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Forces of same structure gotten from openmx are a lot different from that from vasp
Zuzhang Lin
2
326
2019/12/25 01:27
by Zuzhang Lin
Question about '.md2' file.
Liu Jie
4
247
2019/12/23 15:30
by Liu Jie
Higher Bond length of Arsenous acid
Lovleen Kaur
2
456
2019/12/18 18:20
by T. Ozaki
which paramiter can control the maximum step?
Liu Jie
10
364
2019/12/18 12:01
by Liu Jie
pseudopotentials for ions
M Chen
2
410
2019/12/17 16:35
by Chen
How to obtain the initial charge?
Liu Jie
1
286
2019/12/16 23:19
by T. Ozaki
Error when Installing 3.9 version
kmaz
1
342
2019/12/11 22:53
by Mitsuaki Kawamura
Release of OpenMX Ver 3.9
T. Ozaki
2
375
2019/12/11 21:33
by T. Ozaki
NEGF calculations converge to unphysical results when 2 leads are different
Maxim Visotin
3
500
2019/11/25 22:02
by Artem Pulkin
compiler error for Intel Compilers and MKL Library
zhiying guo
1
272
2019/11/23 14:56
by Naoya Yamaguchi
Re: Installation of openmx in ubuntu
deniz
6
912
2019/10/25 11:06
by Naoya Yamaguchi
SOLVED Bug on JX with Energy.Decomposition ON
Jhon W. Gonzalez
2
349
2019/10/20 11:04
by Jhon W. Gonzalez
(Maybe) fixing Vdw-d3(bj)
Jhon W. Gonzalez
3
810
2019/10/16 13:41
by T. Ozaki
A sharing package for new version (2019) of PAO and VPS
Kylin
0
382
2019/10/06 09:25
by Kylin
stress calculation
Hoi
1
360
2019/09/21 11:35
by T. Ozaki
DFT+SOC --- bandgnu13 generates only BANDDAT1 file.
Maedeh
4
474
2019/09/20 23:42
by Maedeh
nan error in optimization of Fe doped Arm chair graphene nano ribbon
Lovleen Kaur
1
364
2019/09/19 11:02
by Jhon W. Gonzalez
Nose-Hoover heat bath mass
Pavel Ondracka
1
456
2019/09/16 12:49
by Naoya Yamaguchi
Compiling Jx executable in ubuntu
Altan
4
381
2019/09/09 17:17
by Altan
orbital contributions of exchange coupling parameters
Bin Shao
2
462
2019/09/04 11:28
by Hongkee Yoon
Solvent model
Lovleen Kaur
0
258
2019/09/02 18:22
by Lovleen Kaur
Understanding exchange coupling parameter calculation
Jhon W. Gonzalez
0
329
2019/08/30 07:26
by Jhon W. Gonzalez
optimization lattice constants of charged single layer 2d metallic materials
Bin Shao
0
340
2019/08/27 14:03
by Bin Shao
Vdw-d3(bj) for 'band' calculation
Nikolai
3
481
2019/08/25 05:51
by Jhon W. Gonzalez
Mismatch DOS with conductance profile
Devanand
2
292
2019/08/23 15:50
by Naoya Yamaguchi
How can we get the I-V curves with openmx
Ryoehi Nishioka
2
379
2019/08/22 16:17
by Ryoehi Nishioka
How to normalize charge density calculated from HOMO-LUMO
Eike F. Schwier
7
682
2019/08/21 20:07
by Eike F. Schwier
Very high noise and stoping calculation
Douglas
0
261
2019/08/16 21:51
by Douglas
convergence problem (the last thread can not display correctly)
Bin Shao
3
423
2019/08/07 14:22
by Naoya Yamaguchi
convergence problem
Bin Shao
0
287
2019/07/25 17:09
by Bin Shao
inconsistent magnetic solutions of bcc Fe
Bin Shao
2
338
2019/07/24 17:51
by Bin Shao
NEB Optimization
Reza
1
291
2019/07/23 17:31
by Naoya Yamaguchi
Questions about the magnetic moment in NEGF calculations
H Y ZHOU
0
332
2019/07/17 21:46
by H Y ZHOU
Negative charge on Al in Al-doped AGNR
Lovleen Kaur
1
388
2019/07/14 02:31
by Yung-Ting Lee
NEB Question
Reza
0
319
2019/07/05 00:31
by Reza
charge density
Alisa
2
385
2019/07/03 16:58
by Yung-Ting
The problem difference charge density
Alisa
6
468
2019/06/28 10:40
by Alisa
Elastic Constant of Cu - 6.0Hs3p3d3
C. Pashartis
2
410
2019/06/21 20:14
by C. Pashartis
NEB output file
Reza
0
283
2019/06/21 15:49
by Reza
Error in installation
M.S
3
1299
2019/06/15 06:44
by deniz
Hamiltonian matrix file
Maedeh
5
610
2019/06/08 05:12
by Maedeh
Questions about functionals
Aleksey
0
419
2019/06/06 20:57
by Aleksey
Some Suggestions about new version
Reza
1
499
2019/05/30 05:57
by Po-Hao Chang
Installation of OpenMX in IUAC cluster server
Vicky
14
501
2019/05/30 02:54
by Naoya Yamaguchi
Cell optimization with Krylov subspace method
Pavel Ondračka
0
308
2019/05/28 20:18
by Pavel Ondračka
GGA+U
reza
0
361
2019/05/23 18:45
by reza
convergence for ESM calculation with on4 in HfO2
Z Jiang
0
392
2019/05/18 06:40
by Z Jiang
Zeeman term in the OpenMx is not working!
Santu Baidya
3
435
2019/05/15 11:23
by Santu Baidya
Memory Consumption
Reza
3
354
2019/05/03 02:42
by Reza
SCFOUT Error - Hamiltonian incorrectly saved for MD.Type Opt
J. Chapman
11
574
2019/04/04 01:29
by J. Chapman
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