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List of Threads Topics Author Replies Views Last Modified dr Peter Brodnicki 1 351 2017/01/21 01:56 by Artem Pulkin SCF not converged in Non-linear DFT calculation Xiaoqing Liang 0 340 2017/01/19 07:25 by Xiaoqing Liang convergence amir 0 368 2017/01/18 04:48 by amir found an overcomplete basis set John Sham 0 393 2017/01/10 12:06 by John Sham Bulk Transmission David 2 499 2017/01/07 10:49 by David Convergence of NEGF in heterostructure S Dechamps 6 480 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 1 342 2017/01/03 18:01 by Artem Pulkin charge,spin (current densities) Pavan choudary 1 491 2016/12/26 21:55 by Mitsuaki Kawamura IV curve Graphene Mia 1 624 2016/12/26 17:55 by T. Ozaki crystallographic directions Julio Aguiar 1 434 2016/12/26 17:32 by T. Ozaki about MAE Luca 1 382 2016/12/26 17:26 by T. Ozaki Error Saeid Amjadian 0 372 2016/11/20 12:37 by Saeid Amjadian Non-equlibrium Adalicia 1 481 2016/11/18 18:30 by Artem Pulkin Initial Charge Densities Clarke 9 565 2016/11/15 15:29 by Clarke Convergence of NEGF for defective GNRs S Dechamps 6 713 2016/11/10 20:07 by S Dechamps how to match the DOS of NEGF with The transmission Pavan choudary 3 440 2016/11/09 17:28 by Pavan choudary Patch 3.8.1 to OpenMX Ver. 3.8 T. Ozaki 0 461 2016/10/21 15:50 by T. Ozaki Manual setting of occupation numbers Jan-Niclas 8 545 2016/10/20 17:22 by T. Ozaki Implementation of EDM using the continued fraction representation of Fermi function Ari Ojanperä 1 450 2016/10/18 00:07 by T. Ozaki Problem about Mulliken population analysis duan 2 538 2016/10/16 23:12 by T. Ozaki Analysis of NEGF results Rohit 2 433 2016/10/16 22:31 by TO PAOs for anions Daniil 1 462 2016/10/16 22:09 by T. Ozaki DIIS geometry optimization Nikhil 2 544 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. 2 509 2016/10/16 21:45 by T. Ozaki alignment of band structure with vaccum level Renato Borges Pontes 2 453 2016/10/16 19:03 by T. Ozaki magnetic anisotropy energy calculated seems wrong! Shekoufe Khosravi 2 506 2016/10/16 19:01 by T. Ozaki error on make TranMain with Ubuntu 14.04 LTS Diego 0 478 2016/10/05 07:00 by Diego error on make DosMain with Ubuntu 14.04 LTS Diego 0 463 2016/10/05 06:57 by Diego How Generate TranMain and DosMain package on OpenMX on Ubuntu 14.04 LTS? Diego Castillo V. 0 416 2016/10/04 03:27 by Diego Castillo V. NEGF Calculation Hanging Peter 2 427 2016/10/03 20:21 by Peter Installation Manual of OpenMX 3.7.6-1 on Linux (Ubuntu 14.04 LTS) Diego Castillo 0 805 2016/09/29 03:25 by Diego Castillo Installation Problem OpenMX 3.7 Diego Castillo 2 599 2016/09/29 02:59 by Diego Castillo Convergence Issue: Very High Value of Uele Nikhil 2 618 2016/09/22 13:40 by Nikhil installation error 3.8 pavan choudary 0 371 2016/09/20 16:58 by pavan choudary Installation 3.8 Krishna 2 501 2016/09/10 19:06 by Krishna Exchange coupling parameter program (jx) Joao Amaral 6 845 2016/09/06 16:58 by Hongkee Yoon Error points in Band Structure of SrVO3 Priya Dey 1 497 2016/09/04 21:05 by T. Ozaki MBJLDA Sehoon Oh 1 482 2016/09/02 12:06 by T. Ozaki Can openMX simulate few layer graphene John Chen 1 527 2016/08/30 18:15 by Artem Pulkin the question of bandgap and covalent bond John Chen 4 537 2016/08/30 17:18 by John Chen Question about setting up angles in non-collinear DFT Hung-Yu Yang 1 421 2016/08/30 16:30 by T. Ozaki scf band calculations for different number of layers Rohit 3 465 2016/08/29 14:39 by T. Ozaki openmx3.7 error zahra 1 514 2016/08/25 23:10 by Riemann openmx3.8 error zahra 0 459 2016/08/25 21:38 by zahra There is a rigid shift toward negative energy in the band structure of MoS2 monolayer Nadia Salami 1 540 2016/08/22 12:50 by T. Ozaki Release of OpenMX Viewer Ver. 1.0 T. Ozaki 0 595 2016/08/20 01:34 by T. Ozaki Projected band structure Riemann 6 922 2016/08/19 15:45 by Riemann Projected Bandstructure with Unfolding Method Riemann 6 807 2016/08/17 03:44 by Riemann Error in making DosMain saeid amjadian 0 437 2016/08/12 21:42 by saeid amjadian question regarding to plot up-spin and down-spin bands in noncollinear DFT calculations Nadia Salami 1 545 2016/08/12 18:36 by T. Ozaki

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