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The problem of RF constrained optimization with patch 3.8.4 and 3.8.5
Alisa
4
436
2019/03/27 00:40
by Naoya Yamaguchi
installation error
Haider Abbas
5
551
2019/03/15 05:12
by Naoya Yamaguchi
Error occurs when NEB calculation runs with DFT-D3
Kunihiro Yananose
2
430
2019/03/05 13:57
by Kunihiro Yananose
Graphene Band Calculations
Lovleen Kaur
5
1169
2019/02/09 03:21
by Naoya Yamaguchi
How to apply periodic boundary conditions
sanjeev
4
704
2019/02/08 23:03
by Kylin
JRCAT 244p and JAIST 2122p
J. Chapman
1
465
2019/01/29 19:15
by Naoya Yamaguchi
NEGF for a thin film
Sachin
0
449
2018/12/26 23:49
by Sachin
negf optimization
math
0
370
2018/12/26 18:25
by math
Anomalies in bandstructure of NdAlO3
Aleksey
1
464
2018/12/18 08:46
by Aleksey
Controlling SOC strength
jhong
6
823
2018/11/27 15:09
by jhong
The output file is not updated
xuemei
0
338
2018/11/26 10:38
by xuemei
The problems of constrained optimization with EF
xm
4
561
2018/11/20 23:23
by xm
The problem about NEGF calculation
Weiqi Li
4
612
2018/11/08 17:03
by Weiqi Li
PAO question
Weiqi Li
1
477
2018/11/07 18:22
by Weiqi Li
projected direction in pdos
Maedeh
0
388
2018/10/18 02:20
by Maedeh
transition probability calculation for metal cluster (rare metal)
Manabu Inukai
2
468
2018/10/17 14:48
by Manabu Inukai
Electric field perpendicular to 2D materials
sabike
1
626
2018/10/13 00:54
by Po-Hao
convergence of optimization
sabike
2
690
2018/10/11 23:07
by sabike
How to calculate charge density and deformation charge density with openmx
xm
0
548
2018/10/11 09:17
by xm
compilation error: openmx 3.8
Renato
11
1733
2018/10/11 02:35
by Renato
planar-averaged electrostatic potential
Po-Hao
5
2356
2018/10/09 12:00
by Naoya Yamaguchi
Transport direction in 2D slab NEGF calculation
ZHOU Jiaqi
0
584
2018/09/28 14:59
by ZHOU Jiaqi
transport direction for thin film
Prashant
4
760
2018/09/14 12:57
by Prashant
Vacancy study with OpenMx
Samuel Dechamps
1
521
2018/09/13 13:00
by Naoya Yamaguchi
Patches to apply to build OpenMX with clang
Yuri
0
491
2018/09/11 11:19
by Yuri
NEGF vs Surface Green's function calculation
Eike F. Schwier
0
586
2018/09/06 12:44
by Eike F. Schwier
A question on vdW parameter ‘DFTD.IntDirection'
ZHOU Jiaqi
1
445
2018/08/30 22:16
by T. Ozaki
errors in Indium PAO file?
Tomonori Tanaka
2
522
2018/08/15 07:27
by Tomonori Tanaka
OpenMX Exchange coupling parameter: J per each orbital
J.S.Feng
2
922
2018/08/14 12:02
by Hongkee Yoon
NEGF with gate voltage for molecular junctions
Dongzhe Li
1
576
2018/08/07 17:33
by T. Ozaki
Fermi level dependence on basis set
Dechamps Samuel
3
660
2018/08/07 17:18
by T. Ozaki
work function with ESM model
jiang
5
745
2018/08/03 04:14
by jiang
Different total energy: X and Z periodicity tested with 1D carbon-chain
Dongzhe Li
2
477
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
711
2018/07/20 11:26
by Mitsuaki Kawamura
ERROR: PAOs of lead atoms can overlap only to the next nearest region.
M.Sh
2
623
2018/07/20 08:10
by M.Sh
input files for periodic system under zero bias
Frank
3
611
2018/07/15 12:00
by Frank
Unit in the exchange coupling calculation
Pui-Wai Ma
1
505
2018/07/11 05:28
by Pui-Wai Ma
convergence for ESM calculation with on2+EF
jiang
4
650
2018/06/27 06:24
by jiang
error in make all
sara.shafaei
1
786
2018/06/20 01:26
by Naoya Yamaguchi
calculations of Z2 and Chern number
Wenliang Liu
1
655
2018/06/16 12:03
by T. Ozaki
Geometry optimization of metal slab yields nan forces
Dechamps Samuel
9
787
2018/06/12 23:39
by Dechamps Samuel
How to solve this problem:APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)
xmzhang
1
3154
2018/06/12 10:12
by T. Ozaki
Patch 3.8.5 to OpenMX Ver. 3.8
T. Ozaki
0
571
2018/06/12 10:05
by T. Ozaki
a bad relaxed structure from the RFC5 geometry optimizaiton
Jack
2
561
2018/06/05 09:18
by Jack
Work Function of graphene
Renato
2
580
2018/05/26 00:02
by Renato
How to plot Vhart in a given direction.
Carlos
2
605
2018/05/23 03:16
by Carlos
Step3 of Transport Calculation is not successful
Mobin
5
724
2018/05/22 02:04
by Naoya Yamaguchi
Can it be calculated across a node? That is, cluster testing
xuanlv
0
436
2018/05/10 10:17
by xuanlv
Running the example of Cr2_CNC.dat program is reporting errors
lucky
6
786
2018/05/09 20:46
by lucky
phononic spectra
Riemann
0
538
2018/05/08 16:29
by Riemann
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