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Topics Author Replies Views Last Modified
Spin texture in OpenMXSamuel Dechamps415362018/01/24 23:22
by Samuel Dechamps
Unable to do NEGF calculaton on the tutorialsPrashant 212322018/01/24 14:47
by Prashant
How to get overlap matrix at each k-pointShogo Nakamura219732017/12/21 13:47
by S. Nakamura
Work function calculations and the PAO cutoff radiusKonstantin Khromov715412017/12/16 23:39
by Naoya Yamaguchi
StudentAmirhossein Bayani512322017/12/15 13:14
by Yung-Ting Lee
A question about scf.KgridMosahhar19982017/12/14 10:34
by Chi-Cheng Lee
Question regarding Wannier calculationsHashmi515332017/12/14 10:28
by Chi-Cheng Lee
Hubbard U calculationReza110582017/12/14 10:12
by Chi-Cheng Lee
Spin direction in Wannier functionMHirayama110562017/12/04 15:18
by MHirayama
Can the heat transfer rate of the model be calculated by the molecular dynamics calibrated by speedfxj08662017/12/01 16:12
by fxj
MD.Init.Velocityfengxiaojng08532017/11/29 16:26
by fengxiaojng
Convergence criterion for NCDFT-SOCEvgenia Kovaleva110282017/11/26 02:55
by Naoya Yamaguchi
K-vector unit in band structure plotMosahhar28982017/11/23 16:02
by Mosahhar
Gaussian cube files and periodicitylzotti210512017/11/20 23:23
by lzotti
Z2 invariant/Chern numberPeter112772017/11/16 16:46
by Hikaru Sawahata
spin index for Kohn-Sham HamiltonianChen19872017/10/26 20:16
by Daniil
error message()Yukinori Sakamoto110742017/10/12 16:53
by Yukinori Sakamoto
clustersdeniz110022017/09/30 11:59
by T. Ozaki
atomic coordinatesMojtaba113372017/09/28 17:32
by Yung Ting Lee
Augment data in scfoutPeter Koval110012017/09/23 09:28
by T. Ozaki
cell stress and atomic stressYukinori Sakamoto110482017/09/07 17:05
by T. Ozaki
MD step update and mixing weight; specification or problem?Asako Terasawa511322017/09/07 17:01
by T. Ozaki
How to get charge distribution for large supercell?G.Banach210012017/08/25 04:35
by G.Banach
how to keep spin directiontata210372017/08/22 11:15
by T. Ozaki
restarttata510042017/08/17 18:22
by tata
How to calculate binding energy of a core level in bulksChuan-Lu Yang19232017/08/17 13:23
by T. Ozaki
mpich & openmpitata214632017/08/03 17:40
by tata
exchange couplingtata111662017/08/01 22:48
by T. Ozaki
OpenFFT non-orthogonal boxPui-Wai (Leo) Ma19492017/08/01 22:46
by T. Ozaki
Convergence problem?Asako Terasawa520252017/08/01 18:07
by Asako Terasawa
External pseudopotentials and large structuresDaniil1315872017/07/17 03:57
by Daniil
Dipole Moment CorrectionSomesh Bhattacharya111752017/07/15 00:11
by Christopher Latham
How to assign Hubbard U values to the two d basis orbitals of Fe atom (LDA+U)?Xiangyang Peng419982017/07/06 11:14
by Xiangyang Peng
about Charge doping ?Viet Hung Nguyen614142017/07/05 02:43
by Viet Hung Nguyen
unable to make VPS for C with adpack (segmentation fault) [CONFIRMED]Chris Latham1016762017/07/03 01:16
by Daniil
Simulating point chargesDaniil211002017/06/27 22:57
by Daniil
Density matrices for NC DFTDaniil714022017/06/27 22:40
by Daniil
Dft-negfJeffri111882017/06/27 14:27
by T. Ozaki
STM imagesDaniel Souza19582017/06/27 14:08
by T. Ozaki
Re: electron g factor [SOLVED]Chris Latham214692017/06/24 22:26
by Chris Latham
band vs. cluster methodstata211502017/06/24 21:51
by tata
ELPA OpenMP/MPIPui-Wai (Leo) Ma110552017/06/24 17:22
by T. Ozaki
What is the local y-axis in Wannier calculationsP110912017/06/24 17:05
by T. Ozaki
Electronic entropy appears to be missingChris Latham211322017/06/19 04:35
by Chris Latham
The variable cell optimization of Bi2Te3huiyuan geng716162017/06/18 20:38
by Chris Latham
cluster & band calculationstata314232017/06/18 18:41
by tata
negfAsad611612017/06/08 06:22
by Reza
Wrong Uele for periodic system with large basisDaniil49912017/06/05 21:13
by Daniil
what is the purpose of -Dxt3 in the makefile? [SOLVED]Chris Latham29792017/06/01 19:44
by Chris Latham
variable cell optimizationmosahar612572017/06/01 17:18
by mosahar

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