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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. Ito220832012/12/28 13:41
by A. M. Ito
Installation error on Fedora 17Wang daobin129292012/12/28 07:03
by Surender
pseudopotentials for LanthanideFraser010282012/12/20 13:55
by Fraser
computations of adsorption of NO on TiO2marzi013152012/12/02 19:24
by marzi
Fe/MgO/Fe calculation Kamaram Munira017292012/12/01 00:55
by Kamaram Munira
Problems with convergenceJan Rusz320042012/11/30 22:54
by Jan Rusz
Transport calculation in Fe-MgO-Fe system, LEFT lead cannot be superposed on the original cellKamaram015872012/11/27 02:24
by Kamaram
Node in Be 2s wavefunctionDario Mitnik010872012/11/22 23:48
by Dario Mitnik
problem with 'Automatic Running Test"Surender124622012/11/12 23:21
by 10412009
Input file creation for my moleculeskannan010282012/11/07 05:53
by kannan
Input file for BismuthMehmood010712012/11/06 21:54
by Mehmood
Error: TRAN_Calc_SurfGreen in NEGF calculationjahanbin010702012/11/05 15:52
by jahanbin
Force on the nucleus of an atom under the external electric fieldH213412012/10/29 01:41
by H
Problem with Copper hard pseudopotentialAlfonso215452012/10/20 00:52
by Alfonso
overlap probleme in negf calculationsJahanbin013062012/10/15 04:36
by Jahanbin
Installation problemNourdine 1272692012/09/27 11:31
by Anant
NEGF calculation using restartP011922012/09/25 01:59
by P
Pseudopotential vps fileKwangwoo212202012/09/24 16:47
by Kwangwoo
How to calculate <Sx>, <Sy> and <Sz> with Open-MxJos&#233; Eduardo Padilha140602012/09/23 18:33
by T.Ozaki
erro: NEGF calculation with different right and left lead wang117042012/09/23 17:00
by wang
band structure of YNIDRIS115232012/09/11 07:28
by T.Ozaki
GaAs DOS Dariusz Chrobak419172012/09/10 23:55
by T.Ozaki
Gate voltage reference for NEGF transport calculationsP 215472012/09/10 21:29
by P
same PAOsJulio Aguiar413652012/09/03 23:59
by Julio Aguiar
Silicon cd force calculationsDariusz Chrobak223242012/08/29 18:34
by Dariusz Chrobak
installation with openmpisanjeev111782012/08/28 17:44
by T. Ozaki
Unit using in exchange coupling parameter Pui-Wai Ma11172012/08/28 17:42
by T. Ozaki
scf.KgridVikas Sharma120022012/08/28 16:20
by T.Ozaki
Some question about small cluster calculationssanjeev115862012/08/28 16:16
by T.Ozaki
Ca lattice constantSang223262012/07/29 06:22
by Sang
Large Dipole MomentSomesh Bhattacharya215912012/07/25 13:55
by Somesh Bhattacharya
Post complilation problemMosahhar216222012/07/25 05:51
by Mosahhar
Calculation timeDmitry114722012/07/25 00:51
by T.Ozaki
The exact meaning of the natn arrayKonstantin Khromov111442012/07/21 09:40
by T.Ozaki
NEGFLida113292012/07/21 09:31
by T.Ozaki
Log. derivs fail to converge in ADPACKGrigory Shamov112722012/07/21 09:29
by T.Ozaki
Tips on Compilation of OpenMX in POWER7 machinesT.Ohwaki016592012/07/05 11:58
by T.Ohwaki
Murnaghan equation fit code questionRyan121962012/07/03 13:29
by Anita
openmx testrun resultsmarius526892012/07/02 15:37
by Somesh Bhattacharya
What states of the d-orbitals correspond to the numbers (d1〜5) in output files?Yasutaka Nishida223702012/06/06 13:07
by Yasutaka Nishida
Correction of manual (ESM method)T.Ohwaki012362012/05/24 16:56
by T.Ohwaki
About platform.mt217072012/05/19 20:35
by Mohamed Khalfallah
restart of NEGF stepmarius012462012/04/11 19:28
by marius
How to Write Wavefunction zhe117262012/04/03 21:26
by T. Ozaki
how to calculate the equilibrium lattice constants (New to OPENMX)Raf118542012/03/30 14:59
by JH Parq
Problems with Transport CalculationTamal Goswami625512012/03/28 22:28
by Tamal Goswami
ADPAC 2.2 vs 2.2 input differences?Grigory Shamov318692012/03/24 03:00
by Grigory Shamov
Calculation of magnetic anisotropyjlrch120892012/03/23 08:35
by T. Ozaki
A question about Restart filesKun Jiang112382012/03/23 08:30
by T. Ozaki
electrostatic PotentialDan112252012/03/23 08:27
by T. Ozaki

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