Questions for Siesta

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Summary Created Submitter Assignee Status
Answered 685739 Restarting a job with different k points 2019-11-11 02:58:14 UTC 2019-11-11 Minseon Gu Answered
Solved 685651 Constraints not followed in structural relaxation? 2019-11-06 10:44:44 UTC 2019-11-06 Jan Cuperus Solved
Answered 685612 3 Terminal device 2019-11-04 15:58:16 UTC 2019-11-04 Mandar Jatkar Answered
Solved 685475 Confusion about unit cell/supercell as it relates to k-point sampling 2019-10-28 16:23:28 UTC 2019-10-28 Tristan Zaborniak Solved
Answered 685329 were WFSX and Denchar utilities updated to work with spin-orbit, i.e. multiple spin components? 2019-10-22 16:11:28 UTC 2019-10-22 Oleksandr Voznyy Answered
Answered 685060 Transmission and Current not Proportional 2019-10-13 08:28:34 UTC 2019-10-13 Emerald James Answered
Answered 684898 TranSIESTA: low current values with 4.0 2019-10-10 03:34:18 UTC 2019-10-10 Tristan Zaborniak Answered
Solved 684817 TranSIESTA: N > 2 Tutorial 2019-10-08 05:18:44 UTC 2019-10-08 Tristan Zaborniak Solved
Solved 684764 TranSIESTA: Calculating I-V curve using 4.1-b3 2019-10-07 04:30:27 UTC 2019-10-07 Tristan Zaborniak Solved
Solved 684758 TranSIESTA: Bulk Electrode Repetition in x and y 2019-10-06 18:27:04 UTC 2019-10-06 Tristan Zaborniak Solved
Solved 684471 current calculation 2019-09-30 09:15:44 UTC 2019-09-30 maluneelambari Solved
Answered 684460 NEB input parameters 2019-09-30 07:04:15 UTC 2019-09-30 rezabma Answered
Answered 684183 convergence 2019-09-24 10:10:35 UTC 2019-09-24 maluneelambari Answered
Answered 684110 Is there DFT-D3 model of Grimme (Grimme et al, J. Chem. Phys. 132, 154104 (2010)) in siesta package? 2019-09-22 04:54:42 UTC 2019-09-22 azadeh ayatollahi Answered
Answered 684044 k-resolved transmission spectrum 2019-09-19 11:41:01 UTC 2019-09-19 maluneelambari Answered
Solved 683871 Negative PDOS from Green function 2019-09-12 04:53:04 UTC 2019-09-12 JunweiTong Solved
Solved 683840 Processing k-resolved quantities by sdata 2019-09-11 05:18:11 UTC 2019-09-11 JunweiTong Solved
Answered 683730 pseudo-hydrogen pseudopotential generated by fractional utility 2019-09-07 15:59:10 UTC 2019-09-07 Bruno Answered
Answered 683720 No electrode names were found, default Left/Right are expected 2019-09-07 08:09:51 UTC 2019-09-07 Mohammad Ubaid Answered
Solved 683326 error in compailing siesta by using MPI bur works for openMP+MPI 2019-08-26 08:37:42 UTC 2019-08-26 Yusuf Wicaksono Solved
Answered 683190 transport calculation with different electrode 2019-08-23 07:31:27 UTC 2019-08-23 maluneelambari Answered
Solved 683097 Force in the non equilibrium condition 2019-08-20 14:27:54 UTC 2019-08-20 neelanchana Solved
Solved 683079 Transmission values 2019-08-20 09:42:46 UTC 2019-08-20 neelanchana Solved
Solved 683010 Significance of Buffer Regions 2019-08-18 10:15:38 UTC 2019-08-18 Emerald James Solved
Solved 682917 Spin configuration in transiesta 2019-08-15 17:35:00 UTC 2019-08-15 Emerald James Solved
Solved 682826 buffer 2019-08-12 18:20:35 UTC 2019-08-12 maluneelambari Solved
Answered 682593 kpoints 2019-08-05 02:25:51 UTC 2019-08-05 maluneelambari Answered
Solved 682495 scattering region 2019-08-01 11:26:35 UTC 2019-08-01 maluneelambari Solved
Solved 682463 Transiesta with additional charge 2019-07-31 08:33:15 UTC 2019-07-31 Minseon Gu Solved
Answered 682431 Mesh cutoff 2019-07-30 09:42:58 UTC 2019-07-30 maluneelambari Answered
Solved 682421 transmission spectrum 2019-07-30 02:52:54 UTC 2019-07-30 maluneelambari Solved
Answered 682363 About Orbital Projected Transmission 2019-07-27 00:52:07 UTC 2019-07-27 Yuefei Huang Answered
Answered 682206 restarting traniesta 2019-07-20 12:17:07 UTC 2019-07-20 maluneelambari Answered
Solved 681813 NEB trajectory request 2019-07-05 13:43:17 UTC 2019-07-05 rezabma Solved
Solved 681785 TS.Contours.Eq.Pole 2019-07-04 06:19:00 UTC 2019-07-04 maluneelambari Solved
Answered 681594 error message when compiling 2019-06-25 17:23:54 UTC 2019-06-25 ahmad ogedengbe Answered
Open 681447 restart_precision_LargeSystems_r764 2019-06-17 20:18:40 UTC 2019-06-17 Peter Christian Schmitz Open
Solved 681397 List of all fdf arguments 2019-06-13 10:22:08 UTC 2019-06-13 Pierre Capiod Solved
