User Tools

Site Tools


exercises:2017_uzh_cmest:stm

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision
Previous revision
exercises:2017_uzh_cmest:stm [2017/11/08 10:34]
tmueller [Generating the STM image]
exercises:2017_uzh_cmest:stm [2018/01/13 23:14] (current)
jglan [Generating the STM image]
Line 9: Line 9:
  
   * On the server is a package for you to unpack (hohoho ;-)), containing a number of input files. Run the following in a new and empty directory: <​code>​tar xf /​users/​tiziano/​CHE437_ex7.tar.gz</​code>​   * On the server is a package for you to unpack (hohoho ;-)), containing a number of input files. Run the following in a new and empty directory: <​code>​tar xf /​users/​tiziano/​CHE437_ex7.tar.gz</​code>​
-  * The scripts are contained in yet another python package: <​code>​pip install --user https://​github.com/​ltalirz/​asetk/​archive/​master.zip</​code>​... and since you have setup the path variable in [[exercises:​2017_uzh_cmest:​phonon_calculation|a previous exercise]], you should now have the following new commands available: ''​stm.py'',​ ''​cube-plot.py'',​ ''​cp2k-sumbias.py''​.+  * The scripts are contained in yet another python package: <​code>​pip install --user https://​github.com/​ltalirz/​asetk/​archive/​master.zip</​code>​... and since you have setup the path variable in [[exercises:​2017_uzh_cmest:​phonon_calculation|a previous exercise]], you should now have the following new commands available: ''​stm.py'',​ ''​cube-plot.py'',​ ''​cp2k-sumbias.py''​. If the installation fails, make sure that you do **not** have the CP2K module loaded: ''​module list''​ should return an empty list. To explicitly unload the CP2K module, run ''​module unload cp2k''​.
  
 ===== Geometry optimization ===== ===== Geometry optimization =====
Line 37: Line 37:
  
 ===== Generating the STM image ===== ===== Generating the STM image =====
 + 
 To get an actual STM image, we now have to combine the wavefunctions into a single one: To get an actual STM image, we now have to combine the wavefunctions into a single one:
  
exercises/2017_uzh_cmest/stm.1510137280.txt.gz ยท Last modified: 2017/11/08 10:34 by tmueller