
List of Threads 

Topics 
Author 
Replies 
Views 
Last Modified 
 Semilocal 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 kpoints  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 MonkhorstPack 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 