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Topics Author Replies Views Last Modified
Convergence problem?Asako Terasawa57712017/08/01 18:07
by Asako Terasawa
External pseudopotentials and large structuresDaniil137492017/07/17 03:57
by Daniil
Dipole Moment CorrectionSomesh Bhattacharya14542017/07/15 00:11
by Christopher Latham
How to assign Hubbard U values to the two d basis orbitals of Fe atom (LDA+U)?Xiangyang Peng47092017/07/06 11:14
by Xiangyang Peng
about Charge doping ?Viet Hung Nguyen66052017/07/05 02:43
by Viet Hung Nguyen
unable to make VPS for C with adpack (segmentation fault) [CONFIRMED]Chris Latham106082017/07/03 01:16
by Daniil
Simulating point chargesDaniil24262017/06/27 22:57
by Daniil
Density matrices for NC DFTDaniil75792017/06/27 22:40
by Daniil
Dft-negfJeffri16252017/06/27 14:27
by T. Ozaki
STM imagesDaniel Souza13892017/06/27 14:08
by T. Ozaki
Re: electron g factor [SOLVED]Chris Latham25952017/06/24 22:26
by Chris Latham
band vs. cluster methodstata25052017/06/24 21:51
by tata
ELPA OpenMP/MPIPui-Wai (Leo) Ma14082017/06/24 17:22
by T. Ozaki
What is the local y-axis in Wannier calculationsP14272017/06/24 17:05
by T. Ozaki
Electronic entropy appears to be missingChris Latham24222017/06/19 04:35
by Chris Latham
The variable cell optimization of Bi2Te3huiyuan geng76192017/06/18 20:38
by Chris Latham
cluster & band calculationstata35582017/06/18 18:41
by tata
negfAsad65512017/06/08 06:22
by Reza
Wrong Uele for periodic system with large basisDaniil44052017/06/05 21:13
by Daniil
what is the purpose of -Dxt3 in the makefile? [SOLVED]Chris Latham24052017/06/01 19:44
by Chris Latham
variable cell optimizationmosahar65362017/06/01 17:18
by mosahar
Significant mismatch between the bandgap values computed by bandstructure and Dos (Not solved ...)AM85962017/05/28 12:05
by T. Ozaki
Bessel expansion of PAO/VPSArtem Pulkin55612017/05/24 09:45
by T. Ozaki
Memcpy argument memory ranges overlap with MPICH2 (SOLVED)Kylin113282017/05/24 09:26
by T. Ozaki
Output format of the stress tensorPascal Bliem14832017/05/23 17:36
by Yung Ting Lee
Segmentation fault in _IO_vfprintf with large basisDaniil47452017/05/19 05:02
by Daniil
Compile openMX with Intel Compiler and ACML math libraryKylin47442017/05/18 11:09
by T. Ozaki
how to compare the energy calculated from openmx and vaspFrank Zhou16292017/05/18 09:27
by T. Ozaki
NEGF.tran.Kgridmmhs55112017/04/28 02:37
by mmhs
Phonon dispersion Fronquer36162017/04/25 07:27
by Kylin
polB SH15202017/04/22 00:42
by Naoya Yamaguchi
No current in NEGF calculationBill Guo76462017/04/20 13:20
by T. Ozaki
LCAO coefficients in real spherical harmonics, trasform into spherical harmonicsP44492017/04/20 13:10
by T. Ozaki
cell depictiontom.h14502017/04/12 18:18
by T. Ozaki
compiling issuesLuca25382017/04/09 21:45
by Luca
OpenMX input by OpenMX ViewerT. Ozaki06252017/04/08 10:43
by T. Ozaki
tips for NEGF calculations: Mulliken charges, basis sets, ghost atoms, convergencelzotti25202017/04/08 00:36
by lzotti
Can I optimize the "Optimized PAO"?Pui-Wai (Leo) Ma55852017/03/31 17:50
by Pui-Wai (Leo) Ma
gap calculation with homo-lumoMaedeh25192017/03/27 15:31
by Maedeh
weird output in ".dat#"Pui-Wai (Leo) Ma65172017/03/26 23:53
by Kylin
ERROR: Lapack routine DSTEQR failedPui-Wai (Leo) Ma24892017/03/26 18:27
by T. Ozaki
The misterious performance deteriorationKylin25352017/03/21 09:27
by T. Ozaki
Beginner's question for OpenMX 3.7A. Vogt35922017/03/20 21:47
by A. Vogt
openmx3.6amer24362017/03/15 15:25
by amer
Fatal error in NEGF runAndy107352017/03/14 18:55
by Fronquer
leadsamin24182017/03/13 19:34
by Artem Pulkin
The Divergence of graphene calulcation in ESM model (ON2, M|V|M)Kylin17362017/03/11 09:33
by T. Ozaki
The strange Nan result for negf_example/Lead-L-8ZGNR-NC.datKylin57862017/03/11 09:21
by T. Ozaki
Another possible erratic problem in the Forcetest for F2_GGA.dat and GaAs_LDA.datKylin87172017/03/10 15:55
by T. Ozaki
OMXToolNaoya Yamaguchi16402017/03/10 00:03
by T. Ozaki

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