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Topics Author Replies Views Last Modified
rashba maedeh02992023/06/06 17:26
by maedeh
Second variational method and effective screening mediumKirou Sankaran03022023/06/02 22:58
by Kirou Sankaran
Calculation of the electronegativity of a periodic systemMasanobu Miyata43622023/05/31 17:37
by Masanobu Miyata
Importance of scf.fixed.grid in phonon calculationsMasanobu Miyata23282023/05/30 14:39
by Masanobu Miyata
Inverse Matrix of the HamiltonianKieran23692023/05/24 01:37
by Kieran
How does openMX decide the number of eigenvalues on a Kpoint (number of bands) and valance bandsTao Zhang33382023/05/18 17:44
by Tao Zhang
cation molecule interactionYong-Hong Zhao13142023/05/18 08:25
by T. Ozaki
New paperMehdi Vejdanihemmat15632023/05/18 08:19
by T. Ozaki
Questions on optB88-vdW correctionsXinlu Li15202023/05/18 08:18
by T. Ozaki
Hopping zero in Kohn Sham HamiltonianRik13812023/05/18 08:16
by T. Ozaki
how to simulate the spin disorderd materialszhou chao12902023/05/18 08:12
by T. Ozaki
Basis SetsZiba Torkashvand25052023/05/17 20:43
by Ziba Torkashvand
Electron Localization FunctionTomoya Naito23852023/05/14 04:25
by Tomoya Naito
Formation energy of charged defects in 2DRoozbeh Anvari23882023/05/13 06:00
by Roozbeh Anvari
Berry Phase (two dimensional system)ghina23372023/05/10 09:29
by ghina
question on the optimization of twisted graphene 3.84°Tao Zhang13222023/05/09 16:10
by Tao Zhang
jx_configImran Khan 23632023/05/09 11:34
by Imran Khan
An error occurred when the fedora linux system installed openmx:In file included from openmx.c:67: oC13232023/04/28 11:47
by Naoya Yamaguchi
Questions on vdW correctionsXinlu Li03652023/04/21 16:20
by Xinlu Li
Too many output of the cube files by mpiLingzhi Zhang23702023/04/14 23:35
by Lingzhi Zhang
Berry CurvatureMitra15402023/04/13 19:37
by Hikaru Sawahata
negative electric fieldmaedeh14022023/04/12 13:37
by T. Ozaki
Direction of magnetic field different from magnetic orderXiaoyu Liu13252023/04/12 13:35
by T. Ozaki
Inconsistency between band structure and DOS of pure and doped caseVipin Kumar13302023/04/12 13:16
by T. Ozaki
Spin splitting with DFT+U methodVipin Kumar13792023/04/12 13:02
by T. Ozaki
DFT+U convergence problemVipin Kumar14032023/04/12 12:53
by T. Ozaki
How to calculate  the bands only near the Fermi level?wxkao14372023/04/12 09:30
by T. Ozaki
The value of "NormRD" in the calculation is "non"Xinliang Huang14802023/04/12 09:22
by T. Ozaki
Error reported in the slab model of the large systemXinliang Huang13792023/04/12 09:19
by T. Ozaki
how to calculate the fermi energymaedeh14832023/04/12 09:15
by T. Ozaki
Error in constraint non-collinear DFT calculationsYi-Feng Zhao33562023/04/07 21:28
by Yi-Feng Zhao
Off-diagonal part of the Kohn-Sham potentialHiroaki Tanaka23582023/03/30 09:41
by Hiroaki Tanaka
kSpin state populationMalone54162023/03/08 13:21
by Naoya Yamaguchi
PDOSNima57562023/02/21 18:51
by Nima
Problems in band calculationXinliang Huang44752023/02/20 21:20
by Xinliang Huang
Calculation of accurate band gapVipin Kumar47642023/02/16 18:00
by Pavel Ondračka
Hubbard U determinationMehdi Vejdanihemmat33982023/02/14 22:48
by Mehdi Vejdanihemmat
convergence in electric fieldmaedeh54822023/02/13 23:33
by maedeh
Band structure for SnS2 including HubbardZiba Torkashvand23502023/02/06 16:08
by Ziba Torkashvand
OpenMX viewerMehdi Vejdanihemmat23962023/02/02 21:10
by Mehdi Vejdanihemmat
rashba effectmaedeh13402023/02/02 12:39
by Naoya Yamaguchi
error in OpenMX3.9 installationMehdi Vejdanihemmat14302023/01/27 19:48
by Mehdi Vejdanihemmat
cubic-diamond Ge band structure issueMarc Tunica23612023/01/12 23:01
by Marc Tunica
error:mpirun noticed that process rank 11 with PID 0 on node node01 exited on signal 8 LinTzuChing45112022/12/31 22:49
by LinTzuChing
Sum_PDOSLina24102022/12/23 22:26
by Lina
Empty ".unfold_orb" fileShishir Kumar Pandey34012022/12/22 14:00
by Shishir Kumar Pandey
Activation energy of electrolyteMehdi Vejdanihemmat23632022/12/21 06:18
by Mehdi Vejdanihemmat
Numerical errors of the total energy Naoki Uemura13122022/12/16 13:53
by Naoki Uemura
about the optical calculations in OpenMX3.9Jian Zhou24622022/12/16 10:55
by Jian Zhou
Problem with NEGF calculation Hemant Arora03412022/12/14 02:40
by Hemant Arora

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