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Topics Author Replies Views Last Modified
Spin direction in Wannier functionMHirayama111232017/12/04 15:18
by MHirayama
Can the heat transfer rate of the model be calculated by the molecular dynamics calibrated by speedfxj09372017/12/01 16:12
by fxj
MD.Init.Velocityfengxiaojng09202017/11/29 16:26
by fengxiaojng
Convergence criterion for NCDFT-SOCEvgenia Kovaleva111122017/11/26 02:55
by Naoya Yamaguchi
K-vector unit in band structure plotMosahhar29702017/11/23 16:02
by Mosahhar
Gaussian cube files and periodicitylzotti211152017/11/20 23:23
by lzotti
Z2 invariant/Chern numberPeter113552017/11/16 16:46
by Hikaru Sawahata
spin index for Kohn-Sham HamiltonianChen110542017/10/26 20:16
by Daniil
error message()Yukinori Sakamoto111402017/10/12 16:53
by Yukinori Sakamoto
clustersdeniz110852017/09/30 11:59
by T. Ozaki
atomic coordinatesMojtaba114122017/09/28 17:32
by Yung Ting Lee
Augment data in scfoutPeter Koval110732017/09/23 09:28
by T. Ozaki
cell stress and atomic stressYukinori Sakamoto111252017/09/07 17:05
by T. Ozaki
MD step update and mixing weight; specification or problem?Asako Terasawa512102017/09/07 17:01
by T. Ozaki
How to get charge distribution for large supercell?G.Banach210762017/08/25 04:35
by G.Banach
how to keep spin directiontata211142017/08/22 11:15
by T. Ozaki
restarttata510722017/08/17 18:22
by tata
How to calculate binding energy of a core level in bulksChuan-Lu Yang19902017/08/17 13:23
by T. Ozaki
mpich & openmpitata215432017/08/03 17:40
by tata
exchange couplingtata112682017/08/01 22:48
by T. Ozaki
OpenFFT non-orthogonal boxPui-Wai (Leo) Ma110152017/08/01 22:46
by T. Ozaki
Convergence problem?Asako Terasawa521312017/08/01 18:07
by Asako Terasawa
External pseudopotentials and large structuresDaniil1316722017/07/17 03:57
by Daniil
Dipole Moment CorrectionSomesh Bhattacharya112732017/07/15 00:11
by Christopher Latham
How to assign Hubbard U values to the two d basis orbitals of Fe atom (LDA+U)?Xiangyang Peng421312017/07/06 11:14
by Xiangyang Peng
about Charge doping ?Viet Hung Nguyen615182017/07/05 02:43
by Viet Hung Nguyen
unable to make VPS for C with adpack (segmentation fault) [CONFIRMED]Chris Latham1017722017/07/03 01:16
by Daniil
Simulating point chargesDaniil211672017/06/27 22:57
by Daniil
Density matrices for NC DFTDaniil714812017/06/27 22:40
by Daniil
Dft-negfJeffri112512017/06/27 14:27
by T. Ozaki
STM imagesDaniel Souza110232017/06/27 14:08
by T. Ozaki
Re: electron g factor [SOLVED]Chris Latham215662017/06/24 22:26
by Chris Latham
band vs. cluster methodstata212172017/06/24 21:51
by tata
ELPA OpenMP/MPIPui-Wai (Leo) Ma111312017/06/24 17:22
by T. Ozaki
What is the local y-axis in Wannier calculationsP111642017/06/24 17:05
by T. Ozaki
Electronic entropy appears to be missingChris Latham212102017/06/19 04:35
by Chris Latham
The variable cell optimization of Bi2Te3huiyuan geng717072017/06/18 20:38
by Chris Latham
cluster & band calculationstata315202017/06/18 18:41
by tata
negfAsad612342017/06/08 06:22
by Reza
Wrong Uele for periodic system with large basisDaniil410522017/06/05 21:13
by Daniil
what is the purpose of -Dxt3 in the makefile? [SOLVED]Chris Latham210542017/06/01 19:44
by Chris Latham
variable cell optimizationmosahar613362017/06/01 17:18
by mosahar
Significant mismatch between the bandgap values computed by bandstructure and Dos (Not solved ...)AM814302017/05/28 12:05
by T. Ozaki
Bessel expansion of PAO/VPSArtem Pulkin513472017/05/24 09:45
by T. Ozaki
Memcpy argument memory ranges overlap with MPICH2 (SOLVED)Kylin132612017/05/24 09:26
by T. Ozaki
Output format of the stress tensorPascal Bliem112432017/05/23 17:36
by Yung Ting Lee
Segmentation fault in _IO_vfprintf with large basisDaniil421702017/05/19 05:02
by Daniil
Compile openMX with Intel Compiler and ACML math libraryKylin415782017/05/18 11:09
by T. Ozaki
how to compare the energy calculated from openmx and vaspFrank Zhou117982017/05/18 09:27
by T. Ozaki
NEGF.tran.Kgridmmhs512212017/04/28 02:37
by mmhs

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