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exercises:2017_uzh_cmest:stm [2017/11/10 15:06] – [Preparation] tmuellerexercises:2017_uzh_cmest:stm [2018/01/13 23:14] – [Generating the STM image] jglan
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   * 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''. If the installation fails, make sure that you do **not** have the CP2K module loaded: $module listshould return an empty list. To explicitly unload the CP2K module, run ''module unload cp2k''.+  * 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 =====
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 ===== Generating the STM image ===== ===== Generating the STM image =====
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 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.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1