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Topics Author Replies Views Last Modified
Numerical error of force and total energy by the Gauss-Legendre quadrature in Total_Energy.cA. M. Ito226602012/12/28 13:41
by A. M. Ito
Installation error on Fedora 17Wang daobin136722012/12/28 07:03
by Surender
pseudopotentials for LanthanideFraser015192012/12/20 13:55
by Fraser
computations of adsorption of NO on TiO2marzi019482012/12/02 19:24
by marzi
Fe/MgO/Fe calculation Kamaram Munira023062012/12/01 00:55
by Kamaram Munira
Problems with convergenceJan Rusz327462012/11/30 22:54
by Jan Rusz
Transport calculation in Fe-MgO-Fe system, LEFT lead cannot be superposed on the original cellKamaram021462012/11/27 02:24
by Kamaram
Node in Be 2s wavefunctionDario Mitnik015522012/11/22 23:48
by Dario Mitnik
problem with 'Automatic Running Test"Surender131162012/11/12 23:21
by 10412009
Input file creation for my moleculeskannan014622012/11/07 05:53
by kannan
Input file for BismuthMehmood015572012/11/06 21:54
by Mehmood
Error: TRAN_Calc_SurfGreen in NEGF calculationjahanbin015292012/11/05 15:52
by jahanbin
Force on the nucleus of an atom under the external electric fieldH218472012/10/29 01:41
by H
Problem with Copper hard pseudopotentialAlfonso220652012/10/20 00:52
by Alfonso
overlap probleme in negf calculationsJahanbin018242012/10/15 04:36
by Jahanbin
Installation problemNourdine 1286592012/09/27 11:31
by Anant
NEGF calculation using restartP016972012/09/25 01:59
by P
Pseudopotential vps fileKwangwoo217532012/09/24 16:47
by Kwangwoo
How to calculate <Sx>, <Sy> and <Sz> with Open-MxJos&#233; Eduardo Padilha162052012/09/23 18:33
by T.Ozaki
erro: NEGF calculation with different right and left lead wang122552012/09/23 17:00
by wang
band structure of YNIDRIS120192012/09/11 07:28
by T.Ozaki
GaAs DOS Dariusz Chrobak425492012/09/10 23:55
by T.Ozaki
Gate voltage reference for NEGF transport calculationsP 220752012/09/10 21:29
by P
same PAOsJulio Aguiar418912012/09/03 23:59
by Julio Aguiar
Silicon cd force calculationsDariusz Chrobak228302012/08/29 18:34
by Dariusz Chrobak
installation with openmpisanjeev116662012/08/28 17:44
by T. Ozaki
Unit using in exchange coupling parameter Pui-Wai Ma18442012/08/28 17:42
by T. Ozaki
scf.KgridVikas Sharma126872012/08/28 16:20
by T.Ozaki
Some question about small cluster calculationssanjeev120632012/08/28 16:16
by T.Ozaki
Ca lattice constantSang229122012/07/29 06:22
by Sang
Large Dipole MomentSomesh Bhattacharya221122012/07/25 13:55
by Somesh Bhattacharya
Post complilation problemMosahhar221282012/07/25 05:51
by Mosahhar
Calculation timeDmitry119812012/07/25 00:51
by T.Ozaki
The exact meaning of the natn arrayKonstantin Khromov117122012/07/21 09:40
by T.Ozaki
NEGFLida118872012/07/21 09:31
by T.Ozaki
Log. derivs fail to converge in ADPACKGrigory Shamov117732012/07/21 09:29
by T.Ozaki
Tips on Compilation of OpenMX in POWER7 machinesT.Ohwaki021352012/07/05 11:58
by T.Ohwaki
Murnaghan equation fit code questionRyan128052012/07/03 13:29
by Anita
openmx testrun resultsmarius532692012/07/02 15:37
by Somesh Bhattacharya
What states of the d-orbitals correspond to the numbers (d1〜5) in output files?Yasutaka Nishida232212012/06/06 13:07
by Yasutaka Nishida
Correction of manual (ESM method)T.Ohwaki017372012/05/24 16:56
by T.Ohwaki
About platform.mt222492012/05/19 20:35
by Mohamed Khalfallah
restart of NEGF stepmarius017652012/04/11 19:28
by marius
How to Write Wavefunction zhe122792012/04/03 21:26
by T. Ozaki
how to calculate the equilibrium lattice constants (New to OPENMX)Raf123852012/03/30 14:59
by JH Parq
Problems with Transport CalculationTamal Goswami632072012/03/28 22:28
by Tamal Goswami
ADPAC 2.2 vs 2.2 input differences?Grigory Shamov324162012/03/24 03:00
by Grigory Shamov
Calculation of magnetic anisotropyjlrch126712012/03/23 08:35
by T. Ozaki
A question about Restart filesKun Jiang117332012/03/23 08:30
by T. Ozaki
electrostatic PotentialDan117852012/03/23 08:27
by T. Ozaki

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