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List of Threads Topics Author Replies Views Last Modified Definition of Orbitals in version 3.6 Hadi Arefi 1 1065 2011/11/14 17:19 by T.Ozaki patch3.6.1 to OpenMX Ver. 3.6 T.Ozaki 0 3069 2011/11/14 17:07 by T.Ozaki Postprocessing - "Analysis of ..." N.Kolchenko 2 1593 2011/11/13 02:26 by N.Kolchenko Ab initio determination of Hubbard parameter U Mauro Sgroi 2 1515 2011/11/12 05:48 by Mauro Sgroi Ghost orbital Hadi Arefi 1 2228 2011/11/11 22:21 by T.Ozaki New version of OpenMx Dimpy Sharma 1 1500 2011/11/11 22:16 by T.Ozaki PAO and VPS Rakesh Kar 1 1452 2011/11/11 22:09 by T.Ozaki The conventions for real spherical harmonics in OpenMX H. 3 2636 2011/11/11 21:55 by T.Ozaki Release of OpenMX Ver. 3.6 T.Ozaki 0 1158 2011/11/10 17:31 by T.Ozaki scf convergence problem j 2 2851 2011/11/03 07:46 by jhlee Better convergence for larger number of processors in case non-collinear calculations with SOC Johannes Voss 1 1496 2011/10/27 17:40 by N.Kolchenko Strange Mulliken Populations using new PAO in NEGF Sarah Jones 2 2467 2011/10/18 17:47 by Sarah Jones "oddity" with odd number of states N.Kolchenko 2 3393 2011/10/12 20:27 by N.Kolchenko EvsLC MD.Type? Reda BOUFATAH 1 1285 2011/10/12 17:02 by T.Ozaki Transport including spin-orbit interaction Ernesto O. Wrasse 1 1223 2011/10/10 02:26 by Jiwon ADPACK Ver. 2.2, Database 2011, and patch for OpenMX Ver. 3.5 T.Ozaki 5 2019 2011/10/01 07:02 by N.Kolchenko Segfaults during memory accesses in Band_DFT_Col.c Renato Miceli 11 6574 2011/10/01 00:45 by Renato Miceli Problem in Orbital optimisation Dimpy Sharma 1 1444 2011/09/29 21:01 by T.Ozaki about nanoscale cluster motif sanjeev singh 1 1623 2011/09/26 21:42 by N.Kolchenko AO and PAO Julio Aguiar 2 1550 2011/09/07 07:06 by Julio Aguiar bandgnu13.c compilation error sanjeev 1 1399 2011/09/07 00:54 by T.Ozaki problems in band dispersion wsajad 3 1505 2011/09/03 16:44 by Sajad Ahmad Array index out of bounds causes segfault in TRAN_Set_CentOverlap.c Renato Miceli 2 2386 2011/09/02 04:33 by Renato Miceli Inlen ComposerXE (ver. 12) : optimazation error A. M. Ito 1 3072 2011/08/30 15:08 by T.Ozaki The patch (Ver.3.5.2) of OpenMX Ver. 3.5 T.Ozaki 0 1190 2011/08/30 15:06 by T.Ozaki vps calculated by LDA wsajad 2 1270 2011/08/28 17:36 by wsajad Fermi level is not at the middle of the gap Dinh Loc Duong 4 8358 2011/08/26 17:43 by T.Ozaki Enquiry with Band structure Dimpy Sharma 1 1769 2011/08/26 17:28 by T.Ozaki Question about GGA+U rocdawn 2 2802 2011/08/23 15:10 by wsajad Atoms.UnitVectors.Unit wsajad 1 1451 2011/08/22 03:34 by mahyar constant magnetism Gabriel Greene 3 2261 2011/08/22 03:29 by mahyar slow convergence of small clusters sanjeev 2 1800 2011/08/11 03:15 by N.Kolchenko problem in band dispersion wsajad 0 1108 2011/08/08 21:06 by wsajad where to set gamma poin in the input file? wsajad 0 1159 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 1658 2011/08/05 01:47 by T.Ozaki Spherical Bessel Transform Julio Aguiar 1 1513 2011/08/02 00:14 by T.Ozaki out-put vizualisation sanjeev 1 1497 2011/07/30 00:42 by T.Ozaki Utotal is positive and high enough wsajad 1 1705 2011/07/30 00:37 by T.Ozaki Unexisting input file causes TranMain to segfault Renato Miceli 1 1321 2011/07/30 00:35 by T.Ozaki error in calculations of dos wsajad 5 2334 2011/07/25 15:10 by wsajad Use of symmetry in Openmx Mauro Sgroi 2 1801 2011/07/22 22:46 by Mauro Sgroi why Uele is zero in NEGF (step2)? arlonne 2 1234 2011/07/12 15:21 by arlonne whether we are calculating for bulk or nano wsajad 4 1760 2011/07/11 21:16 by T.Ozaki error in running wsajad 2 1383 2011/07/11 16:14 by wsajad Atoms.SpeciesAndCoordinates Julio Aguiar 1 1424 2011/07/06 00:46 by T.Ozaki input file for the sfc calculations of PbMnTe & CdMnTe idris 2 1276 2011/06/30 16:47 by idri Geometry optimization and restart files in parallel (on many nodes) Mauro Sgroi 7 3253 2011/06/21 19:25 by Mauro Sgroi GPU Denis Music 1 1484 2011/06/09 01:01 by T.Ozaki DOS calculation by OpenMx Sheelan SC 9 3938 2011/06/08 19:35 by Sheelan SC DOS and NEGF Alejandro Leon 2 2058 2011/06/01 15:29 by Sheelan SC

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