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List of Threads Topics Author Replies Views Last Modified Memory & new version Jan Rusz 1 2184 2011/05/04 21:08 by T. Ozaki Dr.Sci Kuznetsov 1 1383 2011/05/04 20:22 by T. Ozaki hamiltonian matrix and overlap files xianghui 4 2459 2011/04/06 22:51 by xianghui Electric transport calculations: error Dr Haider Abbas 0 1575 2011/03/28 16:14 by Dr Haider Abbas New development of OpenMX Mauro Sgroi 2 1706 2011/03/10 04:29 by Mauro Sgroi Include external file Jan Sommer 0 1309 2011/03/04 00:47 by Jan Sommer Assigning initial charges to atoms in an input file Derek Stewart 1 1655 2011/03/03 11:07 by T.Ozaki Collection of Utilities/Tools to create input files Jan Sommer 0 1568 2011/03/02 23:58 by Jan Sommer A few questions about adpack 2.1 G. Faccin 1 2094 2011/02/01 22:06 by T.Ozaki tight binding parameter extraction J. Chang 2 2842 2011/01/13 02:07 by J. Chang Difference Charge Density Gabriel Greene 1 2401 2010/12/10 09:40 by T.Ozaki Re: Difference Charge density Gabriel Greene 0 1409 2010/12/10 00:14 by Gabriel Greene BFGS results change with number of processors Sarah Jones 1 1828 2010/12/02 23:20 by T.Ozaki Minor patch for bandgnu13.c H. Jeong 1 1900 2010/11/29 21:46 by T.Ozaki ESP Gabriel Greene 2 2028 2010/11/26 23:37 by Gabriel Greene Transmission calculations with non-collinear spin DFT Wendy 2 2211 2010/11/25 05:32 by Wendy Ghost state in Cu TM KB pseudopotential as a function of local component choice Milica 0 2384 2010/11/17 04:32 by Milica transport, # channels Gabriel Greene 0 1890 2010/10/30 21:01 by Gabriel Greene One-dimensional systems in OpenMX v3.4 Lyudmila Fomina 0 1464 2010/10/28 23:24 by Lyudmila Fomina Installing ADPACK on Mac Elon Weintraub 0 2155 2010/09/27 08:29 by Elon Weintraub The imprimation of TRAN_Poisson for the boundary condition Yukihiro Okuno 0 2142 2010/08/25 17:24 by Yukihiro Okuno Hellman Feynman Force in NEGF calculation Juilian Josef 0 1900 2010/08/18 23:04 by Juilian Josef SCF problem with the same periodic structure Dinh Loc Duong 0 3321 2010/07/21 10:44 by Dinh Loc Duong Transport with non collinear calculation J. Chang 0 1875 2010/06/28 04:14 by J. Chang Negative transmission coefficient values Priyamvada Jadaun 0 2259 2010/06/19 06:05 by Priyamvada Jadaun Is the Orbital Optimization variational with rispect to the Total Energy? Mauro 0 1933 2010/06/02 00:46 by Mauro Band gap of carbon nanotube is dependent of cell size Dinh Loc Duong 0 2513 2010/05/26 10:15 by Dinh Loc Duong How to properly calculate atoms? jlrch 0 1852 2010/05/20 04:21 by jlrch 61 atom Fe wire lead, achieving convergance Gabriel Greene 1 2242 2010/05/13 17:46 by JH Parq Can not get the output file,ie *.out but can get other output files like *.std,*.cif Dimpy 0 2039 2010/05/02 23:42 by Dimpy Interatomic forces at close distances Daniel 1 2132 2010/04/22 05:29 by Daniel A question about nanotube applications Honggyu Kim 0 3943 2010/04/08 20:12 by Honggyu Kim execution of oenmx in parallel environment (using mpirun) result in error failed to save rst file harish 0 2148 2010/04/08 09:39 by harish one problem when running the calculation yang 3 4734 2010/04/07 09:22 by yang TranMain not compiling Gabriel Greene 1 1203 2010/04/04 19:43 by azamat Can anyone tell me how to set the "Atoms.UnitVectors “? yang 0 2243 2010/03/31 17:53 by yang Density of states for a large semiconductor system miher 0 1986 2010/03/30 23:03 by miher Silver bulk modulus B.Martins 0 2712 2010/03/15 03:43 by B.Martins Vibration and Phonons Mauro Sgroi 0 2520 2010/02/24 22:45 by Mauro Sgroi On the calculation of the band offset in OpenMX Okuno 0 2485 2010/02/19 01:12 by Okuno Optimize shahryar zeynali 0 1898 2010/02/05 03:09 by shahryar zeynali Differing results from openmx -runtest for gcc and ifort J. J. Ramsey 4 7005 2010/02/03 15:52 by Kim, Minsung heat conductivity within NEGF? Denis 1 2186 2010/01/29 13:21 by T.Ozaki Compare the chemical potential of two system Dinh Loc Duong 1 4301 2010/01/29 13:18 by T.Ozaki kGrid shahryar zeynali 0 1781 2010/01/17 03:29 by shahryar zeynali input file shahryar zeynali 1 2069 2010/01/11 05:01 by shahryar zeynali Required jafar azamat 2 2202 2010/01/09 03:29 by shahryar zeynali Workstation is hung-up T.Igarashi 1 2419 2009/12/16 20:03 by mabeja Problem compile OPENMX3.5 Dinh Loc Duong 2 2351 2009/12/01 19:10 by Rainer Heintzmann Log Mesh of PAO Liao Chen 1 2430 2009/12/01 13:19 by Masayuki Toyoda

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