Answered 681360 comparing NEB forces between siesta and FHI-aims 2019-06-12 08:19:39 UTC 2019-06-12 rezabma Answered
Answered 681339 transiesta <scat.fdf>scat.out coor: Wrong number of atoms found in AtomicCoordinatesAndAtomicSpecies block ERROR STOP from Node: 0 2019-06-11 13:13:25 UTC 2019-06-11 Mandar Jatkar Answered
Solved 681311 PAO.BasisSize for TZP 2019-06-10 08:53:02 UTC 2019-06-10 rezabma Solved
Solved 681052 Problems about using SISL to generate the device .nc file 2019-05-24 16:41:06 UTC 2019-05-24 Zifeng Wang Solved
Solved 681048 How to achieve the reservoir doping when using TBTrans? 2019-05-24 13:32:14 UTC 2019-05-24 Zifeng Wang Solved
Answered 680994 updating image files in NEB calculation 2019-05-22 11:54:53 UTC 2019-05-22 rezabma Answered
Solved 680984 Missing argument on command line : -V in tbtrans 2019-05-21 23:26:03 UTC 2019-05-21 Yuefei Huang Solved
Solved 680973 NEB Problem 2019-05-21 10:44:35 UTC 2019-05-21 rezabma Solved
Solved 680870 Error while using flos for "flos_h2o_neb" 2019-05-16 11:17:20 UTC 2019-05-16 rezabma Solved
Answered 680854 NEB calculations 2019-05-16 04:16:44 UTC 2019-05-16 rezabma Answered
Answered 680814 ParallelOverK in band calculation 2019-05-14 19:16:52 UTC 2019-05-14 Young Woo Choi Answered
Solved 680773 write_hsx not backwards compatible 2019-05-12 15:20:25 UTC 2019-05-12 marc barbry Solved
Solved 680700 Doubt as to Siesta's level of accuracy 2019-05-08 15:22:25 UTC 2019-05-08 Denner Ferreira Solved
Answered 680625 Using Siesta with i-PI 2019-05-04 15:26:05 UTC 2019-05-04 Vidushi Sharma Answered
Answered 680459 The electrode connectivity problem of siesta running SiP bias 2019-04-26 01:48:28 UTC 2019-04-26 Jinye Lv Answered
Solved 680447 Good screening or bad screening...... 2019-04-25 12:44:34 UTC 2019-04-25 Jianjun Mao Solved
Solved 680406 How can I get the electrostatic difference potential-voltage profile using transiesta? 2019-04-23 15:40:31 UTC 2019-04-23 Jianjun Mao Solved
Solved 680299 How to set the "electrode extension or screening region" of the scattering region in transiesta~? 2019-04-17 09:22:40 UTC 2019-04-17 Jianjun Mao Solved
Solved 680244 Where is Currents output in SIESTA4.1 2019-04-14 11:05:20 UTC 2019-04-14 Yuefei Huang Solved
Solved 680206 The lengths of scattering region and spin polarization. 2019-04-12 07:55:01 UTC 2019-04-12 Jianjun Mao Solved
Solved 680117 generation of pseudopotentiel 2019-04-08 10:45:58 UTC 2019-04-08 Maria Solved
Solved 679630 local heating in inelastica 2019-03-29 07:32:02 UTC 2019-03-29 zhikai Solved
Solved 679765 Buffer overflow detected for int_explorer during make for siesta-4.1-b4 2019-03-28 09:37:38 UTC 2019-03-28 Shreeja Das Solved
Solved 679192 Compilation of SIESTA-PEXSI 2019-03-14 10:13:28 UTC 2019-03-14 Pierre Capiod Solved
Answered 679159 how to modify .MD file 2019-03-13 09:31:51 UTC 2019-03-13 SuzyHo Answered
Solved 678827 SOI & Band structures 2019-02-27 10:13:40 UTC 2019-02-27 Jan Cuperus Solved
Solved 678715 Mixing weight for Hamiltonian 2019-02-22 13:19:41 UTC 2019-02-22 Callum Hamilton-Emery Solved
Solved 678698 tbtrans output IV information 2019-02-21 15:36:30 UTC 2019-02-21 Jianjun Mao Solved
Solved 678453 structural relaxation under finite bias using transiesta 2019-02-09 15:00:37 UTC 2019-02-09 Lingling Tao Solved
Answered 678412 HOMO/LUMO wavefunctions and Fermi Energy 2019-02-08 01:09:20 UTC 2019-02-08 Tristan Zaborniak Answered
Answered 678353 magnetic configuration of electrodes 2019-02-05 13:58:00 UTC 2019-02-05 maluneelambari Answered
Answered 678180 charged systems 2019-01-29 13:53:19 UTC 2019-01-29 Maria Answered
Solved 678179 convergence 2019-01-29 13:11:28 UTC 2019-01-29 Maria Solved
Answered 678178 compilation of siesta code with Openmp 2019-01-29 12:24:22 UTC 2019-01-29 Maria Answered
Answered 678018 direction of voltage 2019-01-23 11:44:45 UTC 2019-01-23 maluneelambari Answered
Solved 678012 siesta-4.1-b4 installation problem on Blue Gene / Q 2019-01-23 02:04:48 UTC 2019-01-23 Fatih Solved
Answered 677970 PDOS at different voltage 2019-01-21 18:55:49 UTC 2019-01-21 maluneelambari Answered
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Answer contacts for Siesta