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Author
Replies
Views
Last Modified
Patches to apply to build OpenMX with clang
Yuri
0
716
2018/09/11 11:19
by Yuri
NEGF vs Surface Green's function calculation
Eike F. Schwier
0
801
2018/09/06 12:44
by Eike F. Schwier
A question on vdW parameter ‘DFTD.IntDirection'
ZHOU Jiaqi
1
707
2018/08/30 22:16
by T. Ozaki
errors in Indium PAO file?
Tomonori Tanaka
2
713
2018/08/15 07:27
by Tomonori Tanaka
OpenMX Exchange coupling parameter: J per each orbital
J.S.Feng
2
1197
2018/08/14 12:02
by Hongkee Yoon
NEGF with gate voltage for molecular junctions
Dongzhe Li
1
818
2018/08/07 17:33
by T. Ozaki
Fermi level dependence on basis set
Dechamps Samuel
3
908
2018/08/07 17:18
by T. Ozaki
work function with ESM model
jiang
5
1061
2018/08/03 04:14
by jiang
Different total energy: X and Z periodicity tested with 1D carbon-chain
Dongzhe Li
2
681
2018/07/20 14:20
by Dongzhe Li
ERROR key=MD.Type The number of threads in each node for OpenMP parallelization is 1
hashem.sina
2
2173
2018/07/20 11:26
by Mitsuaki Kawamura
ERROR: PAOs of lead atoms can overlap only to the next nearest region.
M.Sh
2
847
2018/07/20 08:10
by M.Sh
input files for periodic system under zero bias
Frank
3
844
2018/07/15 12:00
by Frank
Unit in the exchange coupling calculation
Pui-Wai Ma
1
746
2018/07/11 05:28
by Pui-Wai Ma
convergence for ESM calculation with on2+EF
jiang
4
895
2018/06/27 06:24
by jiang
error in make all
sara.shafaei
1
1405
2018/06/20 01:26
by Naoya Yamaguchi
calculations of Z2 and Chern number
Wenliang Liu
1
881
2018/06/16 12:03
by T. Ozaki
Geometry optimization of metal slab yields nan forces
Dechamps Samuel
9
1064
2018/06/12 23:39
by Dechamps Samuel
How to solve this problem:APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)
xmzhang
1
4605
2018/06/12 10:12
by T. Ozaki
Patch 3.8.5 to OpenMX Ver. 3.8
T. Ozaki
0
744
2018/06/12 10:05
by T. Ozaki
a bad relaxed structure from the RFC5 geometry optimizaiton
Jack
2
839
2018/06/05 09:18
by Jack
Work Function of graphene
Renato
2
801
2018/05/26 00:02
by Renato
How to plot Vhart in a given direction.
Carlos
2
818
2018/05/23 03:16
by Carlos
Step3 of Transport Calculation is not successful
Mobin
5
1004
2018/05/22 02:04
by Naoya Yamaguchi
Can it be calculated across a node? That is, cluster testing
xuanlv
0
616
2018/05/10 10:17
by xuanlv
Running the example of Cr2_CNC.dat program is reporting errors
lucky
6
1082
2018/05/09 20:46
by lucky
phononic spectra
Riemann
0
744
2018/05/08 16:29
by Riemann
How to determine the Euler angle in Atoms.SpeciesAndCoordinates
lucky
7
1334
2018/05/05 18:02
by lucky
Absolute eigenvalue's index in conjunction with Absolute eigenvalue and Chemical Potential
Riemann
1
672
2018/05/02 00:59
by Naoya Yamaguchi
add_gcube.c
Riemann
5
775
2018/05/01 16:48
by Riemann
num.LUMO
Riemann
6
737
2018/05/01 16:43
by Riemann
TranMain and cluster calculations
lz
0
787
2018/04/27 14:11
by lz
Hardware configuration requirements for the server
xuanlv
0
621
2018/04/27 11:24
by xuanlv
scf convergence problem in GaFeO3
reza
0
719
2018/04/23 01:33
by reza
Convergence problem in magnetic slab calculation
Eike F. Schwier
5
1921
2018/04/22 22:34
by reza
Spin-orbit interaction and electron structure in NCDFT
Daniil
10
1308
2018/04/19 04:02
by Daniil
SCF Convergence Error for Antiferromagnetic Nd2CuO4
Reza
0
796
2018/04/06 00:07
by Reza
Using adpack to include core-level
Eike F. Schwier
2
913
2018/04/05 07:35
by Eike F. Schwier
NPA calculation error
Reza
1
924
2018/04/04 14:16
by Reza
Patch 3.8.4
Reza
0
660
2018/04/03 02:32
by Reza
QTAIM in OPENMX
Reza
0
772
2018/04/03 00:35
by Reza
Convergence and time-consuming issues of large-scale calculations
xmzhang
2
708
2018/04/02 15:50
by xmzhang
oxygen atom's optimized PAO similar to 6-31++G** of GTO codes
Reza
6
807
2018/04/02 08:37
by T. Ozaki
OPENMX support GPU
furtrue
1
1024
2018/03/28 12:55
by T. Ozaki
Convergence and time-consuming issues of large-scale calculations
xmzhang
2
860
2018/03/26 11:37
by xmzhang
The memory size can be reduced by a hybrid parallel method
furtrue
1
724
2018/03/23 21:41
by T. Ozaki
Constrained optimization
Hashmi
8
956
2018/03/23 11:36
by Hashmi
Should the constrained spin direction and orbital moment direction be same ?
Santu Baidya
1
698
2018/03/23 01:13
by T. Ozaki
LCAO coefficients and overlaps from HS.scfout file are connected?
P
2
745
2018/03/21 05:38
by P
exchange coupling constants error
ycwu
0
725
2018/03/13 16:18
by ycwu
Problem in Geometry Optimization
Reza
4
1300
2018/03/12 21:25
by Reza
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