作者: zhangby2085 时间: 2012-5-30 14:45
GPAW environment
• GPAW usage at CSC:
– www.csc.fi/english/research/software/gpaw
– Louhi
[trng01@louhi ~]$ module load gpaw
[trng01@louhi ~]$ python input.py
[trng01@louhi ~]$ aprun -n 4 gpaw-python input.py
– Murska and Vuori similarly (parallel usage differs
• Training class work stations
• USB stick contains bootable Linux distribution
with GPAW installed
[cscuser@cobol ~]$ python input.py
[cscuser@cobol ~]$ mpirun -np 4 gpaw-python input.py
Exercise 1: Getting familiar
with ASE and GPAW
1) Create some simple molecules and investigate
them with the GUI (e.g. CO, H2O, CH4)
2) Try to optimize the structures with the EMT
calculator
3) Construct some crystal structures
– Al with fcc-structure
– Si with diamond structure
– 2x2x2 supercell of Si
4) Calculate the total energy of H with GPAW
5) Optimize the structure of CH4 with GPAW and
compare the results to EMT() calculation
6) Python scripting with ASE and GPAW:
Determine the bond length of N2 by calculating the
total energy with different bond lengths
– use a list of bond lengths and for loop
– Use different text output for each calculation
– Write the bond length and energy to separate
datafile after each calculation
Exercise 1: Getting familiar
with ASE and GPAW
5) Optimize the structure of CH4 with GPAW and
compare the results to EMT() calculation
6) Python scripting with ASE and GPAW:
Determine the bond length of N2 by calculating the
total energy with different bond lengths
– use a list of bond lengths and for loop
– Use different text output for each calculation
– Write the bond length and energy to separate
datafile after each calculation
7) Bonus exercise:
"Introduction: Nitrogen on copper” ASE-tutorial
– Investigate the tutorial and try to understand
– Try to repeat tutorial yourself作者: hopeoflight 时间: 2012-5-30 15:11
介绍一下附件是什么东西呗。。。作者: zhangby2085 时间: 2012-5-31 04:01
