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List of Threads Topics Author Replies Views Last Modified A few questions about adpack 2.1 G. Faccin 1 2172 2011/02/01 22:06 by T.Ozaki tight binding parameter extraction J. Chang 2 2902 2011/01/13 02:07 by J. Chang Difference Charge Density Gabriel Greene 1 2462 2010/12/10 09:40 by T.Ozaki Re: Difference Charge density Gabriel Greene 0 1465 2010/12/10 00:14 by Gabriel Greene BFGS results change with number of processors Sarah Jones 1 1883 2010/12/02 23:20 by T.Ozaki Minor patch for bandgnu13.c H. Jeong 1 1960 2010/11/29 21:46 by T.Ozaki ESP Gabriel Greene 2 2115 2010/11/26 23:37 by Gabriel Greene Transmission calculations with non-collinear spin DFT Wendy 2 2266 2010/11/25 05:32 by Wendy Ghost state in Cu TM KB pseudopotential as a function of local component choice Milica 0 2451 2010/11/17 04:32 by Milica transport, # channels Gabriel Greene 0 1959 2010/10/30 21:01 by Gabriel Greene One-dimensional systems in OpenMX v3.4 Lyudmila Fomina 0 1519 2010/10/28 23:24 by Lyudmila Fomina Installing ADPACK on Mac Elon Weintraub 0 2233 2010/09/27 08:29 by Elon Weintraub The imprimation of TRAN_Poisson for the boundary condition Yukihiro Okuno 0 2196 2010/08/25 17:24 by Yukihiro Okuno Hellman Feynman Force in NEGF calculation Juilian Josef 0 1960 2010/08/18 23:04 by Juilian Josef SCF problem with the same periodic structure Dinh Loc Duong 0 3387 2010/07/21 10:44 by Dinh Loc Duong Transport with non collinear calculation J. Chang 0 1939 2010/06/28 04:14 by J. Chang Negative transmission coefficient values Priyamvada Jadaun 0 2319 2010/06/19 06:05 by Priyamvada Jadaun Is the Orbital Optimization variational with rispect to the Total Energy? Mauro 0 1987 2010/06/02 00:46 by Mauro Band gap of carbon nanotube is dependent of cell size Dinh Loc Duong 0 2576 2010/05/26 10:15 by Dinh Loc Duong How to properly calculate atoms? jlrch 0 1911 2010/05/20 04:21 by jlrch 61 atom Fe wire lead, achieving convergance Gabriel Greene 1 2304 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 2098 2010/05/02 23:42 by Dimpy Interatomic forces at close distances Daniel 1 2194 2010/04/22 05:29 by Daniel A question about nanotube applications Honggyu Kim 0 4005 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 2201 2010/04/08 09:39 by harish one problem when running the calculation yang 3 4839 2010/04/07 09:22 by yang TranMain not compiling Gabriel Greene 1 1272 2010/04/04 19:43 by azamat Can anyone tell me how to set the "Atoms.UnitVectors “? yang 0 2298 2010/03/31 17:53 by yang Density of states for a large semiconductor system miher 0 2043 2010/03/30 23:03 by miher Silver bulk modulus B.Martins 0 2775 2010/03/15 03:43 by B.Martins Vibration and Phonons Mauro Sgroi 0 2586 2010/02/24 22:45 by Mauro Sgroi On the calculation of the band offset in OpenMX Okuno 0 2545 2010/02/19 01:12 by Okuno Optimize shahryar zeynali 0 1953 2010/02/05 03:09 by shahryar zeynali Differing results from openmx -runtest for gcc and ifort J. J. Ramsey 4 7090 2010/02/03 15:52 by Kim, Minsung heat conductivity within NEGF? Denis 1 2258 2010/01/29 13:21 by T.Ozaki Compare the chemical potential of two system Dinh Loc Duong 1 4377 2010/01/29 13:18 by T.Ozaki kGrid shahryar zeynali 0 1846 2010/01/17 03:29 by shahryar zeynali input file shahryar zeynali 1 2133 2010/01/11 05:01 by shahryar zeynali Required jafar azamat 2 2254 2010/01/09 03:29 by shahryar zeynali Workstation is hung-up T.Igarashi 1 2489 2009/12/16 20:03 by mabeja Problem compile OPENMX3.5 Dinh Loc Duong 2 2410 2009/12/01 19:10 by Rainer Heintzmann Log Mesh of PAO Liao Chen 1 2489 2009/12/01 13:19 by Masayuki Toyoda Dr R K Pandey 2 2153 2009/11/07 04:13 by shahryar Isotope effect Dinh Loc Duong 2 1930 2009/11/05 17:37 by jafar azamat Required jafar azamat 0 1851 2009/11/01 20:09 by jafar azamat The effective potential Yen-Hsun Su 1 2058 2009/10/29 22:54 by T.Ozaki A compilation problem of OpenMx 3.4.4 in Centos5.3 wangdb 8 7711 2009/09/01 02:38 by Phil unit cell optimization Philip 0 2270 2009/07/21 06:20 by Philip Low memory utility rate kuofeng 0 2416 2009/06/18 18:43 by kuofeng Cube file for each time step Spelnikov Dmitry 0 2349 2009/06/10 19:43 by Spelnikov Dmitry

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