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Author
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Last Modified
Gaussian cube files and periodicity
lzotti
2
579
2017/11/20 23:23
by lzotti
Z2 invariant/Chern number
Peter
1
809
2017/11/16 16:46
by Hikaru Sawahata
spin index for Kohn-Sham Hamiltonian
Chen
1
578
2017/10/26 20:16
by Daniil
error message()
Yukinori Sakamoto
1
641
2017/10/12 16:53
by Yukinori Sakamoto
clusters
deniz
1
634
2017/09/30 11:59
by T. Ozaki
atomic coordinates
Mojtaba
1
842
2017/09/28 17:32
by Yung Ting Lee
Augment data in scfout
Peter Koval
1
589
2017/09/23 09:28
by T. Ozaki
cell stress and atomic stress
Yukinori Sakamoto
1
665
2017/09/07 17:05
by T. Ozaki
MD step update and mixing weight; specification or problem?
Asako Terasawa
5
696
2017/09/07 17:01
by T. Ozaki
How to get charge distribution for large supercell?
G.Banach
2
619
2017/08/25 04:35
by G.Banach
how to keep spin direction
tata
2
625
2017/08/22 11:15
by T. Ozaki
restart
tata
5
625
2017/08/17 18:22
by tata
How to calculate binding energy of a core level in bulks
Chuan-Lu Yang
1
569
2017/08/17 13:23
by T. Ozaki
mpich & openmpi
tata
2
902
2017/08/03 17:40
by tata
exchange coupling
tata
1
680
2017/08/01 22:48
by T. Ozaki
OpenFFT non-orthogonal box
Pui-Wai (Leo) Ma
1
563
2017/08/01 22:46
by T. Ozaki
Convergence problem?
Asako Terasawa
5
1275
2017/08/01 18:07
by Asako Terasawa
External pseudopotentials and large structures
Daniil
13
1043
2017/07/17 03:57
by Daniil
Dipole Moment Correction
Somesh Bhattacharya
1
716
2017/07/15 00:11
by Christopher Latham
How to assign Hubbard U values to the two d basis orbitals of Fe atom (LDA+U)?
Xiangyang Peng
4
1143
2017/07/06 11:14
by Xiangyang Peng
about Charge doping ?
Viet Hung Nguyen
6
893
2017/07/05 02:43
by Viet Hung Nguyen
unable to make VPS for C with adpack (segmentation fault) [CONFIRMED]
Chris Latham
10
983
2017/07/03 01:16
by Daniil
Simulating point charges
Daniil
2
678
2017/06/27 22:57
by Daniil
Density matrices for NC DFT
Daniil
7
847
2017/06/27 22:40
by Daniil
Dft-negf
Jeffri
1
834
2017/06/27 14:27
by T. Ozaki
STM images
Daniel Souza
1
559
2017/06/27 14:08
by T. Ozaki
Re: electron g factor [SOLVED]
Chris Latham
2
924
2017/06/24 22:26
by Chris Latham
band vs. cluster methods
tata
2
724
2017/06/24 21:51
by tata
ELPA OpenMP/MPI
Pui-Wai (Leo) Ma
1
647
2017/06/24 17:22
by T. Ozaki
What is the local y-axis in Wannier calculations
P
1
640
2017/06/24 17:05
by T. Ozaki
Electronic entropy appears to be missing
Chris Latham
2
658
2017/06/19 04:35
by Chris Latham
The variable cell optimization of Bi2Te3
huiyuan geng
7
1046
2017/06/18 20:38
by Chris Latham
cluster & band calculations
tata
3
858
2017/06/18 18:41
by tata
negf
Asad
6
769
2017/06/08 06:22
by Reza
Wrong Uele for periodic system with large basis
Daniil
4
610
2017/06/05 21:13
by Daniil
what is the purpose of -Dxt3 in the makefile? [SOLVED]
Chris Latham
2
601
2017/06/01 19:44
by Chris Latham
variable cell optimization
mosahar
6
809
2017/06/01 17:18
by mosahar
Significant mismatch between the bandgap values computed by bandstructure and Dos (Not solved ...)
AM
8
890
2017/05/28 12:05
by T. Ozaki
Bessel expansion of PAO/VPS
Artem Pulkin
5
862
2017/05/24 09:45
by T. Ozaki
Memcpy argument memory ranges overlap with MPICH2 (SOLVED)
Kylin
1
2168
2017/05/24 09:26
by T. Ozaki
Output format of the stress tensor
Pascal Bliem
1
762
2017/05/23 17:36
by Yung Ting Lee
Segmentation fault in _IO_vfprintf with large basis
Daniil
4
1335
2017/05/19 05:02
by Daniil
Compile openMX with Intel Compiler and ACML math library
Kylin
4
1067
2017/05/18 11:09
by T. Ozaki
how to compare the energy calculated from openmx and vasp
Frank Zhou
1
966
2017/05/18 09:27
by T. Ozaki
NEGF.tran.Kgrid
mmhs
5
738
2017/04/28 02:37
by mmhs
Phonon dispersion
Fronquer
3
1004
2017/04/25 07:27
by Kylin
polB
SH
1
732
2017/04/22 00:42
by Naoya Yamaguchi
No current in NEGF calculation
Bill Guo
7
909
2017/04/20 13:20
by T. Ozaki
LCAO coefficients in real spherical harmonics, trasform into spherical harmonics
P
4
679
2017/04/20 13:10
by T. Ozaki
cell depiction
tom.h
1
660
2017/04/12 18:18
by T. Ozaki
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