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MICCoM Validation
MICCoM Validation Collaboration - 2 Topics
- 22 Posts
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Last post by klweaver630
Tue Feb 14, 2017 6:49 pm
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MICCoM Validation
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Qbox-SSAGES
Discussions related to coupling with SSAGES - 1 Topics
- 1 Posts
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Last post by fgygi
Tue Mar 28, 2017 10:37 pm
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Qbox-SSAGES
55 topics • Page 1 of 3 • 1, 2, 3
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- Replies
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- Last post
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- Sudden Jumps/Discontinuities in MD calculation
by tbbishop » Tue Sep 19, 2017 2:51 am - 2 Replies
- 23 Views
- Last post by tbbishop
Sun Sep 24, 2017 3:11 am
- Sudden Jumps/Discontinuities in MD calculation
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- PBE0 converges differently between 2 Qbox versions
by dingpan » Thu Aug 31, 2017 7:45 am
- 2 Replies
- 65 Views
- Last post by dingpan
Tue Sep 19, 2017 6:45 am
- PBE0 converges differently between 2 Qbox versions
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- How to know if the bisection orbitals localized or not?
by ngoclinh84phys » Fri Sep 15, 2017 2:20 pm
- 1 Replies
- 35 Views
- Last post by fgygi
Fri Sep 15, 2017 3:44 pm
- How to know if the bisection orbitals localized or not?
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- Crash after computing stress tensor
by tbbishop » Thu Jul 13, 2017 11:24 pm - 3 Replies
- 134 Views
- Last post by tbbishop
Thu Jul 27, 2017 9:26 pm
- Crash after computing stress tensor
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- MPI_Abort errors on different node counts for Cori KNL
by tbbishop » Wed Jun 14, 2017 3:55 am - 4 Replies
- 158 Views
- Last post by tbbishop
Mon Jun 19, 2017 4:03 pm
- MPI_Abort errors on different node counts for Cori KNL
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- Accuracy in computing the hydrogen ground state energy
by AJAK » Thu May 25, 2017 9:38 am - 2 Replies
- 113 Views
- Last post by AJAK
Fri May 26, 2017 10:43 am
- Accuracy in computing the hydrogen ground state energy
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- XML to QuantumEspresso Wave Function Conversion Tool?
by kgreeves » Wed Jan 15, 2014 8:16 pm - 3 Replies
- 1472 Views
- Last post by lesheng
Thu May 18, 2017 4:24 pm
- XML to QuantumEspresso Wave Function Conversion Tool?
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- Error while using bisection command
by lesheng » Fri Feb 10, 2017 2:11 pm
- 8 Replies
- 335 Views
- Last post by lesheng
Mon Feb 13, 2017 8:17 pm
- Error while using bisection command
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- Calculations with k-points
by mgerosa » Tue Aug 09, 2016 3:25 pm - 1 Replies
- 280 Views
- Last post by fgygi
Wed Aug 10, 2016 3:59 am
- Calculations with k-points
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- Minor input change/bug
by rlmcavoy » Fri May 06, 2016 9:47 pm - 0 Replies
- 235 Views
- Last post by rlmcavoy
Fri May 06, 2016 9:47 pm
- Minor input change/bug
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- Sudden changes of total energy and temperature
by lesheng » Mon Dec 07, 2015 3:16 am
- 2 Replies
- 629 Views
- Last post by fgygi
Thu Jan 14, 2016 9:30 pm
- Sudden changes of total energy and temperature
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- Convert PP from UPF to XML
by lesheng » Sun Nov 29, 2015 7:59 pm - 2 Replies
- 1682 Views
- Last post by lesheng
Mon Nov 30, 2015 6:58 pm
- Convert PP from UPF to XML
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- transition metal ions in water
by dingpan » Mon Sep 07, 2015 9:05 pm - 0 Replies
- 484 Views
- Last post by dingpan
Mon Sep 07, 2015 9:05 pm
- transition metal ions in water
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- Release 1.62.3 is available
by fgygi » Mon Sep 07, 2015 7:05 am - 0 Replies
- 513 Views
- Last post by fgygi
Mon Sep 07, 2015 7:05 am
- Release 1.62.3 is available
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- Release 1.62.2 is available
by fgygi » Sun Aug 23, 2015 6:17 pm - 0 Replies
- 265 Views
- Last post by fgygi
Sun Aug 23, 2015 6:17 pm
- Release 1.62.2 is available
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- Assertion `nbytes % 8 == 0' failed
by dingpan » Fri Jul 24, 2015 12:02 am - 2 Replies
- 467 Views
- Last post by dingpan
Thu Jul 30, 2015 12:23 am
- Assertion `nbytes % 8 == 0' failed
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- Selective atom constraints
by lordi » Wed Jun 24, 2015 5:31 pm - 1 Replies
- 448 Views
- Last post by fgygi
Fri Jun 26, 2015 9:54 am
- Selective atom constraints
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- Large unit cells and metallic slabs
by fgygi » Tue May 26, 2015 6:57 pm - 0 Replies
- 398 Views
- Last post by fgygi
Tue May 26, 2015 6:57 pm
- Large unit cells and metallic slabs
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- Release 1.61.0 is available
by fgygi » Wed May 20, 2015 8:15 pm - 0 Replies
- 982 Views
- Last post by fgygi
Wed May 20, 2015 8:15 pm
- Release 1.61.0 is available
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- Context switching for Qbox objects
by mgoldey » Wed Feb 04, 2015 4:53 pm - 3 Replies
- 651 Views
- Last post by mgoldey
Mon May 18, 2015 10:39 pm
- Context switching for Qbox objects
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- Can we do TD-DFT calcutions with Qbox??
by nidhimangal » Mon May 04, 2015 11:20 am - 0 Replies
- 628 Views
- Last post by nidhimangal
Mon May 04, 2015 11:20 am
- Can we do TD-DFT calcutions with Qbox??
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- How to add a proton in the system
by nidhimangal » Sun Mar 29, 2015 10:49 pm - 1 Replies
- 749 Views
- Last post by fgygi
Sun Mar 29, 2015 11:30 pm
- How to add a proton in the system
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- Release 1.60.4 is available
by fgygi » Thu Oct 02, 2014 11:46 pm - 2 Replies
- 825 Views
- Last post by fgygi
Thu Jan 29, 2015 11:52 pm
- Release 1.60.4 is available
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- BDP thermostat on qbox-1.60.0
by tadashiogitsu » Tue Dec 16, 2014 10:13 pm - 4 Replies
- 794 Views
- Last post by tadashiogitsu
Wed Dec 17, 2014 1:31 am
- BDP thermostat on qbox-1.60.0
55 topics • Page 1 of 3
• 1, 2, 3
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