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Topics Author Replies Views Last Modified
Patches to apply to build OpenMX with clangYuri07162018/09/11 11:19
by Yuri
NEGF vs Surface Green's function calculationEike F. Schwier08012018/09/06 12:44
by Eike F. Schwier
A question on vdW parameter ‘DFTD.IntDirection'ZHOU Jiaqi17072018/08/30 22:16
by T. Ozaki
errors in Indium PAO file?Tomonori Tanaka27132018/08/15 07:27
by Tomonori Tanaka
OpenMX Exchange coupling parameter: J per each orbitalJ.S.Feng211972018/08/14 12:02
by Hongkee Yoon
NEGF with gate voltage for molecular junctionsDongzhe Li18182018/08/07 17:33
by T. Ozaki
Fermi level dependence on basis setDechamps Samuel39082018/08/07 17:18
by T. Ozaki
work function with ESM modeljiang510612018/08/03 04:14
by jiang
Different total energy: X and Z periodicity tested with 1D carbon-chainDongzhe Li26812018/07/20 14:20
by Dongzhe Li
ERROR key=MD.Type The number of threads in each node for OpenMP parallelization is 1hashem.sina221732018/07/20 11:26
by Mitsuaki Kawamura
ERROR: PAOs of lead atoms can overlap only to the next nearest region.M.Sh28472018/07/20 08:10
by M.Sh
input files for periodic system under zero biasFrank38442018/07/15 12:00
by Frank
Unit in the exchange coupling calculationPui-Wai Ma17462018/07/11 05:28
by Pui-Wai Ma
convergence for ESM calculation with on2+EFjiang48952018/06/27 06:24
by jiang
error in make allsara.shafaei114052018/06/20 01:26
by Naoya Yamaguchi
calculations of Z2 and Chern numberWenliang Liu18812018/06/16 12:03
by T. Ozaki
Geometry optimization of metal slab yields nan forcesDechamps Samuel910642018/06/12 23:39
by Dechamps Samuel
How to solve this problem:APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)xmzhang146052018/06/12 10:12
by T. Ozaki
Patch 3.8.5 to OpenMX Ver. 3.8T. Ozaki07442018/06/12 10:05
by T. Ozaki
a bad relaxed structure from the RFC5 geometry optimizaitonJack28392018/06/05 09:18
by Jack
Work Function of grapheneRenato28012018/05/26 00:02
by Renato
How to plot Vhart in a given direction.Carlos28182018/05/23 03:16
by Carlos
Step3 of Transport Calculation is not successfulMobin510042018/05/22 02:04
by Naoya Yamaguchi
Can it be calculated across a node? That is, cluster testing xuanlv06162018/05/10 10:17
by xuanlv
Running the example of Cr2_CNC.dat program is reporting errorslucky610822018/05/09 20:46
by lucky
phononic spectraRiemann07442018/05/08 16:29
by Riemann
How to determine the Euler angle in Atoms.SpeciesAndCoordinateslucky713342018/05/05 18:02
by lucky
Absolute eigenvalue's index in conjunction with Absolute eigenvalue and Chemical PotentialRiemann16722018/05/02 00:59
by Naoya Yamaguchi
add_gcube.cRiemann57752018/05/01 16:48
by Riemann
num.LUMORiemann67372018/05/01 16:43
by Riemann
TranMain and cluster calculationslz07872018/04/27 14:11
by lz
Hardware configuration requirements for the serverxuanlv 06212018/04/27 11:24
by xuanlv
scf convergence problem in GaFeO3reza07192018/04/23 01:33
by reza
Convergence problem in magnetic slab calculationEike F. Schwier519212018/04/22 22:34
by reza
Spin-orbit interaction and electron structure in NCDFTDaniil1013082018/04/19 04:02
by Daniil
SCF Convergence Error for Antiferromagnetic Nd2CuO4Reza07962018/04/06 00:07
by Reza
Using adpack to include core-level Eike F. Schwier29132018/04/05 07:35
by Eike F. Schwier
NPA calculation errorReza19242018/04/04 14:16
by Reza
Patch 3.8.4Reza06602018/04/03 02:32
by Reza
QTAIM in OPENMXReza07722018/04/03 00:35
by Reza
Convergence and time-consuming issues of large-scale calculationsxmzhang27082018/04/02 15:50
by xmzhang
oxygen atom's optimized PAO similar to 6-31++G** of GTO codesReza68072018/04/02 08:37
by T. Ozaki
OPENMX support GPUfurtrue110242018/03/28 12:55
by T. Ozaki
Convergence and time-consuming issues of large-scale calculations xmzhang28602018/03/26 11:37
by xmzhang
The memory size can be reduced by a hybrid parallel methodfurtrue17242018/03/23 21:41
by T. Ozaki
Constrained optimizationHashmi89562018/03/23 11:36
by Hashmi
Should the constrained spin direction and orbital moment direction be same ?Santu Baidya16982018/03/23 01:13
by T. Ozaki
LCAO coefficients and overlaps from HS.scfout file are connected?P27452018/03/21 05:38
by P
exchange coupling constants error ycwu07252018/03/13 16:18
by ycwu
Problem in Geometry OptimizationReza413002018/03/12 21:25
by Reza

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