JDFTx Tickets

Joint Density Functional Theory

Brought to you by: shankar1729

Milestone 0.99 Maximize Restore

Status: Open

Due Date: 04/30/2012

Progress: 26 / 26

# Sort A -> Z Sort Z -> A	Summary▾ Sort A -> Z Sort Z -> A	Milestone▾ Sort A -> Z Sort Z -> A Filter by Milestone	Status▾ Sort A -> Z Sort Z -> A Filter by Status	Owner▾ Sort A -> Z Sort Z -> A Filter by Owner	Created▾ Sort A -> Z Sort Z -> A	Updated▾ Sort A -> Z Sort Z -> A
32	Re:compilation error	0.99	closed		2016-08-01	2016-08-02
31	Re:compilation error	0.99	closed	Ravishankar Sundararaman	2016-08-01	2016-08-02
30	Re:compilation error	0.99	closed	Ravishankar Sundararaman	2016-07-31	2016-08-02
29	Hi Shanker, Thank you very much for your nice reply. I am sorry I didn’t express the questions well. I still have something confusing me and I hope you can help me solve them, I am very appreciated with your knowledge and patience. This is the subsquent discussion about ticktet 28. First, I forgot to say that I did adjust the boundary setting to [-0.5,0.5] in each dimension in VESTA as you instructed but I still cannot get the right configuration I want. In my case it should be one H bound with one Pt, but in the image I attached at this email, as you can see in the attachment, I cannot get H close to the Pt. Secondly, for my latter question, is that I want to let a H+ react with a H adsorbed on a Pt atom, what is called the “ Heyrovsky step” in Hydrogen evolution reaction. I understand the two ways you mentioned in your reply, but my goal is to let the H+ react with the system at different fixed potentials. So I have to include the H+ and add certain fixed potentials together. However, I have noticed that the command “elec-initial-charge” and “target-mu” forbid each other. In this case, how can I realize this goal? If I add the H+ as you told and just use target-mu command to adjust potentials, if it means the H+ is actually an atom with neutral charge but not a proton? Will it get the same results as I expected mentioned above? Thank you very much! Best, Yunhao	0.99	closed		2016-07-31	2016-07-31
28	Problems of appearing periodicity for a XSF file with nbound file.	0.99	closed		2016-07-30	2016-07-30
27	About fixed potential calculations on a surface	0.99	closed		2016-07-29	2016-07-29
26	Re:compilation error	0.99	closed		2016-07-26	2016-08-02
25	Errors when doing Output variables and Setting up molecule geometries	0.99	closed	Ravishankar Sundararaman	2016-07-05	2016-07-30
24	Cannot execute water.in using Jdftx.	0.99	closed	Ravishankar Sundararaman	2016-05-25	2016-06-11
23	SegFault, pcm-nonlinear-SCF	0.99	closed	Ravishankar Sundararaman	2016-04-11	2016-04-11
22	pcm-nonlinear-scf segfault	0.99	closed		2016-04-02	2016-04-10
21	JDFTx crashes with assert when I use add-U for La(OCNV15 PP library).	0.99	closed	Ravishankar Sundararaman	2015-11-23	2015-11-23
20	createXSF script makes incorrect unit cell and its contents for triclinic cells.	0.99	closed	Ravishankar Sundararaman	2015-11-05	2015-11-06
19	Pseudopotentials for Ta and Hf in SG15 have zero size	0.99	closed	Ravishankar Sundararaman	2015-09-01	2015-09-15
18	Missing lib in CMakeLists	0.99	closed	Ravishankar Sundararaman	2015-04-28	2015-04-29
17	When a subset of mpi processes crash, jdftx hangs	0.99	closed	Ravishankar Sundararaman	2015-03-09	2015-03-09
14	standard tests	0.99	closed		2013-04-17	2016-07-30
13	Threading issues on ubuntu 12.10	0.99	closed		2013-04-04	2013-12-22
11	A Bug in 0.99	0.99	closed		2013-03-26	2013-03-26
10	Add support for .UPF pseudopotential format	0.99	closed	Ravishankar Sundararaman	2013-02-06	2015-11-06
9	Predefined lattice structures	0.99	closed		2013-02-06	2013-02-09
8	Estimate memory requirement	0.99	closed	Ravishankar Sundararaman	2013-02-06	2016-06-11
7	Inversion symmetry	0.99	closed		2013-02-06	2013-02-08
4	Remove CGAL dependency	0.99	closed		2012-11-09	2013-02-08
3	Cmake Error- CUDAConfig.cmake	0.99	closed		2012-10-03	2014-09-01