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List of Threads Topics Author Replies Views Last Modified Semi-local PP Nikolai 0 433 2015/11/05 20:23 by Nikolai Sign of force difference between *.out and *.md sung mo Kang 0 471 2015/11/05 15:00 by sung mo Kang Is an output wave function Bloch? M. Yamada 3 676 2015/10/18 00:35 by M. Yamada NEGF convergence Artem Pulkin 0 551 2015/10/02 18:28 by Artem Pulkin View details for molecular dynamics Vasiliy St 0 421 2015/09/28 15:19 by Vasiliy St Difficult to get converge in spin polarized NEGF calculation Pang 0 549 2015/09/17 01:54 by Pang Crystal Relaxation under Pressure Khalid 0 543 2015/08/23 00:06 by Khalid Keep getting errors for NEGF calculation - Leads setting and warning of energy steps Kuan Zhou 2 752 2015/08/21 15:57 by Qurat Any way to specify the energy range of LCAO coefficient output? Seungjin Kang 1 594 2015/08/14 18:38 by Artem Pulkin number of bands and number of k-points khalid 2 649 2015/08/08 23:36 by Khalid NEGF in Graphene Khalid 2 812 2015/08/08 23:34 by Khalid LCAO coefficients Eike F. Schwier 6 4222 2015/08/07 12:41 by T. Ozaki Order N methods for NEGF calculation KZ 1 603 2015/08/06 11:28 by T. Ozaki Problem with NEB restart and with specifying path Mauro Sgroi 1 611 2015/08/06 10:40 by T. Ozaki Keep getting Segmentation fault for large NEGF calculations KZ 1 610 2015/08/06 10:36 by T. Ozaki Molecular dynamics for charged paricles of ionic electrolytes A. Chow 1 1879 2015/08/06 10:28 by T. Ozaki Geometry optimization using Krylov subspace method LK 1 579 2015/08/06 10:18 by T. Ozaki Bulk transport system Khalid 4 3682 2015/07/07 02:51 by Khalid Some questions about transport khalid 2 761 2015/06/24 17:05 by khalid O(N) Calculations for Cases with Spin Orbit Coupling KZ 5 2053 2015/06/24 10:33 by KZ *.sden.cube Riemann 2 626 2015/06/16 17:06 by Riemann Regarding error in results of NEGF calculation KZ 4 795 2015/06/14 13:32 by KZ TranMain boshra 1 874 2015/06/13 19:06 by Riemann Diagonal terms in overlap matrix not equalled to 1 KZ 10 714 2015/06/12 19:15 by Artem Pulkin PAV in Openmx? Giovanni 1 693 2015/06/09 23:32 by Artem Pulkin How to generate a mixed pseudopotential PR 3 3643 2015/06/09 17:32 by T. Ozaki Unfolding band structure Eike F. Schwier 2 989 2015/06/09 12:05 by Eike F. Schwier Charge density in .dden.cube Artem Pulkin 1 580 2015/06/08 15:04 by T. Ozaki Possible bug in restart file reading Aaron Thong 1 547 2015/06/04 18:11 by T. Ozaki Electrostatic Potential Giovanni 2 561 2015/05/26 21:33 by Giovanni problem of instalation youna 2 651 2015/05/24 06:36 by youna Exchange parameter Rakesh Kar 0 643 2015/04/29 21:37 by Rakesh Kar Band Dispersion Problem Khalid Ibne Masood 3 629 2015/04/25 22:45 by PR Question about PAO cut radii and size of unit cells in NEGF calculation kzhoulatte 10 1276 2015/04/14 04:31 by kzhoulatte restart file error on EvsLC calculation. Seungjin 2 739 2015/04/08 21:29 by Seungjin Confusion about the index in HS.fileout Hamiltonian kzhoulatte 7 663 2015/04/08 05:26 by kzhoulatte orbital coefficient ZT 3 648 2015/04/07 09:28 by T. Ozaki -Dnosse option and Krylov Lee, Sungjin 2 608 2015/04/06 20:22 by Lee, Sungjin real space hopping integral Riemann 1 725 2015/04/06 18:39 by T. Ozaki Exracting Tight binding parameters from MLWF calculation Riemann 0 3534 2015/04/05 03:57 by Riemann scf convergence issues in NEGF calculations Aaron Thong 6 1083 2015/03/31 21:48 by Artem Pulkin how to fix Unit cell angle Jai Prakash 1 614 2015/03/31 21:11 by Aaron Thong Notes on Compilation of OpenMX T. Ozaki 0 668 2015/03/31 11:49 by T. Ozaki For the K points setting using Monkhorst-Pack method, can I force the k points to include Gamma? Kuan Zhou 3 4166 2015/03/30 17:47 by Artem Pulkin For band calculation of MoS2, I found band edges are correct, but not for the higher bands. Kuan Zhou 4 1084 2015/03/30 05:03 by Kuan Zhou Optimization NOT converged when calculation wannier function huei chen 0 659 2015/03/26 17:28 by huei chen Turning off calculation of forces Felipe Jornada 1 569 2015/03/26 13:37 by T. Ozaki bandstructure problem Mosahar 11 776 2015/03/25 20:59 by Mosahar prallel installation Haider Abbas 1 586 2015/03/25 01:03 by sungwoojang PDOS for arbitrary orbital Seungjin 3 776 2015/03/16 18:01 by Seungjin

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