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Improvements to core-level shift scripts and docs #189

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jtv3 opened this issue Mar 20, 2017 · 3 comments
Open

Improvements to core-level shift scripts and docs #189

jtv3 opened this issue Mar 20, 2017 · 3 comments
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v3.1

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@jtv3
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jtv3 commented Mar 20, 2017

v2.1

  1. Improve the feedback to the user from core_shift.pl
  2. More carefully document what is happening in the manual

v2.2

  1. Example exploring CLS across materials
  2. Comparisons to various delta SCF approaches
@jtv3 jtv3 added this to the v2.1 milestone Mar 20, 2017
@jtv3 jtv3 self-assigned this Mar 20, 2017
jtv3 added a commit that referenced this issue Mar 22, 2017
@jtv3
Allowed core_shift support for abinit as well as QE in screening script
f01283c 
#189
jtv3 added a commit that referenced this issue Mar 22, 2017
@jtv3
Updates to documentation: core-level shifts
8c996a4 
Added a chapter to try and lay out the justification for how core-level shifts
are determined in OCEAN, (currently chapter 7) per #189.

Added text to the tutorial on ammonium nitrate #55.
Needs a bunch more editing. Some work to make it fit well against the new
chapter on CLS.
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jtv3 commented Mar 24, 2017

fixes for 2.1 are merged into develop

@jtv3 jtv3 removed their assignment Mar 24, 2017
@jtv3 jtv3 modified the milestones: v2.2, v2.1 Mar 24, 2017
@dasc01 dasc01 self-assigned this Apr 5, 2017
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dasc01 commented Apr 5, 2017

what would be a good series of materials to explore CLS?

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jtv3 commented Apr 6, 2017

Maybe Tod's lithium compounds? Maybe just the ordered/crystalline ones w/o any MD disorder. If you can get his inputs then there wouldn't be as much set up work to get a compare with other theory.

@jtv3 jtv3 unassigned dasc01 Aug 25, 2022
@jtv3 jtv3 modified the milestones: v2.2, v3.1 Oct 11, 2022
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