Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Update check-in-with-Lucy.md #5

Open
wants to merge 7 commits into
base: main
Choose a base branch
from
Open
Changes from all commits
Commits
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
102 changes: 100 additions & 2 deletions weekly-updates/Prakriti/check-in-with-Lucy.md
Original file line number Diff line number Diff line change
@@ -1,10 +1,108 @@
# Check in meetings with Prakriti

*Check-in meetings with Prakriti approximately once every week*

[Date: 9th November 2021](#date-06-November-2021)
[Date: 24th January 2022](#date-24-November-2022)
[Date: 18th January 2022](#date-18-November-2022)
[Date: 14th December 2021](#date-14-December-2021)
[Date: 7th December 2021](#date-7-December-2021)
[Date: 30th November 2021](#date-30-November-2021)
[Date: 23rd November 2021](#date-23-November-2021)
[Date: 16th November 2021](#date-16-November-2021)
[Date: 9th November 2021](#date-09-November-2021)
[Date: 3rd November 2021](#date-03-November-2021)
[Date: 20th October 2021](#date-20-October-2021)
### Date: 24th January 2022
**Who helped you this week?**
- Ellie with the IOP and summer school payment! Looking forward to both these events
- **What did you achieve?**
- Had a long week of CDT training this week so not a lot of time for research work.

### Date: 18th January 2022
**Who helped you this week?**
- Finally added to the VASP group, thanks to Jimmy? Ben? No sign off with the IT ticket
**What did you achieve?**
- Updated the soft modes overleaf, worked on the project approval
- Phonon spectra work for the perovskite project, going to text and equations on finite displacement methods
### Date: 14th December 2021
**Who helped you this week?**
- Aims coordinators for the help with Born effective charges info, new aims version
**What did you achieve?**
- Running aims on archer2 now but the free queue is insanely long, alternative methods on 4c or oswald.
- Complied aims myself (!!) from the git version on Oswald
**What did you struggle with?**
- Sent Jimmy a word about being added to VASP group, no response

**What would you like to work on next week?**
-
### Date: 7th December 2021
**Who helped you this week?**
- Matthias with the aims binary for archer2, this is great can finally run this project with a code I am comfortable with
**What did you achieve?**
- Setting up aims for archer2
- Running test calculations and benchmarks for grid and convergence settings
- Settled on a phonon spectrum convergence critieria, supercells must incorporate octahedral tilting -- no odd expansions in supercells
**What did you struggle with?**
- Sent Jimmy a word about being added to VASP group, no response

**What would you like to work on next week?**
- Prepare to fill in for Lucy's class next week
- Get aims running on Oswald/Archer2
### Date: 30 November 2021
**What did you achieve?**
- Ran my first VASP calculations, setting up with archer2
- Following the tutorial series for VASP and getting acquainted with VASP

**What did you struggle with?**
- Sent Jimmy a word about being added to VASP group, no response

**What would you like to work on next week?**
- Get started with aims and plans for spectroscopy

### Date: 23 November 2021
**What did you achieve?**
- Spoke at the CDT week presentation
- Attended the CDT week presentations with all the other cohorts
- Attended the FHI-aims lecture on ab initio thermodynamics calculations

**What did you struggle with?**
- Sent Jimmy a word about being added to VASP group, no response

**What would you like to work on next week?**
- Start on the VASP calulations, this is still not done
-
### Date: 16 November 2021
**Who helped you this week?**
- Meeting with Guilia regarding the chalcogenide perovskite project to give a clear experimetal motivation for the project
- Lucy with the monitor, helps me be much more productive in the office


**Who did you help this week?**
- Checked in with Daniel's incoming student and helped her with her application from India


**What did you achieve?**
- Submitted the project descripton to Yongtao for the website
- Drafted the CDT week presentation
- Adding new text to the soft-phonons overleaf
- Collecting new text on IR/Raman spectroscopy
- Finally have access to Archer2, start running serious DFT soon


**What did you struggle with?**
- Talking to Ben about being added to VASP group


**What would you like to work on next week?**
- Geometry relaxation of the chalcogenide perovskite, lowest energy phase from Materials Project/AFLOW/OQMD/ICSD
- Run my first VASP calculation
- Verify if there are soft modes in the lowest energy phase, use the mode map code to find lower symmetry phase
- Plan for spectroscoPY version with aims
- Schematic diagrams for the soft-phonon modes

**Where do you need help from Lucy?**
- Job scripts on archer and vasp input files
- With the purchasing department for the computer/conference payment

### Date: 09 November 2021

**Who helped you this week?**
Expand Down