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work function with ESM modeljiang53682018/08/03 04:14
by jiang
Different total energy: X and Z periodicity tested with 1D carbon-chainDongzhe Li22562018/07/20 14:20
by Dongzhe Li
ERROR key=MD.Type The number of threads in each node for OpenMP parallelization is 1hashem.sina22612018/07/20 11:26
by Mitsuaki Kawamura
ERROR: PAOs of lead atoms can overlap only to the next nearest region.M.Sh22692018/07/20 08:10
by M.Sh
input files for periodic system under zero biasFrank33402018/07/15 12:00
by Frank
Unit in the exchange coupling calculationPui-Wai Ma12572018/07/11 05:28
by Pui-Wai Ma
convergence for ESM calculation with on2+EFjiang43392018/06/27 06:24
by jiang
error in make allsara.shafaei13172018/06/20 01:26
by Naoya Yamaguchi
calculations of Z2 and Chern numberWenliang Liu13882018/06/16 12:03
by T. Ozaki
Geometry optimization of metal slab yields nan forcesDechamps Samuel94212018/06/12 23:39
by Dechamps Samuel
How to solve this problem:APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)xmzhang110192018/06/12 10:12
by T. Ozaki
Patch 3.8.5 to OpenMX Ver. 3.8T. Ozaki03552018/06/12 10:05
by T. Ozaki
a bad relaxed structure from the RFC5 geometry optimizaitonJack22792018/06/05 09:18
by Jack
Work Function of grapheneRenato23522018/05/26 00:02
by Renato
How to plot Vhart in a given direction.Carlos22942018/05/23 03:16
by Carlos
Step3 of Transport Calculation is not successfulMobin53532018/05/22 02:04
by Naoya Yamaguchi
Can it be calculated across a node? That is, cluster testing xuanlv02162018/05/10 10:17
by xuanlv
Running the example of Cr2_CNC.dat program is reporting errorslucky63712018/05/09 20:46
by lucky
phononic spectraRiemann03122018/05/08 16:29
by Riemann
How to determine the Euler angle in Atoms.SpeciesAndCoordinateslucky73512018/05/05 18:02
by lucky
Absolute eigenvalue's index in conjunction with Absolute eigenvalue and Chemical PotentialRiemann12712018/05/02 00:59
by Naoya Yamaguchi
add_gcube.cRiemann52922018/05/01 16:48
by Riemann
num.LUMORiemann62802018/05/01 16:43
by Riemann
TranMain and cluster calculationslz03622018/04/27 14:11
by lz
Hardware configuration requirements for the serverxuanlv 02142018/04/27 11:24
by xuanlv
scf convergence problem in GaFeO3reza02752018/04/23 01:33
by reza
Convergence problem in magnetic slab calculationEike F. Schwier57022018/04/22 22:34
by reza
Spin-orbit interaction and electron structure in NCDFTDaniil106962018/04/19 04:02
by Daniil
SCF Convergence Error for Antiferromagnetic Nd2CuO4Reza03142018/04/06 00:07
by Reza
Using adpack to include core-level Eike F. Schwier24032018/04/05 07:35
by Eike F. Schwier
NPA calculation errorReza14162018/04/04 14:16
by Reza
Patch 3.8.4Reza02692018/04/03 02:32
by Reza
QTAIM in OPENMXReza03012018/04/03 00:35
by Reza
Convergence and time-consuming issues of large-scale calculationsxmzhang22832018/04/02 15:50
by xmzhang
oxygen atom's optimized PAO similar to 6-31++G** of GTO codesReza63572018/04/02 08:37
by T. Ozaki
OPENMX support GPUfurtrue14932018/03/28 12:55
by T. Ozaki
Convergence and time-consuming issues of large-scale calculations xmzhang23542018/03/26 11:37
by xmzhang
The memory size can be reduced by a hybrid parallel methodfurtrue12952018/03/23 21:41
by T. Ozaki
Constrained optimizationHashmi84322018/03/23 11:36
by Hashmi
Should the constrained spin direction and orbital moment direction be same ?Santu Baidya12662018/03/23 01:13
by T. Ozaki
LCAO coefficients and overlaps from HS.scfout file are connected?P22842018/03/21 05:38
by P
exchange coupling constants error ycwu03162018/03/13 16:18
by ycwu
Problem in Geometry OptimizationReza45742018/03/12 21:25
by Reza
error message(NEGF calculation)Yukinori Sakamoto55622018/03/05 13:43
by T. Ozaki
Patch 3.8.4 to OpenMX Ver. 3.8T. Ozaki03212018/03/05 13:33
by T. Ozaki
NEGF calculations.Hashmi53982018/03/05 13:13
by T. Ozaki
undefined reference to Riemann13592018/03/04 21:18
by T. Ozaki
tunneling transport processBoshra13402018/03/04 21:11
by T. Ozaki
Is exchange parameter calculated from band energy Uele ?Min Yi14722018/03/04 08:13
by T. Ozaki
Where does the discontinuity of the applied electric sawtooth potential occur in the super cell?Xiangyang Peng45802018/03/02 15:10
by T. Ozaki

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