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Qbox-SSAGES
Discussions related to coupling with SSAGES
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Last post Alanine dipeptide
by fgygi View the latest post
Tue Mar 28, 2017 10:37 pm

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Can we do TD-DFT calcutions with Qbox??

Last post by nidhimangal « Mon May 04, 2015 11:20 am

by nidhimangal » Mon May 04, 2015 11:20 am

0 Replies

23958 Views

Last post by nidhimangal
Mon May 04, 2015 11:20 am
How to add a proton in the system

Last post by fgygi « Sun Mar 29, 2015 11:30 pm
Replies: 1
by nidhimangal » Sun Mar 29, 2015 10:49 pm

1 Replies

31280 Views

Last post by fgygi
Sun Mar 29, 2015 11:30 pm
Release 1.60.4 is available

Last post by fgygi « Thu Jan 29, 2015 11:52 pm
Replies: 2
by fgygi » Thu Oct 02, 2014 11:46 pm

2 Replies

70941 Views

Last post by fgygi
Thu Jan 29, 2015 11:52 pm
BDP thermostat on qbox-1.60.0

Last post by tadashiogitsu « Wed Dec 17, 2014 1:31 am
Replies: 4
by tadashiogitsu » Tue Dec 16, 2014 10:13 pm

4 Replies

55313 Views

Last post by tadashiogitsu
Wed Dec 17, 2014 1:31 am
Infficient use of FFTW

Last post by espetrov « Mon Oct 27, 2014 9:27 am
Replies: 2
by espetrov » Mon Oct 06, 2014 8:28 am

2 Replies

42409 Views

Last post by espetrov
Mon Oct 27, 2014 9:27 am
Unclear error associated with cell optimization

Last post by fgygi « Fri Oct 17, 2014 4:51 am
Replies: 3
by mgoldey » Tue Oct 14, 2014 8:10 pm

3 Replies

47390 Views

Last post by fgygi
Fri Oct 17, 2014 4:51 am
release notes Qbox 1.58.0

Last post by fgygi « Fri Mar 21, 2014 9:32 pm
Replies: 1
by naromero » Wed Jan 29, 2014 3:55 pm

1 Replies

31660 Views

Last post by fgygi
Fri Mar 21, 2014 9:32 pm
Release 1.60.0 is available

Last post by fgygi « Thu Mar 20, 2014 11:35 pm

by fgygi » Thu Mar 20, 2014 11:35 pm

0 Replies

23954 Views

Last post by fgygi
Thu Mar 20, 2014 11:35 pm
qbox core dumps in MPI on BG/Q

Last post by naromero « Wed Jan 29, 2014 3:52 pm
Replies: 25
by naromero » Tue Feb 19, 2013 10:17 pm
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2

3
25 Replies

1306736 Views

Last post by naromero
Wed Jan 29, 2014 3:52 pm
XC Hartree-Fock, is it possible?

Last post by vama « Tue Oct 08, 2013 12:50 am

by vama » Tue Oct 08, 2013 12:50 am

0 Replies

24680 Views

Last post by vama
Tue Oct 08, 2013 12:50 am
ctxt_.comm = MPI_COMM_WORLD or can it be divided into groups

Last post by pierrecarrier « Tue Sep 03, 2013 10:02 pm

by pierrecarrier » Tue Sep 03, 2013 10:02 pm

0 Replies

23815 Views

Last post by pierrecarrier
Tue Sep 03, 2013 10:02 pm
UPF to QSO fails

Last post by fgygi « Mon Aug 26, 2013 11:41 pm
Replies: 3
by vama » Fri Aug 16, 2013 10:24 pm

3 Replies

48456 Views

Last post by fgygi
Mon Aug 26, 2013 11:41 pm
references for new algorithms in 1.56.2

Last post by fgygi « Sat Feb 16, 2013 10:04 pm
Replies: 2
by naromero » Thu Jul 26, 2012 7:55 pm

2 Replies

39620 Views

Last post by fgygi
Sat Feb 16, 2013 10:04 pm
Qbox hangs when running more than 8 mpi processes.

Last post by fgygi « Sat Feb 16, 2013 8:38 pm
Replies: 10
by jlow » Thu Jan 31, 2013 7:06 pm
1

2
10 Replies

137511 Views

Last post by fgygi
Sat Feb 16, 2013 8:38 pm
large system test example available?

Last post by pierrecarrier « Thu Jan 24, 2013 7:11 pm

by pierrecarrier » Thu Jan 24, 2013 7:11 pm

0 Replies

23315 Views

Last post by pierrecarrier
Thu Jan 24, 2013 7:11 pm
examples not running?

Last post by pierrecarrier « Mon Jan 21, 2013 8:52 pm
Replies: 14
by d-farrell2 » Fri Apr 10, 2009 5:06 pm
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2
14 Replies

180907 Views

Last post by pierrecarrier
Mon Jan 21, 2013 8:52 pm
modifying qbox_xyz.sh to read incomplete runs

Last post by fgygi « Thu Jun 14, 2012 11:34 pm
Replies: 2
by gpanchap » Thu Jun 14, 2012 10:35 pm

2 Replies

38937 Views

Last post by fgygi
Thu Jun 14, 2012 11:34 pm
Spikes in temperature FFT

Last post by fgygi « Fri Apr 08, 2011 5:22 am
Replies: 3
by gpanchap » Thu Mar 31, 2011 6:45 pm

3 Replies

51559 Views

Last post by fgygi
Fri Apr 08, 2011 5:22 am
convergence criteria for SCF and structural optimization

Last post by hqzhou « Fri Mar 04, 2011 6:22 am

by hqzhou » Fri Mar 04, 2011 6:22 am

0 Replies

25501 Views

Last post by hqzhou
Fri Mar 04, 2011 6:22 am
Question about ecut test, SCF run length, preconditioning

Last post by fgygi « Fri Mar 04, 2011 6:17 am
Replies: 5
by hqzhou » Tue Mar 01, 2011 4:47 am

5 Replies

65671 Views

Last post by fgygi
Fri Mar 04, 2011 6:17 am
effect of cell_lock on ionic T in v 1.50.4

Last post by fgygi « Mon Jan 17, 2011 1:05 am
Replies: 2
by gpanchap » Wed Jan 12, 2011 3:28 pm

2 Replies

40112 Views

Last post by fgygi
Mon Jan 17, 2011 1:05 am
Eigenvector residuals?

Last post by fgygi « Thu Nov 25, 2010 12:24 am
Replies: 1
by jmoussa » Wed Nov 10, 2010 7:42 pm

1 Replies

34268 Views

Last post by fgygi
Thu Nov 25, 2010 12:24 am
Units of output energy and force

Last post by fgygi « Sun Aug 01, 2010 5:00 am
Replies: 1
by gpanchap » Sat Jul 31, 2010 7:22 pm

1 Replies

33049 Views

Last post by fgygi
Sun Aug 01, 2010 5:00 am
writing wfks, dens. to restart MD

Last post by fgygi « Sat Jun 26, 2010 5:14 pm
Replies: 3
by gpanchap » Wed Jun 23, 2010 11:32 am

3 Replies

48070 Views

Last post by fgygi
Sat Jun 26, 2010 5:14 pm
Stress calculations

Last post by fgygi « Wed May 26, 2010 7:34 pm
Replies: 2
by fgygi » Mon Sep 15, 2008 5:25 pm

2 Replies

44508 Views

Last post by fgygi
Wed May 26, 2010 7:34 pm

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