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Taisuke Ozaki
0
5469
2005/01/09 05:33
by Taisuke Ozaki
Error occurs when NEB calculation runs with DFT-D3
Kunihiro Yananose
0
14
2019/02/18 17:18
by Kunihiro Yananose
Graphene Band Calculations
Lovleen Kaur
5
160
2019/02/09 03:21
by Naoya Yamaguchi
How to apply periodic boundary conditions
sanjeev
4
75
2019/02/08 23:03
by Kylin
JRCAT 244p and JAIST 2122p
J. Chapman
1
139
2019/01/29 19:15
by Naoya Yamaguchi
How to normalize charge density calculated from HOMO-LUMO
Eike F. Schwier
2
47
2019/01/24 14:39
by Eike F. Schwier
NEGF for a thin film
Sachin
0
72
2018/12/26 23:49
by Sachin
negf optimization
math
0
60
2018/12/26 18:25
by math
Anomalies in bandstructure of NdAlO3
Aleksey
1
123
2018/12/18 08:46
by Aleksey
Controlling SOC strength
jhong
6
162
2018/11/27 15:09
by jhong
The output file is not updated
xuemei
0
75
2018/11/26 10:38
by xuemei
The problems of constrained optimization with EF
xm
4
141
2018/11/20 23:23
by xm
What are the operational problems of the 4 1/2 super thin cutting disc?
yang huimin
0
90
2018/11/12 11:53
by yang huimin
The problem about NEGF calculation
Weiqi Li
4
162
2018/11/08 17:03
by Weiqi Li
PAO question
Weiqi Li
1
120
2018/11/07 18:22
by Weiqi Li
projected direction in pdos
Maedeh
0
115
2018/10/18 02:20
by Maedeh
transition probability calculation for metal cluster (rare metal)
Manabu Inukai
2
116
2018/10/17 14:48
by Manabu Inukai
Electric field perpendicular to 2D materials
sabike
1
175
2018/10/13 00:54
by Po-Hao
convergence of optimization
sabike
2
179
2018/10/11 23:07
by sabike
How to calculate charge density and deformation charge density with openmx
xm
0
136
2018/10/11 09:17
by xm
compilation error: openmx 3.8
Renato
11
258
2018/10/11 02:35
by Renato
planar-averaged electrostatic potential
Po-Hao
5
205
2018/10/09 12:00
by Naoya Yamaguchi
Transport direction in 2D slab NEGF calculation
ZHOU Jiaqi
0
156
2018/09/28 14:59
by ZHOU Jiaqi
transport direction for thin film
Prashant
5
399
2019/01/11 13:45
by adidas originals superstar wikipedia
Vacancy study with OpenMx
Samuel Dechamps
1
188
2018/09/13 13:00
by Naoya Yamaguchi
Patches to apply to build OpenMX with clang
Yuri
0
148
2018/09/11 11:19
by Yuri
NEGF vs Surface Green's function calculation
Eike F. Schwier
0
188
2018/09/06 12:44
by Eike F. Schwier
A question on vdW parameter ‘DFTD.IntDirection'
ZHOU Jiaqi
1
140
2018/08/30 22:16
by T. Ozaki
errors in Indium PAO file?
Tomonori Tanaka
2
220
2018/08/15 07:27
by Tomonori Tanaka
OpenMX Exchange coupling parameter: J per each orbital
J.S.Feng
2
293
2018/08/14 12:02
by Hongkee Yoon
NEGF with gate voltage for molecular junctions
Dongzhe Li
1
226
2018/08/07 17:33
by T. Ozaki
Fermi level dependence on basis set
Dechamps Samuel
3
232
2018/08/07 17:18
by T. Ozaki
work function with ESM model
jiang
5
270
2018/08/03 04:14
by jiang
Different total energy: X and Z periodicity tested with 1D carbon-chain
Dongzhe Li
2
188
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
188
2018/07/20 11:26
by Mitsuaki Kawamura
ERROR: PAOs of lead atoms can overlap only to the next nearest region.
M.Sh
2
183
2018/07/20 08:10
by M.Sh
input files for periodic system under zero bias
Frank
3
249
2018/07/15 12:00
by Frank
Unit in the exchange coupling calculation
Pui-Wai Ma
1
184
2018/07/11 05:28
by Pui-Wai Ma
convergence for ESM calculation with on2+EF
jiang
4
252
2018/06/27 06:24
by jiang
error in make all
sara.shafaei
1
232
2018/06/20 01:26
by Naoya Yamaguchi
calculations of Z2 and Chern number
Wenliang Liu
1
314
2018/06/16 12:03
by T. Ozaki
Geometry optimization of metal slab yields nan forces
Dechamps Samuel
9
320
2018/06/12 23:39
by Dechamps Samuel
How to solve this problem:APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)
xmzhang
1
624
2018/06/12 10:12
by T. Ozaki
Patch 3.8.5 to OpenMX Ver. 3.8
T. Ozaki
0
285
2018/06/12 10:05
by T. Ozaki
a bad relaxed structure from the RFC5 geometry optimizaiton
Jack
2
214
2018/06/05 09:18
by Jack
Work Function of graphene
Renato
2
292
2018/05/26 00:02
by Renato
How to plot Vhart in a given direction.
Carlos
2
224
2018/05/23 03:16
by Carlos
Step3 of Transport Calculation is not successful
Mobin
5
279
2018/05/22 02:04
by Naoya Yamaguchi
Error in installation
M.S
2
310
2018/05/21 23:41
by M.S
Can it be calculated across a node? That is, cluster testing
xuanlv
0
177
2018/05/10 10:17
by xuanlv
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