
List of Threads 

Topics 
Author 
Replies 
Views 
Last Modified 
 Semilocal PP  Nikolai  0  625  2015/11/05 20:23 by Nikolai 
 Sign of force difference between *.out and *.md  sung mo Kang  0  704  2015/11/05 15:00 by sung mo Kang 
 Is an output wave function Bloch?  M. Yamada  3  884  2015/10/18 00:35 by M. Yamada 
 NEGF convergence  Artem Pulkin  0  764  2015/10/02 18:28 by Artem Pulkin 
 View details for molecular dynamics  Vasiliy St  0  605  2015/09/28 15:19 by Vasiliy St 
 Difficult to get converge in spin polarized NEGF calculation  Pang  0  754  2015/09/17 01:54 by Pang 
 Crystal Relaxation under Pressure  Khalid  0  761  2015/08/23 00:06 by Khalid 
 Keep getting errors for NEGF calculation  Leads setting and warning of energy steps  Kuan Zhou  2  1043  2015/08/21 15:57 by Qurat 
 Any way to specify the energy range of LCAO coefficient output?  Seungjin Kang  1  761  2015/08/14 18:38 by Artem Pulkin 
 number of bands and number of kpoints  khalid  2  832  2015/08/08 23:36 by Khalid 
 NEGF in Graphene  Khalid  2  1002  2015/08/08 23:34 by Khalid 
 LCAO coefficients  Eike F. Schwier  6  4766  2015/08/07 12:41 by T. Ozaki 
 Order N methods for NEGF calculation  KZ  1  810  2015/08/06 11:28 by T. Ozaki 
 Problem with NEB restart and with specifying path  Mauro Sgroi  1  872  2015/08/06 10:40 by T. Ozaki 
 Keep getting Segmentation fault for large NEGF calculations  KZ  1  792  2015/08/06 10:36 by T. Ozaki 
 Molecular dynamics for charged paricles of ionic electrolytes  A. Chow  1  2077  2015/08/06 10:28 by T. Ozaki 
 Geometry optimization using Krylov subspace method  LK  1  741  2015/08/06 10:18 by T. Ozaki 
 Bulk transport system  Khalid  4  4009  2015/07/07 02:51 by Khalid 
 Some questions about transport  khalid  2  998  2015/06/24 17:05 by khalid 
 O(N) Calculations for Cases with Spin Orbit Coupling  KZ  5  2524  2015/06/24 10:33 by KZ 
 *.sden.cube  Riemann  2  822  2015/06/16 17:06 by Riemann 
 Regarding error in results of NEGF calculation  KZ  4  1042  2015/06/14 13:32 by KZ 
 TranMain  boshra  1  1904  2015/06/13 19:06 by Riemann 
 Diagonal terms in overlap matrix not equalled to 1  KZ  10  1039  2015/06/12 19:15 by Artem Pulkin 
 PAV in Openmx?  Giovanni  1  977  2015/06/09 23:32 by Artem Pulkin 
 How to generate a mixed pseudopotential  PR  3  4120  2015/06/09 17:32 by T. Ozaki 
 Unfolding band structure  Eike F. Schwier  2  1203  2015/06/09 12:05 by Eike F. Schwier 
 Charge density in .dden.cube  Artem Pulkin  1  771  2015/06/08 15:04 by T. Ozaki 
 Possible bug in restart file reading  Aaron Thong  1  698  2015/06/04 18:11 by T. Ozaki 
 Electrostatic Potential  Giovanni  2  743  2015/05/26 21:33 by Giovanni 
 problem of instalation  youna  2  949  2015/05/24 06:36 by youna 
 Exchange parameter  Rakesh Kar  0  815  2015/04/29 21:37 by Rakesh Kar 
 Band Dispersion Problem  Khalid Ibne Masood  3  829  2015/04/25 22:45 by PR 
 Question about PAO cut radii and size of unit cells in NEGF calculation  kzhoulatte  10  1634  2015/04/14 04:31 by kzhoulatte 
 restart file error on EvsLC calculation.  Seungjin  2  1043  2015/04/08 21:29 by Seungjin 
 Confusion about the index in HS.fileout Hamiltonian  kzhoulatte  7  926  2015/04/08 05:26 by kzhoulatte 
 orbital coefficient  ZT  3  812  2015/04/07 09:28 by T. Ozaki 
 Dnosse option and Krylov  Lee, Sungjin  2  753  2015/04/06 20:22 by Lee, Sungjin 
 real space hopping integral  Riemann  1  951  2015/04/06 18:39 by T. Ozaki 
 Exracting Tight binding parameters from MLWF calculation  Riemann  0  3906  2015/04/05 03:57 by Riemann 
 scf convergence issues in NEGF calculations  Aaron Thong  6  1363  2015/03/31 21:48 by Artem Pulkin 
 how to fix Unit cell angle  Jai Prakash  1  797  2015/03/31 21:11 by Aaron Thong 
 Notes on Compilation of OpenMX  T. Ozaki  0  843  2015/03/31 11:49 by T. Ozaki 
 For the K points setting using MonkhorstPack method, can I force the k points to include Gamma?  Kuan Zhou  3  5154  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  1375  2015/03/30 05:03 by Kuan Zhou 
 Optimization NOT converged when calculation wannier function  huei chen  0  975  2015/03/26 17:28 by huei chen 
 Turning off calculation of forces  Felipe Jornada  1  748  2015/03/26 13:37 by T. Ozaki 
 bandstructure problem  Mosahar  11  1051  2015/03/25 20:59 by Mosahar 
 prallel installation  Haider Abbas  1  769  2015/03/25 01:03 by sungwoojang 
 PDOS for arbitrary orbital  Seungjin  3  1086  2015/03/16 18:01 by Seungjin 