Week 2 (Q.E. Basic Skills)
| September 2012 | ||||||||||||||||||||||||||||||||||||||||||
|
Courses |
Start |
End |
Professor |
BASIC DFT |
9.3.2012 |
9.5.2012 |
|
DFPT |
9.6.2012 |
9.8.2012 |
|
HANDS ON |
9.3.2012 |
9.5.2012 |
|
Week 2 - Schedule
| Activities | Sunday | Monday | Tuesday | Wednesday | Thursday | Friday | Saturday |
8:00 9:45 |
Inauguration | Input
variables DFT pseudopotentials |
DFT | DFT | Surfaces | ||
| BREAK | |||||||
10:15 12:00 |
The art of simulation | Input variables DFT pseudopotentials | Forces / stress Basic relaxation | Magnetic systems | Adv. sampling methods | ||
| Overview QE, Basic input variables | |||||||
| 12:00-13:00 | HANDS ON WARM-UP | ||||||
| LUNCH | |||||||
14:30 15:45 |
QE installation input files |
Convergence tests | Post-processing,(charge analisys) | Magnetic systems (Fe magnetic, nonmagnetic) | setting up a surface calc | ||
| BREAK | |||||||
16:15 18:00 |
xcrysden | band structure Equation Of State |
Post-processing (dos,pdos,ecc) | Magnetic systems (continued) | advanced sampling methods | ||
18:00 19:00 |
Get together party | Research talk Ab initio colors |
Research talk photovoltaics | Research talk extreme conditions | Participants' talks | ||
