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From AdministratorTaisuke Ozaki050702005/01/09 05:33
by Taisuke Ozaki
Is it possible to control orbital occupancy?Pang0172018/02/11 16:39
by Pang
Convergence problem in scf using HubbardMohammad0272018/02/04 01:45
by Mohammad
System.Name.conductancesatoru tanibayashi0242018/02/03 14:40
by satoru tanibayashi
Where does the discontinuity of the applied electric sawtooth potential occur in the super cell?Xiangyang Peng32022018/02/02 10:45
by Santu Baidya
Spin texture in OpenMXSamuel Dechamps4682018/01/24 23:22
by Samuel Dechamps
Unable to do NEGF calculaton on the tutorialsPrashant 2612018/01/24 14:47
by Prashant
Convergence problem in magnetic slab calculationEike F. Schwier2682018/01/23 15:09
by Eike F. Schwier
Spin-orbit interaction and electron structure in NCDFTDaniil41752018/01/16 04:51
by Daniil
How to get overlap matrix at each k-pointShogo Nakamura22152017/12/21 13:47
by S. Nakamura
Work function calculations and the PAO cutoff radiusKonstantin Khromov7992017/12/16 23:39
by Naoya Yamaguchi
StudentAmirhossein Bayani51142017/12/15 13:14
by Yung-Ting Lee
A question about scf.KgridMosahhar11162017/12/14 10:34
by Chi-Cheng Lee
Question regarding Wannier calculationsHashmi51342017/12/14 10:28
by Chi-Cheng Lee
Hubbard U calculationReza11052017/12/14 10:12
by Chi-Cheng Lee
Spin direction in Wannier functionMHirayama1882017/12/04 15:18
by MHirayama
tunneling transport processBoshra0592017/12/04 15:00
by Boshra
Using adpack to include core-level Eike F. Schwier0482017/12/01 22:58
by Eike F. Schwier
Can the heat transfer rate of the model be calculated by the molecular dynamics calibrated by speedfxj0402017/12/01 16:12
by fxj
MD.Init.Velocityfengxiaojng0432017/11/29 16:26
by fengxiaojng
Convergence criterion for NCDFT-SOCEvgenia Kovaleva1752017/11/26 02:55
by Naoya Yamaguchi
K-vector unit in band structure plotMosahhar2702017/11/23 16:02
by Mosahhar
undefined reference to Riemann0552017/11/21 05:03
by Riemann
Gaussian cube files and periodicitylzotti2872017/11/20 23:23
by lzotti
Z2 invariant/Chern numberPeter11052017/11/16 16:46
by Hikaru Sawahata
NPA calculation errorReza0752017/11/07 23:56
by Reza
spin index for Kohn-Sham HamiltonianChen11262017/10/26 20:16
by Daniil
Problem in Geometry OptimizationReza21382017/10/26 19:48
by S. Nakamura
Is exchange parameter calculated from band energy Uele ?Min Yi01032017/10/19 05:34
by Min Yi
error message(NEGF calculation)Yukinori Sakamoto41482017/10/13 15:18
by Yukinori Sakamoto
error message()Yukinori Sakamoto11002017/10/12 16:53
by Yukinori Sakamoto
clustersdeniz11602017/09/30 11:59
by T. Ozaki
atomic coordinatesMojtaba11542017/09/28 17:32
by Yung Ting Lee
Augment data in scfoutPeter Koval11102017/09/23 09:28
by T. Ozaki
cell stress and atomic stressYukinori Sakamoto11712017/09/07 17:05
by T. Ozaki
MD step update and mixing weight; specification or problem?Asako Terasawa51732017/09/07 17:01
by T. Ozaki
How to get charge distribution for large supercell?G.Banach21612017/08/25 04:35
by G.Banach
how to keep spin directiontata21362017/08/22 11:15
by T. Ozaki
restarttata51382017/08/17 18:22
by tata
How to calculate binding energy of a core level in bulksChuan-Lu Yang11362017/08/17 13:23
by T. Ozaki
mpich & openmpitata21982017/08/03 17:40
by tata
exchange couplingtata11592017/08/01 22:48
by T. Ozaki
OpenFFT non-orthogonal boxPui-Wai (Leo) Ma11712017/08/01 22:46
by T. Ozaki
Convergence problem?Asako Terasawa53222017/08/01 18:07
by Asako Terasawa
External pseudopotentials and large structuresDaniil133442017/07/17 03:57
by Daniil
Dipole Moment CorrectionSomesh Bhattacharya11672017/07/15 00:11
by Christopher Latham
How to assign Hubbard U values to the two d basis orbitals of Fe atom (LDA+U)?Xiangyang Peng42512017/07/06 11:14
by Xiangyang Peng
about Charge doping ?Viet Hung Nguyen62782017/07/05 02:43
by Viet Hung Nguyen
unable to make VPS for C with adpack (segmentation fault) [CONFIRMED]Chris Latham102452017/07/03 01:16
by Daniil
Simulating point chargesDaniil21692017/06/27 22:57
by Daniil

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