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Topics Author Replies Views Last Modified
DFT+SOC --- bandgnu13 generates only BANDDAT1 file.Maedeh48742019/09/20 23:42
by Maedeh
nan error in optimization of Fe doped Arm chair graphene nano ribbonLovleen Kaur16592019/09/19 11:02
by Jhon W. Gonzalez
Nose-Hoover heat bath massPavel Ondracka19482019/09/16 12:49
by Naoya Yamaguchi
Compiling Jx executable in ubuntuAltan48052019/09/09 17:17
by Altan
orbital contributions of exchange coupling parametersBin Shao28112019/09/04 11:28
by Hongkee Yoon
Solvent modelLovleen Kaur05572019/09/02 18:22
by Lovleen Kaur
Understanding exchange coupling parameter calculationJhon W. Gonzalez06362019/08/30 07:26
by Jhon W. Gonzalez
optimization lattice constants of charged single layer 2d metallic materialsBin Shao06232019/08/27 14:03
by Bin Shao
Vdw-d3(bj) for 'band' calculationNikolai37752019/08/25 05:51
by Jhon W. Gonzalez
Mismatch DOS with conductance profile Devanand25622019/08/23 15:50
by Naoya Yamaguchi
How can we get the I-V curves with openmxRyoehi Nishioka27262019/08/22 16:17
by Ryoehi Nishioka
How to normalize charge density calculated from HOMO-LUMOEike F. Schwier711592019/08/21 20:07
by Eike F. Schwier
Very high noise and stoping calculationDouglas05232019/08/16 21:51
by Douglas
convergence problem (the last thread can not display correctly)Bin Shao37742019/08/07 14:22
by Naoya Yamaguchi
convergence problemBin Shao05632019/07/25 17:09
by Bin Shao
inconsistent magnetic solutions of bcc FeBin Shao26422019/07/24 17:51
by Bin Shao
NEB OptimizationReza15822019/07/23 17:31
by Naoya Yamaguchi
Questions about the magnetic moment in NEGF calculationsH Y ZHOU06482019/07/17 21:46
by H Y ZHOU
Negative charge on Al in Al-doped AGNRLovleen Kaur17172019/07/14 02:31
by Yung-Ting Lee
NEB QuestionReza06252019/07/05 00:31
by Reza
charge density Alisa27082019/07/03 16:58
by Yung-Ting
The problem difference charge density Alisa68872019/06/28 10:40
by Alisa
Elastic Constant of Cu - 6.0Hs3p3d3C. Pashartis27462019/06/21 20:14
by C. Pashartis
NEB output fileReza05482019/06/21 15:49
by Reza
Error in installationM.S320942019/06/15 06:44
by deniz
Hamiltonian matrix fileMaedeh510522019/06/08 05:12
by Maedeh
Questions about functionalsAleksey07492019/06/06 20:57
by Aleksey
Some Suggestions about new versionReza18302019/05/30 05:57
by Po-Hao Chang
Installation of OpenMX in IUAC cluster server Vicky148912019/05/30 02:54
by Naoya Yamaguchi
Cell optimization with Krylov subspace methodPavel Ondračka06052019/05/28 20:18
by Pavel Ondračka
GGA+Ureza07072019/05/23 18:45
by reza
convergence for ESM calculation with on4 in HfO2Z Jiang07042019/05/18 06:40
by Z Jiang
Zeeman term in the OpenMx is not working!Santu Baidya37292019/05/15 11:23
by Santu Baidya
Memory ConsumptionReza36452019/05/03 02:42
by Reza
SCFOUT Error - Hamiltonian incorrectly saved for MD.Type OptJ. Chapman119582019/04/04 01:29
by J. Chapman
The problem of RF constrained optimization with patch 3.8.4 and 3.8.5Alisa47502019/03/27 00:40
by Naoya Yamaguchi
installation errorHaider Abbas59282019/03/15 05:12
by Naoya Yamaguchi
Error occurs when NEB calculation runs with DFT-D3Kunihiro Yananose27622019/03/05 13:57
by Kunihiro Yananose
Graphene Band CalculationsLovleen Kaur518122019/02/09 03:21
by Naoya Yamaguchi
How to apply periodic boundary conditionssanjeev411152019/02/08 23:03
by Kylin
JRCAT 244p and JAIST 2122pJ. Chapman18052019/01/29 19:15
by Naoya Yamaguchi
NEGF for a thin filmSachin07352018/12/26 23:49
by Sachin
negf optimizationmath06202018/12/26 18:25
by math
Anomalies in bandstructure of NdAlO3Aleksey18012018/12/18 08:46
by Aleksey
Controlling SOC strengthjhong613612018/11/27 15:09
by jhong
The output file is not updatedxuemei06042018/11/26 10:38
by xuemei
The problems of constrained optimization with EFxm48642018/11/20 23:23
by xm
The problem about NEGF calculationWeiqi Li49342018/11/08 17:03
by Weiqi Li
PAO questionWeiqi Li17892018/11/07 18:22
by Weiqi Li
projected direction in pdosMaedeh06592018/10/18 02:20
by Maedeh

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