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Topics Author Replies Views Last Modified
System.Name.conductancesatoru tanibayashi13972018/03/02 14:40
by T. Ozaki
Convergence problem in scf using HubbardMohammad15532018/02/23 18:45
by T. Ozaki
Is it possible to control orbital occupancy?Pang13972018/02/23 18:37
by T. Ozaki
Spin texture in OpenMXSamuel Dechamps48902018/01/24 23:22
by Samuel Dechamps
Unable to do NEGF calculaton on the tutorialsPrashant 27032018/01/24 14:47
by Prashant
How to get overlap matrix at each k-pointShogo Nakamura28682017/12/21 13:47
by S. Nakamura
Work function calculations and the PAO cutoff radiusKonstantin Khromov78012017/12/16 23:39
by Naoya Yamaguchi
StudentAmirhossein Bayani56742017/12/15 13:14
by Yung-Ting Lee
A question about scf.KgridMosahhar15362017/12/14 10:34
by Chi-Cheng Lee
Question regarding Wannier calculationsHashmi57802017/12/14 10:28
by Chi-Cheng Lee
Hubbard U calculationReza15812017/12/14 10:12
by Chi-Cheng Lee
Spin direction in Wannier functionMHirayama15152017/12/04 15:18
by MHirayama
Can the heat transfer rate of the model be calculated by the molecular dynamics calibrated by speedfxj04052017/12/01 16:12
by fxj
MD.Init.Velocityfengxiaojng03992017/11/29 16:26
by fengxiaojng
Convergence criterion for NCDFT-SOCEvgenia Kovaleva15092017/11/26 02:55
by Naoya Yamaguchi
K-vector unit in band structure plotMosahhar24082017/11/23 16:02
by Mosahhar
Gaussian cube files and periodicitylzotti24992017/11/20 23:23
by lzotti
Z2 invariant/Chern numberPeter17002017/11/16 16:46
by Hikaru Sawahata
spin index for Kohn-Sham HamiltonianChen14952017/10/26 20:16
by Daniil
error message()Yukinori Sakamoto15412017/10/12 16:53
by Yukinori Sakamoto
clustersdeniz15502017/09/30 11:59
by T. Ozaki
atomic coordinatesMojtaba17202017/09/28 17:32
by Yung Ting Lee
Augment data in scfoutPeter Koval14782017/09/23 09:28
by T. Ozaki
cell stress and atomic stressYukinori Sakamoto15742017/09/07 17:05
by T. Ozaki
MD step update and mixing weight; specification or problem?Asako Terasawa55812017/09/07 17:01
by T. Ozaki
How to get charge distribution for large supercell?G.Banach25332017/08/25 04:35
by G.Banach
how to keep spin directiontata25392017/08/22 11:15
by T. Ozaki
restarttata55282017/08/17 18:22
by tata
How to calculate binding energy of a core level in bulksChuan-Lu Yang14862017/08/17 13:23
by T. Ozaki
mpich & openmpitata27702017/08/03 17:40
by tata
exchange couplingtata15712017/08/01 22:48
by T. Ozaki
OpenFFT non-orthogonal boxPui-Wai (Leo) Ma14732017/08/01 22:46
by T. Ozaki
Convergence problem?Asako Terasawa510542017/08/01 18:07
by Asako Terasawa
External pseudopotentials and large structuresDaniil139142017/07/17 03:57
by Daniil
Dipole Moment CorrectionSomesh Bhattacharya16062017/07/15 00:11
by Christopher Latham
How to assign Hubbard U values to the two d basis orbitals of Fe atom (LDA+U)?Xiangyang Peng49382017/07/06 11:14
by Xiangyang Peng
about Charge doping ?Viet Hung Nguyen67742017/07/05 02:43
by Viet Hung Nguyen
unable to make VPS for C with adpack (segmentation fault) [CONFIRMED]Chris Latham108192017/07/03 01:16
by Daniil
Simulating point chargesDaniil25712017/06/27 22:57
by Daniil
Density matrices for NC DFTDaniil77172017/06/27 22:40
by Daniil
Dft-negfJeffri17442017/06/27 14:27
by T. Ozaki
STM imagesDaniel Souza14862017/06/27 14:08
by T. Ozaki
Re: electron g factor [SOLVED]Chris Latham27682017/06/24 22:26
by Chris Latham
band vs. cluster methodstata26252017/06/24 21:51
by tata
ELPA OpenMP/MPIPui-Wai (Leo) Ma15392017/06/24 17:22
by T. Ozaki
What is the local y-axis in Wannier calculationsP15512017/06/24 17:05
by T. Ozaki
Electronic entropy appears to be missingChris Latham25542017/06/19 04:35
by Chris Latham
The variable cell optimization of Bi2Te3huiyuan geng78762017/06/18 20:38
by Chris Latham
cluster & band calculationstata37422017/06/18 18:41
by tata
negfAsad66562017/06/08 06:22
by Reza

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