 by T. Ozaki

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