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Topics Author Replies Views Last Modified
Hubbard U calculationReza111292017/12/14 10:12
by Chi-Cheng Lee
Spin direction in Wannier functionMHirayama111332017/12/04 15:18
by MHirayama
Can the heat transfer rate of the model be calculated by the molecular dynamics calibrated by speedfxj09472017/12/01 16:12
by fxj
MD.Init.Velocityfengxiaojng09292017/11/29 16:26
by fengxiaojng
Convergence criterion for NCDFT-SOCEvgenia Kovaleva111232017/11/26 02:55
by Naoya Yamaguchi
K-vector unit in band structure plotMosahhar29792017/11/23 16:02
by Mosahhar
Gaussian cube files and periodicitylzotti211262017/11/20 23:23
by lzotti
Z2 invariant/Chern numberPeter113662017/11/16 16:46
by Hikaru Sawahata
spin index for Kohn-Sham HamiltonianChen110652017/10/26 20:16
by Daniil
error message()Yukinori Sakamoto111472017/10/12 16:53
by Yukinori Sakamoto
clustersdeniz110942017/09/30 11:59
by T. Ozaki
atomic coordinatesMojtaba114172017/09/28 17:32
by Yung Ting Lee
Augment data in scfoutPeter Koval110852017/09/23 09:28
by T. Ozaki
cell stress and atomic stressYukinori Sakamoto111372017/09/07 17:05
by T. Ozaki
MD step update and mixing weight; specification or problem?Asako Terasawa512212017/09/07 17:01
by T. Ozaki
How to get charge distribution for large supercell?G.Banach210862017/08/25 04:35
by G.Banach
how to keep spin directiontata211212017/08/22 11:15
by T. Ozaki
restarttata510792017/08/17 18:22
by tata
How to calculate binding energy of a core level in bulksChuan-Lu Yang110002017/08/17 13:23
by T. Ozaki
mpich & openmpitata215492017/08/03 17:40
by tata
exchange couplingtata112772017/08/01 22:48
by T. Ozaki
OpenFFT non-orthogonal boxPui-Wai (Leo) Ma110212017/08/01 22:46
by T. Ozaki
Convergence problem?Asako Terasawa521432017/08/01 18:07
by Asako Terasawa
External pseudopotentials and large structuresDaniil1316842017/07/17 03:57
by Daniil
Dipole Moment CorrectionSomesh Bhattacharya112832017/07/15 00:11
by Christopher Latham
How to assign Hubbard U values to the two d basis orbitals of Fe atom (LDA+U)?Xiangyang Peng421532017/07/06 11:14
by Xiangyang Peng
about Charge doping ?Viet Hung Nguyen615272017/07/05 02:43
by Viet Hung Nguyen
unable to make VPS for C with adpack (segmentation fault) [CONFIRMED]Chris Latham1017872017/07/03 01:16
by Daniil
Simulating point chargesDaniil211772017/06/27 22:57
by Daniil
Density matrices for NC DFTDaniil714892017/06/27 22:40
by Daniil
Dft-negfJeffri112622017/06/27 14:27
by T. Ozaki
STM imagesDaniel Souza110332017/06/27 14:08
by T. Ozaki
Re: electron g factor [SOLVED]Chris Latham215742017/06/24 22:26
by Chris Latham
band vs. cluster methodstata212272017/06/24 21:51
by tata
ELPA OpenMP/MPIPui-Wai (Leo) Ma111412017/06/24 17:22
by T. Ozaki
What is the local y-axis in Wannier calculationsP111742017/06/24 17:05
by T. Ozaki
Electronic entropy appears to be missingChris Latham212182017/06/19 04:35
by Chris Latham
The variable cell optimization of Bi2Te3huiyuan geng717152017/06/18 20:38
by Chris Latham
cluster & band calculationstata315322017/06/18 18:41
by tata
negfAsad612412017/06/08 06:22
by Reza
Wrong Uele for periodic system with large basisDaniil410632017/06/05 21:13
by Daniil
what is the purpose of -Dxt3 in the makefile? [SOLVED]Chris Latham210612017/06/01 19:44
by Chris Latham
variable cell optimizationmosahar613462017/06/01 17:18
by mosahar
Significant mismatch between the bandgap values computed by bandstructure and Dos (Not solved ...)AM814372017/05/28 12:05
by T. Ozaki
Bessel expansion of PAO/VPSArtem Pulkin513602017/05/24 09:45
by T. Ozaki
Memcpy argument memory ranges overlap with MPICH2 (SOLVED)Kylin132742017/05/24 09:26
by T. Ozaki
Output format of the stress tensorPascal Bliem112502017/05/23 17:36
by Yung Ting Lee
Segmentation fault in _IO_vfprintf with large basisDaniil421812017/05/19 05:02
by Daniil
Compile openMX with Intel Compiler and ACML math libraryKylin415872017/05/18 11:09
by T. Ozaki
how to compare the energy calculated from openmx and vaspFrank Zhou118102017/05/18 09:27
by T. Ozaki

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