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Topics Author Replies Views Last Modified
System.Name.conductancesatoru tanibayashi17982018/03/02 14:40
by T. Ozaki
Convergence problem in scf using HubbardMohammad19752018/02/23 18:45
by T. Ozaki
Is it possible to control orbital occupancy?Pang18122018/02/23 18:37
by T. Ozaki
Spin texture in OpenMXSamuel Dechamps414572018/01/24 23:22
by Samuel Dechamps
Unable to do NEGF calculaton on the tutorialsPrashant 211662018/01/24 14:47
by Prashant
How to get overlap matrix at each k-pointShogo Nakamura218772017/12/21 13:47
by S. Nakamura
Work function calculations and the PAO cutoff radiusKonstantin Khromov714372017/12/16 23:39
by Naoya Yamaguchi
StudentAmirhossein Bayani511672017/12/15 13:14
by Yung-Ting Lee
A question about scf.KgridMosahhar19302017/12/14 10:34
by Chi-Cheng Lee
Question regarding Wannier calculationsHashmi514312017/12/14 10:28
by Chi-Cheng Lee
Hubbard U calculationReza19932017/12/14 10:12
by Chi-Cheng Lee
Spin direction in Wannier functionMHirayama19632017/12/04 15:18
by MHirayama
Can the heat transfer rate of the model be calculated by the molecular dynamics calibrated by speedfxj08052017/12/01 16:12
by fxj
MD.Init.Velocityfengxiaojng07992017/11/29 16:26
by fengxiaojng
Convergence criterion for NCDFT-SOCEvgenia Kovaleva19312017/11/26 02:55
by Naoya Yamaguchi
K-vector unit in band structure plotMosahhar28412017/11/23 16:02
by Mosahhar
Gaussian cube files and periodicitylzotti29752017/11/20 23:23
by lzotti
Z2 invariant/Chern numberPeter111952017/11/16 16:46
by Hikaru Sawahata
spin index for Kohn-Sham HamiltonianChen19192017/10/26 20:16
by Daniil
error message()Yukinori Sakamoto110062017/10/12 16:53
by Yukinori Sakamoto
clustersdeniz19322017/09/30 11:59
by T. Ozaki
atomic coordinatesMojtaba112452017/09/28 17:32
by Yung Ting Lee
Augment data in scfoutPeter Koval19182017/09/23 09:28
by T. Ozaki
cell stress and atomic stressYukinori Sakamoto19692017/09/07 17:05
by T. Ozaki
MD step update and mixing weight; specification or problem?Asako Terasawa510532017/09/07 17:01
by T. Ozaki
How to get charge distribution for large supercell?G.Banach29402017/08/25 04:35
by G.Banach
how to keep spin directiontata29702017/08/22 11:15
by T. Ozaki
restarttata59432017/08/17 18:22
by tata
How to calculate binding energy of a core level in bulksChuan-Lu Yang18662017/08/17 13:23
by T. Ozaki
mpich & openmpitata213842017/08/03 17:40
by tata
exchange couplingtata110632017/08/01 22:48
by T. Ozaki
OpenFFT non-orthogonal boxPui-Wai (Leo) Ma18892017/08/01 22:46
by T. Ozaki
Convergence problem?Asako Terasawa519362017/08/01 18:07
by Asako Terasawa
External pseudopotentials and large structuresDaniil1315022017/07/17 03:57
by Daniil
Dipole Moment CorrectionSomesh Bhattacharya110852017/07/15 00:11
by Christopher Latham
How to assign Hubbard U values to the two d basis orbitals of Fe atom (LDA+U)?Xiangyang Peng418662017/07/06 11:14
by Xiangyang Peng
about Charge doping ?Viet Hung Nguyen613132017/07/05 02:43
by Viet Hung Nguyen
unable to make VPS for C with adpack (segmentation fault) [CONFIRMED]Chris Latham1015452017/07/03 01:16
by Daniil
Simulating point chargesDaniil210272017/06/27 22:57
by Daniil
Density matrices for NC DFTDaniil713022017/06/27 22:40
by Daniil
Dft-negfJeffri111162017/06/27 14:27
by T. Ozaki
STM imagesDaniel Souza18812017/06/27 14:08
by T. Ozaki
Re: electron g factor [SOLVED]Chris Latham213852017/06/24 22:26
by Chris Latham
band vs. cluster methodstata210792017/06/24 21:51
by tata
ELPA OpenMP/MPIPui-Wai (Leo) Ma19942017/06/24 17:22
by T. Ozaki
What is the local y-axis in Wannier calculationsP19942017/06/24 17:05
by T. Ozaki
Electronic entropy appears to be missingChris Latham210562017/06/19 04:35
by Chris Latham
The variable cell optimization of Bi2Te3huiyuan geng715092017/06/18 20:38
by Chris Latham
cluster & band calculationstata313212017/06/18 18:41
by tata
negfAsad610922017/06/08 06:22
by Reza

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