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Topics Author Replies Views Last Modified
Augment data in scfoutPeter Koval14422017/09/23 09:28
by T. Ozaki
cell stress and atomic stressYukinori Sakamoto15392017/09/07 17:05
by T. Ozaki
MD step update and mixing weight; specification or problem?Asako Terasawa55342017/09/07 17:01
by T. Ozaki
How to get charge distribution for large supercell?G.Banach25002017/08/25 04:35
by G.Banach
how to keep spin directiontata25072017/08/22 11:15
by T. Ozaki
restarttata54972017/08/17 18:22
by tata
How to calculate binding energy of a core level in bulksChuan-Lu Yang14532017/08/17 13:23
by T. Ozaki
mpich & openmpitata27182017/08/03 17:40
by tata
exchange couplingtata15352017/08/01 22:48
by T. Ozaki
OpenFFT non-orthogonal boxPui-Wai (Leo) Ma14422017/08/01 22:46
by T. Ozaki
Convergence problem?Asako Terasawa59762017/08/01 18:07
by Asako Terasawa
External pseudopotentials and large structuresDaniil138662017/07/17 03:57
by Daniil
Dipole Moment CorrectionSomesh Bhattacharya15602017/07/15 00:11
by Christopher Latham
How to assign Hubbard U values to the two d basis orbitals of Fe atom (LDA+U)?Xiangyang Peng48672017/07/06 11:14
by Xiangyang Peng
about Charge doping ?Viet Hung Nguyen67362017/07/05 02:43
by Viet Hung Nguyen
unable to make VPS for C with adpack (segmentation fault) [CONFIRMED]Chris Latham107522017/07/03 01:16
by Daniil
Simulating point chargesDaniil25322017/06/27 22:57
by Daniil
Density matrices for NC DFTDaniil76762017/06/27 22:40
by Daniil
Dft-negfJeffri17142017/06/27 14:27
by T. Ozaki
STM imagesDaniel Souza14492017/06/27 14:08
by T. Ozaki
Re: electron g factor [SOLVED]Chris Latham27212017/06/24 22:26
by Chris Latham
band vs. cluster methodstata25912017/06/24 21:51
by tata
ELPA OpenMP/MPIPui-Wai (Leo) Ma15012017/06/24 17:22
by T. Ozaki
What is the local y-axis in Wannier calculationsP15152017/06/24 17:05
by T. Ozaki
Electronic entropy appears to be missingChris Latham25172017/06/19 04:35
by Chris Latham
The variable cell optimization of Bi2Te3huiyuan geng78042017/06/18 20:38
by Chris Latham
cluster & band calculationstata36982017/06/18 18:41
by tata
negfAsad66282017/06/08 06:22
by Reza
Wrong Uele for periodic system with large basisDaniil44912017/06/05 21:13
by Daniil
what is the purpose of -Dxt3 in the makefile? [SOLVED]Chris Latham24762017/06/01 19:44
by Chris Latham
variable cell optimizationmosahar66732017/06/01 17:18
by mosahar
Significant mismatch between the bandgap values computed by bandstructure and Dos (Not solved ...)AM87332017/05/28 12:05
by T. Ozaki
Bessel expansion of PAO/VPSArtem Pulkin56962017/05/24 09:45
by T. Ozaki
Memcpy argument memory ranges overlap with MPICH2 (SOLVED)Kylin117242017/05/24 09:26
by T. Ozaki
Output format of the stress tensorPascal Bliem16202017/05/23 17:36
by Yung Ting Lee
Segmentation fault in _IO_vfprintf with large basisDaniil49782017/05/19 05:02
by Daniil
Compile openMX with Intel Compiler and ACML math libraryKylin48952017/05/18 11:09
by T. Ozaki
how to compare the energy calculated from openmx and vaspFrank Zhou17782017/05/18 09:27
by T. Ozaki
NEGF.tran.Kgridmmhs56032017/04/28 02:37
by mmhs
Phonon dispersion Fronquer37962017/04/25 07:27
by Kylin
polB SH16012017/04/22 00:42
by Naoya Yamaguchi
No current in NEGF calculationBill Guo77432017/04/20 13:20
by T. Ozaki
LCAO coefficients in real spherical harmonics, trasform into spherical harmonicsP45552017/04/20 13:10
by T. Ozaki
cell depictiontom.h15272017/04/12 18:18
by T. Ozaki
compiling issuesLuca26902017/04/09 21:45
by Luca
OpenMX input by OpenMX ViewerT. Ozaki07202017/04/08 10:43
by T. Ozaki
tips for NEGF calculations: Mulliken charges, basis sets, ghost atoms, convergencelzotti26222017/04/08 00:36
by lzotti
Can I optimize the "Optimized PAO"?Pui-Wai (Leo) Ma56892017/03/31 17:50
by Pui-Wai (Leo) Ma
gap calculation with homo-lumoMaedeh26322017/03/27 15:31
by Maedeh
weird output in ".dat#"Pui-Wai (Leo) Ma66082017/03/26 23:53
by Kylin

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