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List of Threads Topics Author Replies Views Last Modified variable cell relaxation in OpenMX Jess 1 1623 2011/11/18 18:43 by T.Ozaki How to calculate Bulk Modulus using this code Sajad Ahmad 4 1939 2011/11/16 20:34 by Sajad Ahmad convergence problems with OpenMX 3.6 Denis Music 13 7334 2011/11/16 14:42 by T.Ozaki Problem with Band structure Dimpy Sharma 4 1722 2011/11/15 02:52 by Dimpy Sharma OpenMX ver.3.6 compilation with -Dnompi N.Kolchenko 3 3212 2011/11/14 17:26 by T.Ozaki Definition of Orbitals in version 3.6 Hadi Arefi 1 1090 2011/11/14 17:19 by T.Ozaki patch3.6.1 to OpenMX Ver. 3.6 T.Ozaki 0 3084 2011/11/14 17:07 by T.Ozaki Postprocessing - "Analysis of ..." N.Kolchenko 2 1611 2011/11/13 02:26 by N.Kolchenko Ab initio determination of Hubbard parameter U Mauro Sgroi 2 1538 2011/11/12 05:48 by Mauro Sgroi Ghost orbital Hadi Arefi 1 2253 2011/11/11 22:21 by T.Ozaki New version of OpenMx Dimpy Sharma 1 1520 2011/11/11 22:16 by T.Ozaki PAO and VPS Rakesh Kar 1 1472 2011/11/11 22:09 by T.Ozaki The conventions for real spherical harmonics in OpenMX H. 3 2667 2011/11/11 21:55 by T.Ozaki Release of OpenMX Ver. 3.6 T.Ozaki 0 1177 2011/11/10 17:31 by T.Ozaki scf convergence problem j 2 2873 2011/11/03 07:46 by jhlee Better convergence for larger number of processors in case non-collinear calculations with SOC Johannes Voss 1 1516 2011/10/27 17:40 by N.Kolchenko Strange Mulliken Populations using new PAO in NEGF Sarah Jones 2 2484 2011/10/18 17:47 by Sarah Jones "oddity" with odd number of states N.Kolchenko 2 3416 2011/10/12 20:27 by N.Kolchenko EvsLC MD.Type? Reda BOUFATAH 1 1303 2011/10/12 17:02 by T.Ozaki Transport including spin-orbit interaction Ernesto O. Wrasse 1 1238 2011/10/10 02:26 by Jiwon ADPACK Ver. 2.2, Database 2011, and patch for OpenMX Ver. 3.5 T.Ozaki 5 2040 2011/10/01 07:02 by N.Kolchenko Segfaults during memory accesses in Band_DFT_Col.c Renato Miceli 11 6613 2011/10/01 00:45 by Renato Miceli Problem in Orbital optimisation Dimpy Sharma 1 1461 2011/09/29 21:01 by T.Ozaki about nanoscale cluster motif sanjeev singh 1 1643 2011/09/26 21:42 by N.Kolchenko AO and PAO Julio Aguiar 2 1566 2011/09/07 07:06 by Julio Aguiar bandgnu13.c compilation error sanjeev 1 1420 2011/09/07 00:54 by T.Ozaki problems in band dispersion wsajad 3 1528 2011/09/03 16:44 by Sajad Ahmad Array index out of bounds causes segfault in TRAN_Set_CentOverlap.c Renato Miceli 2 2414 2011/09/02 04:33 by Renato Miceli Inlen ComposerXE (ver. 12) : optimazation error A. M. Ito 1 3094 2011/08/30 15:08 by T.Ozaki The patch (Ver.3.5.2) of OpenMX Ver. 3.5 T.Ozaki 0 1208 2011/08/30 15:06 by T.Ozaki vps calculated by LDA wsajad 2 1288 2011/08/28 17:36 by wsajad Fermi level is not at the middle of the gap Dinh Loc Duong 4 8393 2011/08/26 17:43 by T.Ozaki Enquiry with Band structure Dimpy Sharma 1 1786 2011/08/26 17:28 by T.Ozaki Question about GGA+U rocdawn 2 2823 2011/08/23 15:10 by wsajad Atoms.UnitVectors.Unit wsajad 1 1469 2011/08/22 03:34 by mahyar constant magnetism Gabriel Greene 3 2278 2011/08/22 03:29 by mahyar slow convergence of small clusters sanjeev 2 1822 2011/08/11 03:15 by N.Kolchenko problem in band dispersion wsajad 0 1125 2011/08/08 21:06 by wsajad where to set gamma poin in the input file? wsajad 0 1176 2011/08/06 15:08 by wsajad Long directory path for argument DATA.PATH in the input file causes OpenMX to segfault Renato Miceli 1 1686 2011/08/05 01:47 by T.Ozaki Spherical Bessel Transform Julio Aguiar 1 1526 2011/08/02 00:14 by T.Ozaki out-put vizualisation sanjeev 1 1516 2011/07/30 00:42 by T.Ozaki Utotal is positive and high enough wsajad 1 1731 2011/07/30 00:37 by T.Ozaki Unexisting input file causes TranMain to segfault Renato Miceli 1 1338 2011/07/30 00:35 by T.Ozaki error in calculations of dos wsajad 5 2361 2011/07/25 15:10 by wsajad Use of symmetry in Openmx Mauro Sgroi 2 1820 2011/07/22 22:46 by Mauro Sgroi why Uele is zero in NEGF (step2)? arlonne 2 1253 2011/07/12 15:21 by arlonne whether we are calculating for bulk or nano wsajad 4 1777 2011/07/11 21:16 by T.Ozaki error in running wsajad 2 1399 2011/07/11 16:14 by wsajad Atoms.SpeciesAndCoordinates Julio Aguiar 1 1441 2011/07/06 00:46 by T.Ozaki

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