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List of Threads Topics Author Replies Views Last Modified Error when single atom system, scf.EigenvalueSolver is Band A. M. Ito 1 4454 2012/01/21 04:15 by A. M. Ito Errors after building OpenMX, illegal value info=-3 in dstevx_ Grigory Shamov 1 1524 2012/01/19 03:05 by Grigory Shamov how to calculate and plot Projected Bulk Band Structure Zhe 0 2457 2012/01/16 19:12 by Zhe A question about the momentum matrix elements calculation Hung-Lung Huang 3 6507 2012/01/04 18:31 by Sajad Ahmad ask for VPS and PAO of Ce and Ir chen 0 1274 2012/01/04 06:37 by chen optimization of the volume Sajad Ahmad 0 1301 2012/01/02 20:52 by Sajad Ahmad problen in make ali 1 1844 2011/12/30 02:57 by Reda BOUFATAH [openmx 3.6] DFT_DATA_PATH is undeclared in check_lead.c Reda Boufatah 0 1093 2011/12/18 04:06 by Reda Boufatah Format for "MD.Fixed.XYZ" in openmx3.5 Zhe 1 1441 2011/12/17 19:45 by T.Ozaki how to set CC and LIB to compile openmx 3.6? Sajad Ahmad 0 1264 2011/11/21 19:01 by Sajad Ahmad how to create a nano system input file? ajaz 0 1228 2011/11/19 15:05 by ajaz openmx3.4 installation problem Daniel 3 2380 2011/11/19 12:32 by Dr. Amar Bahadur variable cell relaxation in OpenMX Jess 1 1645 2011/11/18 18:43 by T.Ozaki How to calculate Bulk Modulus using this code Sajad Ahmad 4 1962 2011/11/16 20:34 by Sajad Ahmad convergence problems with OpenMX 3.6 Denis Music 13 7376 2011/11/16 14:42 by T.Ozaki Problem with Band structure Dimpy Sharma 4 1743 2011/11/15 02:52 by Dimpy Sharma OpenMX ver.3.6 compilation with -Dnompi N.Kolchenko 3 3238 2011/11/14 17:26 by T.Ozaki Definition of Orbitals in version 3.6 Hadi Arefi 1 1116 2011/11/14 17:19 by T.Ozaki patch3.6.1 to OpenMX Ver. 3.6 T.Ozaki 0 3108 2011/11/14 17:07 by T.Ozaki Postprocessing - "Analysis of ..." N.Kolchenko 2 1642 2011/11/13 02:26 by N.Kolchenko Ab initio determination of Hubbard parameter U Mauro Sgroi 2 1566 2011/11/12 05:48 by Mauro Sgroi Ghost orbital Hadi Arefi 1 2286 2011/11/11 22:21 by T.Ozaki New version of OpenMx Dimpy Sharma 1 1545 2011/11/11 22:16 by T.Ozaki PAO and VPS Rakesh Kar 1 1496 2011/11/11 22:09 by T.Ozaki The conventions for real spherical harmonics in OpenMX H. 3 2694 2011/11/11 21:55 by T.Ozaki Release of OpenMX Ver. 3.6 T.Ozaki 0 1200 2011/11/10 17:31 by T.Ozaki scf convergence problem j 2 2903 2011/11/03 07:46 by jhlee Better convergence for larger number of processors in case non-collinear calculations with SOC Johannes Voss 1 1541 2011/10/27 17:40 by N.Kolchenko Strange Mulliken Populations using new PAO in NEGF Sarah Jones 2 2514 2011/10/18 17:47 by Sarah Jones "oddity" with odd number of states N.Kolchenko 2 3444 2011/10/12 20:27 by N.Kolchenko EvsLC MD.Type? Reda BOUFATAH 1 1330 2011/10/12 17:02 by T.Ozaki Transport including spin-orbit interaction Ernesto O. Wrasse 1 1259 2011/10/10 02:26 by Jiwon ADPACK Ver. 2.2, Database 2011, and patch for OpenMX Ver. 3.5 T.Ozaki 5 2066 2011/10/01 07:02 by N.Kolchenko Segfaults during memory accesses in Band_DFT_Col.c Renato Miceli 11 6664 2011/10/01 00:45 by Renato Miceli Problem in Orbital optimisation Dimpy Sharma 1 1483 2011/09/29 21:01 by T.Ozaki about nanoscale cluster motif sanjeev singh 1 1663 2011/09/26 21:42 by N.Kolchenko AO and PAO Julio Aguiar 2 1588 2011/09/07 07:06 by Julio Aguiar bandgnu13.c compilation error sanjeev 1 1447 2011/09/07 00:54 by T.Ozaki problems in band dispersion wsajad 3 1561 2011/09/03 16:44 by Sajad Ahmad Array index out of bounds causes segfault in TRAN_Set_CentOverlap.c Renato Miceli 2 2442 2011/09/02 04:33 by Renato Miceli Inlen ComposerXE (ver. 12) : optimazation error A. M. Ito 1 3121 2011/08/30 15:08 by T.Ozaki The patch (Ver.3.5.2) of OpenMX Ver. 3.5 T.Ozaki 0 1230 2011/08/30 15:06 by T.Ozaki vps calculated by LDA wsajad 2 1313 2011/08/28 17:36 by wsajad Fermi level is not at the middle of the gap Dinh Loc Duong 4 8435 2011/08/26 17:43 by T.Ozaki Enquiry with Band structure Dimpy Sharma 1 1808 2011/08/26 17:28 by T.Ozaki Question about GGA+U rocdawn 2 2860 2011/08/23 15:10 by wsajad Atoms.UnitVectors.Unit wsajad 1 1492 2011/08/22 03:34 by mahyar constant magnetism Gabriel Greene 3 2308 2011/08/22 03:29 by mahyar slow convergence of small clusters sanjeev 2 1851 2011/08/11 03:15 by N.Kolchenko problem in band dispersion wsajad 0 1147 2011/08/08 21:06 by wsajad

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