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Topics Author Replies Views Last Modified
Is it possible to control orbital occupancy?Pang11152018/02/23 18:37
by T. Ozaki
Spin texture in OpenMXSamuel Dechamps42032018/01/24 23:22
by Samuel Dechamps
Unable to do NEGF calculaton on the tutorialsPrashant 21592018/01/24 14:47
by Prashant
How to get overlap matrix at each k-pointShogo Nakamura23332017/12/21 13:47
by S. Nakamura
Work function calculations and the PAO cutoff radiusKonstantin Khromov72342017/12/16 23:39
by Naoya Yamaguchi
StudentAmirhossein Bayani52392017/12/15 13:14
by Yung-Ting Lee
A question about scf.KgridMosahhar12072017/12/14 10:34
by Chi-Cheng Lee
Question regarding Wannier calculationsHashmi52362017/12/14 10:28
by Chi-Cheng Lee
Hubbard U calculationReza12082017/12/14 10:12
by Chi-Cheng Lee
Spin direction in Wannier functionMHirayama11832017/12/04 15:18
by MHirayama
Can the heat transfer rate of the model be calculated by the molecular dynamics calibrated by speedfxj01132017/12/01 16:12
by fxj
MD.Init.Velocityfengxiaojng01112017/11/29 16:26
by fengxiaojng
Convergence criterion for NCDFT-SOCEvgenia Kovaleva11582017/11/26 02:55
by Naoya Yamaguchi
K-vector unit in band structure plotMosahhar21462017/11/23 16:02
by Mosahhar
Gaussian cube files and periodicitylzotti21682017/11/20 23:23
by lzotti
Z2 invariant/Chern numberPeter12232017/11/16 16:46
by Hikaru Sawahata
spin index for Kohn-Sham HamiltonianChen12182017/10/26 20:16
by Daniil
error message()Yukinori Sakamoto11982017/10/12 16:53
by Yukinori Sakamoto
clustersdeniz12732017/09/30 11:59
by T. Ozaki
atomic coordinatesMojtaba12562017/09/28 17:32
by Yung Ting Lee
Augment data in scfoutPeter Koval11932017/09/23 09:28
by T. Ozaki
cell stress and atomic stressYukinori Sakamoto12572017/09/07 17:05
by T. Ozaki
MD step update and mixing weight; specification or problem?Asako Terasawa52442017/09/07 17:01
by T. Ozaki
How to get charge distribution for large supercell?G.Banach22342017/08/25 04:35
by G.Banach
how to keep spin directiontata22112017/08/22 11:15
by T. Ozaki
restarttata52152017/08/17 18:22
by tata
How to calculate binding energy of a core level in bulksChuan-Lu Yang12082017/08/17 13:23
by T. Ozaki
mpich & openmpitata23022017/08/03 17:40
by tata
exchange couplingtata12432017/08/01 22:48
by T. Ozaki
OpenFFT non-orthogonal boxPui-Wai (Leo) Ma12402017/08/01 22:46
by T. Ozaki
Convergence problem?Asako Terasawa54242017/08/01 18:07
by Asako Terasawa
External pseudopotentials and large structuresDaniil134352017/07/17 03:57
by Daniil
Dipole Moment CorrectionSomesh Bhattacharya12532017/07/15 00:11
by Christopher Latham
How to assign Hubbard U values to the two d basis orbitals of Fe atom (LDA+U)?Xiangyang Peng43712017/07/06 11:14
by Xiangyang Peng
about Charge doping ?Viet Hung Nguyen63722017/07/05 02:43
by Viet Hung Nguyen
unable to make VPS for C with adpack (segmentation fault) [CONFIRMED]Chris Latham103322017/07/03 01:16
by Daniil
Simulating point chargesDaniil22312017/06/27 22:57
by Daniil
Density matrices for NC DFTDaniil73672017/06/27 22:40
by Daniil
Dft-negfJeffri14182017/06/27 14:27
by T. Ozaki
STM imagesDaniel Souza12382017/06/27 14:08
by T. Ozaki
Re: electron g factor [SOLVED]Chris Latham23512017/06/24 22:26
by Chris Latham
band vs. cluster methodstata23052017/06/24 21:51
by tata
ELPA OpenMP/MPIPui-Wai (Leo) Ma12522017/06/24 17:22
by T. Ozaki
What is the local y-axis in Wannier calculationsP12222017/06/24 17:05
by T. Ozaki
Electronic entropy appears to be missingChris Latham22602017/06/19 04:35
by Chris Latham
The variable cell optimization of Bi2Te3huiyuan geng73162017/06/18 20:38
by Chris Latham
cluster & band calculationstata32802017/06/18 18:41
by tata
negfAsad63702017/06/08 06:22
by Reza
Wrong Uele for periodic system with large basisDaniil42302017/06/05 21:13
by Daniil
what is the purpose of -Dxt3 in the makefile? [SOLVED]Chris Latham22222017/06/01 19:44
by Chris Latham

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