JDFTx Discussion

Joint Density Functional Theory

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Topic	Posts	Views	Last Post
Testing Cutoff Energy By satish on Mon Dec 22, 2014 07:43 PM	7	331	By Ravishankar Sundararaman on Wed Jan 28, 2015 04:17 AM
A problem about LatticeMinimization By SUN Sheng on Mon Jan 26, 2015 10:22 AM	6	860	By SUN Sheng on Tue Jan 27, 2015 01:35 AM
exchange correlation functional usage in fluid and gas phase By satish on Tue Jan 06, 2015 08:28 AM	6	237	By satish on Tue Jan 06, 2015 07:48 PM
Multiplicity By satish on Mon Jan 05, 2015 02:18 AM	2	148	By Ravishankar Sundararaman on Mon Jan 05, 2015 02:31 AM
Is JDFTx using available resources optimally? By satish on Wed Dec 31, 2014 06:21 AM	2	184	By Ravishankar Sundararaman on Wed Dec 31, 2014 05:23 PM
usage of chargeball tag By satish on Tue Dec 23, 2014 05:57 PM	2	133	By Ravishankar Sundararaman on Tue Dec 23, 2014 06:08 PM
Energy between each ionic step is not converging By satish on Sun Dec 14, 2014 03:58 AM	3	211	By satish on Mon Dec 15, 2014 12:45 AM
restarting a calculation By satish on Sat Dec 06, 2014 10:13 PM	8	571	By satish on Tue Dec 09, 2014 04:00 AM
curious what the general situation is with the electrochemistry relev... By mike marchywka on Tue Jan 07, 2014 05:44 PM	1	199	By mike marchywka on Tue Jan 07, 2014 05:44 PM
is there a description of the new SCF "residual" loop? Is this for pe... By mike marchywka on Sun Dec 08, 2013 09:08 PM	5	269	By mike marchywka on Mon Dec 09, 2013 03:36 PM
SpeciesInfo and Atom lists, any reason for mot keeping more details t... By mike marchywka on Mon Dec 09, 2013 02:22 PM	1	89	By mike marchywka on Mon Dec 09, 2013 02:22 PM
still have a problem with TPSS but could not post plots, By mike marchywka on Tue Nov 12, 2013 06:17 PM	17	867	By mike marchywka on Fri Dec 06, 2013 09:13 PM
trying to do all-electron test using fhi files with no pseudopotentia... By mike marchywka on Mon Oct 21, 2013 01:05 AM	4	240	By mike marchywka on Sat Oct 26, 2013 01:07 PM
using the code, I think I was able to differentiate the forces but ha... By mike marchywka on Thu Mar 07, 2013 03:32 AM	6	248	By mike marchywka on Wed Jul 31, 2013 10:32 PM
Is it possible to fix the length of some lattice vector in lattice mi... By SUN Sheng on Wed May 22, 2013 05:01 AM	4	113	By SUN Sheng on Wed May 22, 2013 11:56 PM
SVN server relocation By Ravishankar Sundararaman on Thu Apr 11, 2013 10:59 PM	1	80	By Ravishankar Sundararaman on Thu Apr 11, 2013 10:59 PM
Fluid type "Linear" is removed in JDFTx 0.99.alpha (svn revision 463) ? By SUN Sheng on Thu Apr 11, 2013 01:30 AM	4	128	By SUN Sheng on Thu Apr 11, 2013 02:23 AM
CPU Utilization By Michael Skarlinski on Wed Apr 03, 2013 07:25 PM	6	207	By Ravishankar Sundararaman on Thu Apr 04, 2013 10:22 PM
download jdftx By Fariba Nazari on Mon Mar 04, 2013 03:07 PM	2	139	By mike marchywka on Thu Mar 07, 2013 07:58 PM
new thread on vibrational topic, changed brute force approach somewha... By mike marchywka on Thu Feb 21, 2013 02:41 PM	8	181	By mike marchywka on Thu Feb 28, 2013 12:02 AM
test/ posts not posting? wanted tip on solvated molecule sims. By mike marchywka on Mon Oct 22, 2012 02:47 PM	24	862	By mike marchywka on Tue Feb 19, 2013 07:45 PM
Compile error due to missing include file in Thread.h By Mani Chandra on Thu Jan 03, 2013 04:06 AM	2	290	By Ravishankar Sundararaman on Thu Jan 03, 2013 03:12 PM
coordinates of vexternal and real space wfns relation to grid cariables By mike marchywka on Tue Nov 06, 2012 02:46 PM	3	131	By mike marchywka on Sat Nov 10, 2012 09:35 PM
ctrl-C with piped input infinite loops, By mike marchywka on Sat Oct 27, 2012 07:52 PM	2	250	By Ravishankar Sundararaman on Sun Oct 28, 2012 05:12 PM
couple of issues with occupied DOS and findMu at zero T. By mike marchywka on Tue Oct 23, 2012 03:51 PM	5	164	By mike marchywka on Wed Oct 24, 2012 11:58 AM

<< < 1 2 3 > >> (Page 2 of 3)

JDFTx Discussion

Joint Density Functional Theory

Forums

Help

General Discussion

Testing Cutoff Energy

A problem about LatticeMinimization

exchange correlation functional usage in fluid and gas phase

Multiplicity

Is JDFTx using available resources optimally?

usage of chargeball tag

Energy between each ionic step is not converging

restarting a calculation

curious what the general situation is with the electrochemistry relev...

is there a description of the new SCF "residual" loop? Is this for pe...

SpeciesInfo and Atom lists, any reason for mot keeping more details t...

still have a problem with TPSS but could not post plots,

trying to do all-electron test using fhi files with no pseudopotentia...

using the code, I think I was able to differentiate the forces but ha...

Is it possible to fix the length of some lattice vector in lattice mi...

SVN server relocation

Fluid type "Linear" is removed in JDFTx 0.99.alpha (svn revision 463) ?

CPU Utilization

download jdftx

new thread on vibrational topic, changed brute force approach somewha...

test/ posts not posting? wanted tip on solvated molecule sims.

Compile error due to missing include file in Thread.h

coordinates of vexternal and real space wfns relation to grid cariables

ctrl-C with piped input infinite loops,

couple of issues with occupied DOS and findMu at zero T.

JDFTx Discussion

Joint Density Functional Theory

Forums

Help

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General Discussion